CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8006_p0 (3577)

Formula C₃₄H₆₀N₈O₁₈

MW 868.89

InChIKey CKCOYJUVSJOCOA-HCJYAOSFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 60

Number_Rings 2

Number_Bonds 121

Rotat_Bonds 35

Unbranched_Chain 5

Chiral_Centers 15

ONatoms 26

HB_Donor 14

HB_Acceptor 13

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 19

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 26

Lipinski_Violations 3

XLogP3 0

XLogP -7.81

logP -3.8679

PSA 411.24

MR 197.755

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -805.39671

PM7_Total_Energy_ev -11792.67807

PM7_Electronic_Energy_ev -165320.16792

PM7_Dipole_Debye 8.96244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.42

PM7_LUMO_Energy_ev 0.372

PM7_COSMO_Area_square_ang 642.21

PM7_COSMO_Volue_cubic_ang 1004.08

PM7_Electron_Affinity_ev -0.372

PM7_Ionization_Energy_ev 9.42

PM7_Energy_Gap_ev 9.792

PM7_Global_Hardness_ev 4.896

PM7_Global_Softness_ev 0.2042483660130719

PM7_Chemical_Potential_ev -4.524

PM7_Electronigativity_ev 4.524

PM7_Back_Donation_Energy_ev -1.224

PM7_Electrophilicity_ev 2.0901323529411764

OPENEYE_Name (2~{R})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-3-aminooxy-propanoyl]amino]-6-amino-hexanoyl]amino]propanoic acid

SMILES C(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2CO)O)NC(=O)C)OC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C)CCCCN)CON)C)C)CO)O)O

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@@H](C(=O)O)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@@H](NC(=O)C)[C@H](O)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)C)C)CON

InChI 1/C34H60N8O18/c1-13(28(49)42-19(12-56-36)31(52)41-18(8-6-7-9-35)30(51)38-14(2)32(53)54)37-29(50)15(3)57-27-23(40-17(5)46)33(55)58-21(11-44)26(27)60-34-22(39-16(4)45)25(48)24(47)20(10-43)59-34/h13-15,18-27,33-34,43-44,47-48,55H,6-12,35-36H2,1-5H3,(H,37,50)(H,38,51)(H,39,45)(H,40,46)(H,41,52)(H,42,49)(H,53,54)/f/h37-42,53H

InChI_3D 1S/C34H60N8O18/c1-13(28(49)42-19(12-56-36)31(52)41-18(8-6-7-9-35)30(51)38-14(2)32(53)54)37-29(50)15(3)57-27-23(40-17(5)46)33(55)58-21(11-44)26(27)60-34-22(39-16(4)45)25(48)24(47)20(10-43)59-34/h13-15,18-27,33-34,43-44,47-48,55H,6-12,35-36H2,1-5H3,(H,37,50)(H,38,51)(H,39,45)(H,40,46)(H,41,52)(H,42,49)(H,53,54)/t13-,14+,15+,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,33+,34-/m0/s1

