CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7988 (3575)

Formula C₃₃H₆₁N₅O₉

MW 671.87

InChIKey QNPQJKICJQEMBY-MVXLVCCXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 107

Rotat_Bonds 29

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 14

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 2.24

logP 3.0316

PSA 223.26

MR 179.849

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -513.8268

PM7_Total_Energy_ev -8471.05168

PM7_Electronic_Energy_ev -93614.89358

PM7_Dipole_Debye 3.28316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.528

PM7_LUMO_Energy_ev 0.269

PM7_COSMO_Area_square_ang 716.48

PM7_COSMO_Volue_cubic_ang 887.57

PM7_Electron_Affinity_ev -0.269

PM7_Ionization_Energy_ev 9.528

PM7_Energy_Gap_ev 9.797

PM7_Global_Hardness_ev 4.8985

PM7_Global_Softness_ev 0.20414412575278146

PM7_Chemical_Potential_ev -4.6295

PM7_Electronigativity_ev 4.6295

PM7_Back_Donation_Energy_ev -1.224625

PM7_Electrophilicity_ev 2.1876360365417984

OPENEYE_Name (3~{S},4~{S})-3-hydroxy-4-[[(2~{S})-2-[[(3~{S},4~{S})-3-hydroxy-6-methyl-4-[[(2~{S})-3-methyl-2-[[(2~{S})-3-methyl-2-(2-methylpropanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methyl-heptanoic acid

SMILES C(=O)(CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C)C)O)NC(C(=O)NC(CC(C)C)C(CC(=O)O)O)C

Canonical_SMILES CC(C[C@@H]([C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@H](CC(=O)O)O)CC(C)C)C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C(C)C)C

InChI 1/C33H61N5O9/c1-16(2)12-22(36-32(46)28(18(5)6)38-33(47)29(19(7)8)37-30(44)20(9)10)24(39)14-26(41)34-21(11)31(45)35-23(13-17(3)4)25(40)15-27(42)43/h16-25,28-29,39-40H,12-15H2,1-11H3,(H,34,41)(H,35,45)(H,36,46)(H,37,44)(H,38,47)(H,42,43)/f/h34-38,42H

InChI_3D 1S/C33H61N5O9/c1-16(2)12-22(36-32(46)28(18(5)6)38-33(47)29(19(7)8)37-30(44)20(9)10)24(39)14-26(41)34-21(11)31(45)35-23(13-17(3)4)25(40)15-27(42)43/h16-25,28-29,39-40H,12-15H2,1-11H3,(H,34,41)(H,35,45)(H,36,46)(H,37,44)(H,38,47)(H,42,43)/t21-,22-,23-,24-,25-,28-,29-/m0/s1

