CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8006_p7 (3578)

Formula C₃₄H₆₀N₈O₁₈

MW 868.89

InChIKey CKCOYJUVSJOCOA-NRQAORHLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 60

Number_Rings 2

Number_Bonds 122

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 13

Lipinski_HB_Acceptors 26

Lipinski_Violations 3

XLogP3 0

XLogP -7.09

logP -5.285

PSA 412.86

MR 199.013

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -767.79131

PM7_Total_Energy_ev -11791.55868

PM7_Electronic_Energy_ev -159169.30795

PM7_Dipole_Debye 23.8613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.025

PM7_LUMO_Energy_ev -0.198

PM7_COSMO_Area_square_ang 686.5

PM7_COSMO_Volue_cubic_ang 995.06

PM7_Electron_Affinity_ev 0.198

PM7_Ionization_Energy_ev 9.025

PM7_Energy_Gap_ev 8.827

PM7_Global_Hardness_ev 4.4135

PM7_Global_Softness_ev 0.22657754616517503

PM7_Chemical_Potential_ev -4.6115

PM7_Electronigativity_ev 4.6115

PM7_Back_Donation_Energy_ev -1.103375

PM7_Electrophilicity_ev 2.40919137305993

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-azaniumyl-hexanoyl]amino]propanoate

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)CCCC[NH3+])CON)C)C)CO)O)O

Canonical_SMILES [NH3+]CCCC[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/h35,37-42H

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)/p+1/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:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNOOOOOOOOOO-OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s53;s54;s55;s56;s57;s35;/rC:-2.1922,-.6184,0;-6.5748,1.7254,0;-.8815,6.904,0;.7833,8.9603,0;-.4612,11.0056,0;-2.5463,4.8477,0;-3.1067,11.0417,0;-.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;-7.2169,2.492,0;-2.162,6.3038,0;-3.8268,4.2475,0;-1.8261,11.6419,0;1.4725,3.1448,0;-1.3602,-1.1277,0;1.1595,12.5462,0;1.4997,13.4866,0;.8194,11.6058,0;1.8399,14.4269,0;1.3835,7.6798,0;-1.2217,5.9637,0;.4431,8.02,0;.4792,10.6655,0;-2.8865,3.9073,0;-2.1663,10.7015,0;2.18,15.3673,0;2.4995,6.3552,0;-1.2077,-.4429,0;-5.5898,1.8981,0;.103,7.0796,0;.139,9.7251,0;-1.5618,5.0233,0;-1.2259,10.3613,0;-2.8364,.1464,0;-6.9177,.786,0;-1.5258,7.6688,0;1.7678,9.1359,0;-.6368,11.9901,0;-3.1906,5.6125,0;-3.8715,10.3974,0;0,2.0104,0;-3.1325,-.5671,0;-3.2823,12.0262,0;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;2.3239,7.3396,0;-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;-7.6002,2.171,0;-6.8335,2.8131,0;-7.5379,2.8754,0;-1.9919,6.774,0;-2.3321,5.8336,0;-2.6322,6.4739,0;-3.6567,4.7177,0;-3.9969,3.7773,0;-4.297,4.4176,0;-2.2963,11.812,0;-1.356,11.4718,0;-1.6561,12.1121,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.7416,-1.451,0;-.9788,-.8044,0;1.6297,12.3761,0;.6894,12.7163,0;1.0295,13.6566,0;1.9699,13.3165,0;1.2895,11.4357,0;.3492,11.7759,0;1.3697,14.597,0;2.3101,14.2568,0;1.2134,7.2096,0;1.5536,8.15,0;-.7515,5.7936,0;-.027,8.19,0;.9494,10.4954,0;-2.4163,3.7373,0;-2.3364,10.2313,0;1.7099,15.5374,0;2.6502,15.1972,0;2.1171,6.033,0;2.9696,6.1851,0;-.8856,-.8253,0;-5.4184,2.3678,0;.4251,6.6972,0;-.3532,9.6373,0;-1.2397,4.6409,0;-1.1382,9.8691,0;.9521,-1.8113,0;2.9122,.4164,0;-6.0166,-1.1596,0;1.4983,4.4674,0;-.8823,-2.3613,0;2.3501,15.8375,0;

Duplicates ChEBI8006_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8006_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8006_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8006_p7.sdf