AuxInfo 1/1/N:20,22,21,18,19,25,26,27,28,23,24,29,30,34,33,1,2,32,31,14,15,8,9,12,10,13,11,3,6,5,4,7,16,17,35,36,41,42,37,38,40,39,56,57,43,44,54,53,45,48,47,46,49,52,55,60,59,51,50,58/E:(53,54)/F:20,22,21,18,19,25,26,27,28,23,24,29,30,34,33,1,2,32,31,14,15,8,9,12,10,13,11,3,6,5,4,7,16,17,35,36,41,42,37,38,40,39,56,57,43,44,54,53,45,48,47,46,52,49,55,60,59,51,50,58/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s12;s13;s9;s8;s1;s2;;;;s14;s15;;s25;s25;s26;;s3s20;s4s29;s5s27;s6s21;s7s22;s28;;s1s8;s2s9;s3s31;s4s32;s6s30;s5s34;d1;d2;d3;d4;d5;d6;d7;s14s17;s15s16;s7;s10;s12;s16;s23;s24;s13s17;s11s33;s29s36;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s52;s53;s54;s55;s56;s57;/rC:-2.1922,-.6184,0;-6.5748,1.7254,0;-6.4723,4.2836,0;-7.2481,6.5486,0;-4.9831,7.3243,0;-3.8268,4.2475,0;-2.9378,8.5688,0;-.8675,.4975,0;-4.4662,.5565,0;;-3.8219,1.3213,0;.8675,.4975,0;-2.8364,1.1515,0;.8675,1.5027,0;-2.4917,.2073,0;-4.1215,-.3877,0;-.8675,1.5027,0;-2.5324,-1.5588,0;-6.9177,.786,0;-5.1918,4.8838,0;-2.5463,4.8477,0;-2.3376,7.2883,0;1.4725,3.1448,0;-1.3602,-1.1277,0;-6.5237,8.945,0;-6.1835,9.8854,0;-6.8638,8.0047,0;-5.8433,10.8258,0;-8.5286,5.9484,0;-5.532,3.9434,0;-7.5883,5.6082,0;-5.9235,7.6645,0;-2.8865,3.9073,0;-3.278,7.6285,0;-5.5032,11.7661,0;-10.2338,5.6442,0;-1.2077,-.4429,0;-5.5898,1.8981,0;-6.6479,5.268,0;-6.2636,6.7241,0;-4.5916,3.6032,0;-4.2183,7.9686,0;-2.8364,.1464,0;-7.2169,2.492,0;-7.2371,3.6393,0;-7.8924,7.3133,0;-4.8075,6.3399,0;-4.0024,5.232,0;-3.5821,9.3336,0;0,2.0104,0;-3.1325,-.5671,0;-1.9533,8.7444,0;1.1236,-1.3417,0;2.5912,.7997,0;-5.8452,-.69,0;1.8182,4.0831,0;-.7136,-1.8906,0;-1.852,1.3271,0;-3.2266,2.967,0;-9.469,6.2885,0;-1.36,.5838,0;-4.8992,.3065,0;-.321,-.3833,0;-4.255,1.5713,0;1.0376,.0273,0;-2.8379,1.6515,0;1.3597,1.4149,0;-2.0594,.4586,0;-4.1229,-.8877,0;-1.0404,1.9719,0;-3.0025,-1.3887,0;-2.0622,-1.7289,0;-2.7025,-2.0289,0;-7.3874,.9575,0;-6.448,.6146,0;-7.0891,.3163,0;-5.662,5.0538,0;-4.7216,4.7137,0;-5.0217,5.3539,0;-2.0761,4.6776,0;-3.0165,5.0178,0;-2.3762,5.3179,0;-2.5077,6.8181,0;-2.1675,7.7585,0;-1.8674,7.1182,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.7416,-1.451,0;-.9788,-.8044,0;-6.0535,8.775,0;-6.9939,9.1151,0;-5.7133,9.7153,0;-6.6537,10.0555,0;-7.0339,7.5345,0;-7.334,8.1748,0;-6.3135,10.9959,0;-5.3731,10.6557,0;-8.6987,5.4782,0;-8.3586,6.4185,0;-5.7021,3.4732,0;-7.7584,5.138,0;-5.7534,8.1347,0;-2.4163,3.7373,0;-3.4481,7.1583,0;-5.8253,12.1485,0;-5.0109,11.8539,0;-10.704,5.8143,0;-10.146,5.152,0;-.8856,-.8253,0;-5.4184,2.3678,0;-6.2655,5.5902,0;-5.9415,6.3418,0;-4.5038,3.111,0;-4.3061,8.4609,0;-1.7833,9.2146,0;.9521,-1.8113,0;2.9122,.4164,0;-6.0166,-1.1596,0;1.4983,4.4674,0;-.8823,-2.3613,0;

Duplicates ChEBI8006_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8006_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8006_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8006_p0.sdf