AuxInfo 1/1/N:10,11,12,13,16,17,14,15,7,8,9,20,21,18,19,26,27,29,28,22,24,30,31,32,33,1,6,25,23,2,4,5,3,34,37,38,35,36,46,47,39,44,45,40,42,43,41/E:(1,2)(3,4)(5,6)(7,8)(9,10)(42,43)/F:10,11,12,13,16,17,14,15,7,8,9,20,21,18,19,26,27,29,28,22,24,30,31,32,33,1,6,25,23,2,4,5,3,34,37,38,35,36,46,47,39,45,44,40,42,43,41/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;s1;s6;;;s2s7s8;s3;s4s9;s5;s10s11s20;s12s13s21;s14s15s23;s16s17s25;s20;s21;s18s30;s19s31;s1s24;s2s23;s3s25;s4s31;s5s30;d1;d2;d3;d4;d5;d6;s6;s32;s33;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s45;s46;s47;/rC:;-2,-7.1962,0;.2321,-6.3301,0;-.866,2.2321,0;-.634,-4.0981,0;-3.8301,4.0981,0;-3.366,-7.5622,0;-2.366,-5.8301,0;.866,1.2321,0;-3.366,-3.8301,0;-3.7321,-2.4641,0;-4.4641,1,0;-4.0981,-.366,0;.0981,-8.5622,0;-1.2679,-8.9282,0;1.5981,-4.2321,0;1.9641,-5.5981,0;-.5,-.866,0;-2.9641,3.5981,0;-2,-3.4641,0;-3.0981,1.366,0;-2.866,-6.6962,0;-.2679,-7.1962,0;0,1.7321,0;.2321,-4.5981,0;-2.866,-2.9641,0;-3.5981,.5,0;-.7679,-8.0622,0;1.0981,-5.0981,0;-1.5,-2.5981,0;-2.5981,2.2321,0;-1,-1.7321,0;-2.0981,3.0981,0;-.5,.866,0;-1.134,-6.6962,0;-.2679,-5.4641,0;-1.7321,1.7321,0;-.634,-3.0981,0;1,0,0;-2,-8.1962,0;1.2321,-6.3301,0;-.866,3.2321,0;-1.5,-4.5981,0;-4.6962,3.5981,0;-3.8301,5.0981,0;-1.866,-1.2321,0;-1.5981,3.9641,0;-2.933,-7.8122,0;-3.799,-7.3122,0;-3.616,-7.9952,0;-2.799,-5.5801,0;-1.933,-6.0801,0;-2.116,-5.3971,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-3.799,-3.5801,0;-2.933,-4.0801,0;-3.616,-4.2631,0;-3.4821,-2.0311,0;-3.9821,-2.8971,0;-4.1651,-2.2141,0;-4.2141,1.433,0;-4.8971,1.25,0;-4.7141,.567,0;-4.5311,-.116,0;-3.6651,-.616,0;-4.3481,-.799,0;.3481,-8.1292,0;-.1519,-8.9952,0;.5311,-8.8122,0;-.8349,-9.1782,0;-1.701,-8.6782,0;-1.5179,-9.3612,0;1.1651,-3.9821,0;2.0311,-4.4821,0;1.8481,-3.799,0;2.2141,-5.1651,0;2.3971,-5.8481,0;1.7141,-6.0311,0;-.933,-.616,0;-.067,-1.116,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-2.6651,1.116,0;-3.5311,1.616,0;-3.299,-6.4462,0;.1651,-7.4462,0;.25,2.1651,0;.4821,-4.1651,0;-2.616,-2.5311,0;-3.1651,.25,0;-1.201,-7.8122,0;.8481,-5.5311,0;-1.933,-2.3481,0;-3.0311,2.4821,0;-.567,-1.9821,0;-1.6651,2.8481,0;-1,.866,0;-1.134,-6.1962,0;-.7679,-5.4641,0;-1.7321,1.2321,0;-.201,-2.8481,0;-4.2631,5.3481,0;-1.866,-.7321,0;-1.8481,4.3971,0;

Duplicates ChEBI7988

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7988.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7988.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7988.sdf