Formula	C₃₄H₆₀N₈O₁₈
MW	868.89
InChIKey	CKCOYJUVSJOCOA-NRQAORHLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	60
Number_Rings	2
Number_Bonds	122
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	13
Lipinski_HB_Acceptors	26
Lipinski_Violations	3
XLogP3	0
XLogP	-7.09
logP	-5.285
PSA	412.86
MR	199.013
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-767.79131
PM7_Total_Energy_ev	-11791.55868
PM7_Electronic_Energy_ev	-159169.30795
PM7_Dipole_Debye	23.8613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.025
PM7_LUMO_Energy_ev	-0.198
PM7_COSMO_Area_square_ang	686.5
PM7_COSMO_Volue_cubic_ang	995.06
PM7_Electron_Affinity_ev	0.198
PM7_Ionization_Energy_ev	9.025
PM7_Energy_Gap_ev	8.827
PM7_Global_Hardness_ev	4.4135
PM7_Global_Softness_ev	0.22657754616517503
PM7_Chemical_Potential_ev	-4.6115
PM7_Electronigativity_ev	4.6115
PM7_Back_Donation_Energy_ev	-1.103375
PM7_Electrophilicity_ev	2.40919137305993
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-azaniumyl-hexanoyl]amino]propanoate
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)CCCC[NH3+])CON)C)C)CO)O)O
Canonical_SMILES	[NH3+]CCCC[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/h35,37-42H
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)/p+1/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:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNOOOOOOOOOO-OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s53;s54;s55;s56;s57;s35;/rC:-2.1922,-.6184,0;-6.5748,1.7254,0;-.8815,6.904,0;.7833,8.9603,0;-.4612,11.0056,0;-2.5463,4.8477,0;-3.1067,11.0417,0;-.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;-7.2169,2.492,0;-2.162,6.3038,0;-3.8268,4.2475,0;-1.8261,11.6419,0;1.4725,3.1448,0;-1.3602,-1.1277,0;1.1595,12.5462,0;1.4997,13.4866,0;.8194,11.6058,0;1.8399,14.4269,0;1.3835,7.6798,0;-1.2217,5.9637,0;.4431,8.02,0;.4792,10.6655,0;-2.8865,3.9073,0;-2.1663,10.7015,0;2.18,15.3673,0;2.4995,6.3552,0;-1.2077,-.4429,0;-5.5898,1.8981,0;.103,7.0796,0;.139,9.7251,0;-1.5618,5.0233,0;-1.2259,10.3613,0;-2.8364,.1464,0;-6.9177,.786,0;-1.5258,7.6688,0;1.7678,9.1359,0;-.6368,11.9901,0;-3.1906,5.6125,0;-3.8715,10.3974,0;0,2.0104,0;-3.1325,-.5671,0;-3.2823,12.0262,0;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;2.3239,7.3396,0;-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;-7.6002,2.171,0;-6.8335,2.8131,0;-7.5379,2.8754,0;-1.9919,6.774,0;-2.3321,5.8336,0;-2.6322,6.4739,0;-3.6567,4.7177,0;-3.9969,3.7773,0;-4.297,4.4176,0;-2.2963,11.812,0;-1.356,11.4718,0;-1.6561,12.1121,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.7416,-1.451,0;-.9788,-.8044,0;1.6297,12.3761,0;.6894,12.7163,0;1.0295,13.6566,0;1.9699,13.3165,0;1.2895,11.4357,0;.3492,11.7759,0;1.3697,14.597,0;2.3101,14.2568,0;1.2134,7.2096,0;1.5536,8.15,0;-.7515,5.7936,0;-.027,8.19,0;.9494,10.4954,0;-2.4163,3.7373,0;-2.3364,10.2313,0;1.7099,15.5374,0;2.6502,15.1972,0;2.1171,6.033,0;2.9696,6.1851,0;-.8856,-.8253,0;-5.4184,2.3678,0;.4251,6.6972,0;-.3532,9.6373,0;-1.2397,4.6409,0;-1.1382,9.8691,0;.9521,-1.8113,0;2.9122,.4164,0;-6.0166,-1.1596,0;1.4983,4.4674,0;-.8823,-2.3613,0;2.3501,15.8375,0;
Duplicates	ChEBI8006_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8006_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8006_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8006_p7.sdf