Formula	C₃₄H₆₀N₈O₁₈
MW	868.89
InChIKey	CKCOYJUVSJOCOA-HCJYAOSFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	60
Number_Rings	2
Number_Bonds	121
Rotat_Bonds	35
Unbranched_Chain	5
Chiral_Centers	15
ONatoms	26
HB_Donor	14
HB_Acceptor	13
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	19
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	26
Lipinski_Violations	3
XLogP3	0
XLogP	-7.81
logP	-3.8679
PSA	411.24
MR	197.755
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-805.39671
PM7_Total_Energy_ev	-11792.67807
PM7_Electronic_Energy_ev	-165320.16792
PM7_Dipole_Debye	8.96244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.42
PM7_LUMO_Energy_ev	0.372
PM7_COSMO_Area_square_ang	642.21
PM7_COSMO_Volue_cubic_ang	1004.08
PM7_Electron_Affinity_ev	-0.372
PM7_Ionization_Energy_ev	9.42
PM7_Energy_Gap_ev	9.792
PM7_Global_Hardness_ev	4.896
PM7_Global_Softness_ev	0.2042483660130719
PM7_Chemical_Potential_ev	-4.524
PM7_Electronigativity_ev	4.524
PM7_Back_Donation_Energy_ev	-1.224
PM7_Electrophilicity_ev	2.0901323529411764
OPENEYE_Name	(2~{R})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-3-aminooxy-propanoyl]amino]-6-amino-hexanoyl]amino]propanoic acid
SMILES	C(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2CO)O)NC(=O)C)OC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C)CCCCN)CON)C)C)CO)O)O
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@@H](C(=O)O)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@@H](NC(=O)C)[C@H](O)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)C)C)CON
InChI	1/C34H60N8O18/c1-13(28(49)42-19(12-56-36)31(52)41-18(8-6-7-9-35)30(51)38-14(2)32(53)54)37-29(50)15(3)57-27-23(40-17(5)46)33(55)58-21(11-44)26(27)60-34-22(39-16(4)45)25(48)24(47)20(10-43)59-34/h13-15,18-27,33-34,43-44,47-48,55H,6-12,35-36H2,1-5H3,(H,37,50)(H,38,51)(H,39,45)(H,40,46)(H,41,52)(H,42,49)(H,53,54)/f/h37-42,53H
InChI_3D	1S/C34H60N8O18/c1-13(28(49)42-19(12-56-36)31(52)41-18(8-6-7-9-35)30(51)38-14(2)32(53)54)37-29(50)15(3)57-27-23(40-17(5)46)33(55)58-21(11-44)26(27)60-34-22(39-16(4)45)25(48)24(47)20(10-43)59-34/h13-15,18-27,33-34,43-44,47-48,55H,6-12,35-36H2,1-5H3,(H,37,50)(H,38,51)(H,39,45)(H,40,46)(H,41,52)(H,42,49)(H,53,54)/t13-,14+,15+,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,33+,34-/m0/s1