Formula	C₃₃H₆₁N₅O₉
MW	671.87
InChIKey	QNPQJKICJQEMBY-MVXLVCCXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	107
Rotat_Bonds	29
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	14
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	2.24
logP	3.0316
PSA	223.26
MR	179.849
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-513.8268
PM7_Total_Energy_ev	-8471.05168
PM7_Electronic_Energy_ev	-93614.89358
PM7_Dipole_Debye	3.28316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.528
PM7_LUMO_Energy_ev	0.269
PM7_COSMO_Area_square_ang	716.48
PM7_COSMO_Volue_cubic_ang	887.57
PM7_Electron_Affinity_ev	-0.269
PM7_Ionization_Energy_ev	9.528
PM7_Energy_Gap_ev	9.797
PM7_Global_Hardness_ev	4.8985
PM7_Global_Softness_ev	0.20414412575278146
PM7_Chemical_Potential_ev	-4.6295
PM7_Electronigativity_ev	4.6295
PM7_Back_Donation_Energy_ev	-1.224625
PM7_Electrophilicity_ev	2.1876360365417984
OPENEYE_Name	(3~{S},4~{S})-3-hydroxy-4-[[(2~{S})-2-[[(3~{S},4~{S})-3-hydroxy-6-methyl-4-[[(2~{S})-3-methyl-2-[[(2~{S})-3-methyl-2-(2-methylpropanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methyl-heptanoic acid
SMILES	C(=O)(CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C)C)O)NC(C(=O)NC(CC(C)C)C(CC(=O)O)O)C
Canonical_SMILES	CC(C[C@@H]([C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@H](CC(=O)O)O)CC(C)C)C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C(C)C)C
InChI	1/C33H61N5O9/c1-16(2)12-22(36-32(46)28(18(5)6)38-33(47)29(19(7)8)37-30(44)20(9)10)24(39)14-26(41)34-21(11)31(45)35-23(13-17(3)4)25(40)15-27(42)43/h16-25,28-29,39-40H,12-15H2,1-11H3,(H,34,41)(H,35,45)(H,36,46)(H,37,44)(H,38,47)(H,42,43)/f/h34-38,42H
InChI_3D	1S/C33H61N5O9/c1-16(2)12-22(36-32(46)28(18(5)6)38-33(47)29(19(7)8)37-30(44)20(9)10)24(39)14-26(41)34-21(11)31(45)35-23(13-17(3)4)25(40)15-27(42)43/h16-25,28-29,39-40H,12-15H2,1-11H3,(H,34,41)(H,35,45)(H,36,46)(H,37,44)(H,38,47)(H,42,43)/t21-,22-,23-,24-,25-,28-,29-/m0/s1
AuxInfo	1/1/N:10,11,12,13,16,17,14,15,7,8,9,20,21,18,19,26,27,29,28,22,24,30,31,32,33,1,6,25,23,2,4,5,3,34,37,38,35,36,46,47,39,44,45,40,42,43,41/E:(1,2)(3,4)(5,6)(7,8)(9,10)(42,43)/F:10,11,12,13,16,17,14,15,7,8,9,20,21,18,19,26,27,29,28,22,24,30,31,32,33,1,6,25,23,2,4,5,3,34,37,38,35,36,46,47,39,45,44,40,42,43,41/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;s1;s6;;;s2s7s8;s3;s4s9;s5;s10s11s20;s12s13s21;s14s15s23;s16s17s25;s20;s21;s18s30;s19s31;s1s24;s2s23;s3s25;s4s31;s5s30;d1;d2;d3;d4;d5;d6;s6;s32;s33;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s45;s46;s47;/rC:;-2,-7.1962,0;.2321,-6.3301,0;-.866,2.2321,0;-.634,-4.0981,0;-3.8301,4.0981,0;-3.366,-7.5622,0;-2.366,-5.8301,0;.866,1.2321,0;-3.366,-3.8301,0;-3.7321,-2.4641,0;-4.4641,1,0;-4.0981,-.366,0;.0981,-8.5622,0;-1.2679,-8.9282,0;1.5981,-4.2321,0;1.9641,-5.5981,0;-.5,-.866,0;-2.9641,3.5981,0;-2,-3.4641,0;-3.0981,1.366,0;-2.866,-6.6962,0;-.2679,-7.1962,0;0,1.7321,0;.2321,-4.5981,0;-2.866,-2.9641,0;-3.5981,.5,0;-.7679,-8.0622,0;1.0981,-5.0981,0;-1.5,-2.5981,0;-2.5981,2.2321,0;-1,-1.7321,0;-2.0981,3.0981,0;-.5,.866,0;-1.134,-6.6962,0;-.2679,-5.4641,0;-1.7321,1.7321,0;-.634,-3.0981,0;1,0,0;-2,-8.1962,0;1.2321,-6.3301,0;-.866,3.2321,0;-1.5,-4.5981,0;-4.6962,3.5981,0;-3.8301,5.0981,0;-1.866,-1.2321,0;-1.5981,3.9641,0;-2.933,-7.8122,0;-3.799,-7.3122,0;-3.616,-7.9952,0;-2.799,-5.5801,0;-1.933,-6.0801,0;-2.116,-5.3971,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-3.799,-3.5801,0;-2.933,-4.0801,0;-3.616,-4.2631,0;-3.4821,-2.0311,0;-3.9821,-2.8971,0;-4.1651,-2.2141,0;-4.2141,1.433,0;-4.8971,1.25,0;-4.7141,.567,0;-4.5311,-.116,0;-3.6651,-.616,0;-4.3481,-.799,0;.3481,-8.1292,0;-.1519,-8.9952,0;.5311,-8.8122,0;-.8349,-9.1782,0;-1.701,-8.6782,0;-1.5179,-9.3612,0;1.1651,-3.9821,0;2.0311,-4.4821,0;1.8481,-3.799,0;2.2141,-5.1651,0;2.3971,-5.8481,0;1.7141,-6.0311,0;-.933,-.616,0;-.067,-1.116,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-2.6651,1.116,0;-3.5311,1.616,0;-3.299,-6.4462,0;.1651,-7.4462,0;.25,2.1651,0;.4821,-4.1651,0;-2.616,-2.5311,0;-3.1651,.25,0;-1.201,-7.8122,0;.8481,-5.5311,0;-1.933,-2.3481,0;-3.0311,2.4821,0;-.567,-1.9821,0;-1.6651,2.8481,0;-1,.866,0;-1.134,-6.1962,0;-.7679,-5.4641,0;-1.7321,1.2321,0;-.201,-2.8481,0;-4.2631,5.3481,0;-1.866,-.7321,0;-1.8481,4.3971,0;
Duplicates	ChEBI7988
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7988.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7988.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7988.sdf