AuxInfo	1/1/N:20,22,21,18,19,25,26,27,28,23,24,29,30,34,33,1,2,32,31,14,15,8,9,12,10,13,11,3,6,5,4,7,16,17,35,36,41,42,37,38,40,39,56,57,43,44,54,53,45,48,47,46,49,52,55,60,59,51,50,58/E:(53,54)/F:20,22,21,18,19,25,26,27,28,23,24,29,30,34,33,1,2,32,31,14,15,8,9,12,10,13,11,3,6,5,4,7,16,17,35,36,41,42,37,38,40,39,56,57,43,44,54,53,45,48,47,46,52,49,55,60,59,51,50,58/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s12;s13;s9;s8;s1;s2;;;;s14;s15;;s25;s25;s26;;s3s20;s4s29;s5s27;s6s21;s7s22;s28;;s1s8;s2s9;s3s31;s4s32;s6s30;s5s34;d1;d2;d3;d4;d5;d6;d7;s14s17;s15s16;s7;s10;s12;s16;s23;s24;s13s17;s11s33;s29s36;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s52;s53;s54;s55;s56;s57;/rC:-2.1922,-.6184,0;-6.5748,1.7254,0;-6.4723,4.2836,0;-7.2481,6.5486,0;-4.9831,7.3243,0;-3.8268,4.2475,0;-2.9378,8.5688,0;-.8675,.4975,0;-4.4662,.5565,0;;-3.8219,1.3213,0;.8675,.4975,0;-2.8364,1.1515,0;.8675,1.5027,0;-2.4917,.2073,0;-4.1215,-.3877,0;-.8675,1.5027,0;-2.5324,-1.5588,0;-6.9177,.786,0;-5.1918,4.8838,0;-2.5463,4.8477,0;-2.3376,7.2883,0;1.4725,3.1448,0;-1.3602,-1.1277,0;-6.5237,8.945,0;-6.1835,9.8854,0;-6.8638,8.0047,0;-5.8433,10.8258,0;-8.5286,5.9484,0;-5.532,3.9434,0;-7.5883,5.6082,0;-5.9235,7.6645,0;-2.8865,3.9073,0;-3.278,7.6285,0;-5.5032,11.7661,0;-10.2338,5.6442,0;-1.2077,-.4429,0;-5.5898,1.8981,0;-6.6479,5.268,0;-6.2636,6.7241,0;-4.5916,3.6032,0;-4.2183,7.9686,0;-2.8364,.1464,0;-7.2169,2.492,0;-7.2371,3.6393,0;-7.8924,7.3133,0;-4.8075,6.3399,0;-4.0024,5.232,0;-3.5821,9.3336,0;0,2.0104,0;-3.1325,-.5671,0;-1.9533,8.7444,0;1.1236,-1.3417,0;2.5912,.7997,0;-5.8452,-.69,0;1.8182,4.0831,0;-.7136,-1.8906,0;-1.852,1.3271,0;-3.2266,2.967,0;-9.469,6.2885,0;-1.36,.5838,0;-4.8992,.3065,0;-.321,-.3833,0;-4.255,1.5713,0;1.0376,.0273,0;-2.8379,1.6515,0;1.3597,1.4149,0;-2.0594,.4586,0;-4.1229,-.8877,0;-1.0404,1.9719,0;-3.0025,-1.3887,0;-2.0622,-1.7289,0;-2.7025,-2.0289,0;-7.3874,.9575,0;-6.448,.6146,0;-7.0891,.3163,0;-5.662,5.0538,0;-4.7216,4.7137,0;-5.0217,5.3539,0;-2.0761,4.6776,0;-3.0165,5.0178,0;-2.3762,5.3179,0;-2.5077,6.8181,0;-2.1675,7.7585,0;-1.8674,7.1182,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.7416,-1.451,0;-.9788,-.8044,0;-6.0535,8.775,0;-6.9939,9.1151,0;-5.7133,9.7153,0;-6.6537,10.0555,0;-7.0339,7.5345,0;-7.334,8.1748,0;-6.3135,10.9959,0;-5.3731,10.6557,0;-8.6987,5.4782,0;-8.3586,6.4185,0;-5.7021,3.4732,0;-7.7584,5.138,0;-5.7534,8.1347,0;-2.4163,3.7373,0;-3.4481,7.1583,0;-5.8253,12.1485,0;-5.0109,11.8539,0;-10.704,5.8143,0;-10.146,5.152,0;-.8856,-.8253,0;-5.4184,2.3678,0;-6.2655,5.5902,0;-5.9415,6.3418,0;-4.5038,3.111,0;-4.3061,8.4609,0;-1.7833,9.2146,0;.9521,-1.8113,0;2.9122,.4164,0;-6.0166,-1.1596,0;1.4983,4.4674,0;-.8823,-2.3613,0;
Duplicates	ChEBI8006_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8006_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8006_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8006_p0.sdf