CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100097 (98)

Formula C₃₆H₅₉N₃O₈

MW 661.88

InChIKey YCMKOHGHLOKOCM-LYNGJIEINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 47

Number_Rings 1

Number_Bonds 106

Rotat_Bonds 33

Unbranched_Chain 15

Chiral_Centers 3

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 5.89

logP 7.0386

PSA 182.13

MR 185.383

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -446.26358

PM7_Total_Energy_ev -8144.0157

PM7_Electronic_Energy_ev -87247.1923

PM7_Dipole_Debye 6.00603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.198

PM7_LUMO_Energy_ev -0.089

PM7_COSMO_Area_square_ang 713.7

PM7_COSMO_Volue_cubic_ang 889

PM7_Electron_Affinity_ev 0.089

PM7_Ionization_Energy_ev 9.198

PM7_Energy_Gap_ev 9.109

PM7_Global_Hardness_ev 4.5545

PM7_Global_Softness_ev 0.2195630694917115

PM7_Chemical_Potential_ev -4.6435

PM7_Electronigativity_ev 4.6435

PM7_Back_Donation_Energy_ev -1.138625

PM7_Electrophilicity_ev 2.367119579536722

OPENEYE_Name (2~{S})-2-[[(2~{S})-4-carboxy-2-[[(2~{S})-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-methyl-pentanoic acid

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CCC(=O)O)NC(=O)CCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CCC(=O)O)Cc1ccc(cc1)O

InChI 1/C36H59N3O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(41)37-30(25-27-18-20-28(40)21-19-27)35(45)38-29(22-23-33(42)43)34(44)39-31(36(46)47)24-26(2)3/h18-21,26,29-31,40H,4-17,22-25H2,1-3H3,(H,37,41)(H,38,45)(H,39,44)(H,42,43)(H,46,47)/f/h37-39,42,46H

InChI_3D 1S/C36H59N3O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(41)37-30(25-27-18-20-28(40)21-19-27)35(45)38-29(22-23-33(42)43)34(44)39-31(36(46)47)24-26(2)3/h18-21,26,29-31,40H,4-17,22-25H2,1-3H3,(H,37,41)(H,38,45)(H,39,44)(H,42,43)(H,46,47)/t29-,30-,31-/m0/s1

AuxInfo 1/1/N:12,13,14,18,21,23,25,27,29,31,30,28,26,24,22,19,16,1,2,3,4,20,17,32,15,36,5,6,34,33,35,7,10,9,8,11,37,38,39,45,40,43,46,42,41,44,47/E:(2,3)(18,19)(20,21)(42,43)(46,47)/F:12,13,14,18,21,23,25,27,29,31,30,28,26,24,22,19,16,1,2,3,4,20,17,32,15,36,5,6,34,33,35,7,10,9,8,11,37,38,39,45,40,46,43,42,41,47,44/E:(2,3)(18,19)(20,21)/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s5;s7;s10;s12;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29s30;;s8s15;s9s20;s11s32;s13s14s32;s7s33;s8s34;s9s35;d7;d8;d9;d10;d11;s6;s10;s11;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s45;s46;s47;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.5,-2.866,0;-1,-2,0;-2.5,-3.866,0;-4.5,-1.866,0;-4.366,-5.366,0;16.5,-2.866,0;-2.366,-7.366,0;-3.366,-8.366,0;0,-1,0;2.5,-2.866,0;-3.5,-1.866,0;15.5,-2.866,0;3.5,-2.866,0;-2.5,-1.866,0;14.5,-2.866,0;4.5,-2.866,0;13.5,-2.866,0;5.5,-2.866,0;12.5,-2.866,0;6.5,-2.866,0;11.5,-2.866,0;7.5,-2.866,0;10.5,-2.866,0;8.5,-2.866,0;9.5,-2.866,0;-3.366,-6.366,0;0,-2,0;-2.5,-2.866,0;-3.366,-5.366,0;-3.366,-7.366,0;1,-2,0;-1.5,-2.866,0;-3.366,-4.366,0;1,-3.7321,0;-1.5,-1.134,0;-1.634,-4.366,0;-5,-2.7321,0;-4.866,-4.5,0;0,3.0104,0;-5,-1,0;-4.866,-6.2321,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;16.5,-3.366,0;16.5,-2.366,0;17,-2.866,0;-2.366,-7.866,0;-2.366,-6.866,0;-1.866,-7.366,0;-2.866,-8.366,0;-3.866,-8.366,0;-3.366,-8.866,0;.5,-1,0;-.5,-1,0;2.5,-3.366,0;2.5,-2.366,0;-3.5,-2.366,0;-3.5,-1.366,0;15.5,-2.366,0;15.5,-3.366,0;3.5,-3.366,0;3.5,-2.366,0;-2,-1.866,0;-2.5,-1.366,0;14.5,-2.366,0;14.5,-3.366,0;4.5,-3.366,0;4.5,-2.366,0;13.5,-2.366,0;13.5,-3.366,0;5.5,-3.366,0;5.5,-2.366,0;12.5,-2.366,0;12.5,-3.366,0;6.5,-3.366,0;6.5,-2.366,0;11.5,-2.366,0;11.5,-3.366,0;7.5,-3.366,0;7.5,-2.366,0;10.5,-2.366,0;10.5,-3.366,0;8.5,-3.366,0;8.5,-2.366,0;9.5,-2.366,0;9.5,-3.366,0;-3.866,-6.366,0;-2.866,-6.366,0;0,-2.5,0;-3,-2.866,0;-2.866,-5.366,0;-3.866,-7.366,0;1.25,-1.567,0;-1.25,-3.299,0;-3.799,-4.116,0;-.433,3.2604,0;-5.5,-1,0;-5.366,-6.2321,0;

Duplicates CHEMBL100097

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100097.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100097.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100097.sdf

Formula	C₃₆H₅₉N₃O₈
MW	661.88
InChIKey	YCMKOHGHLOKOCM-LYNGJIEINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	47
Number_Rings	1
Number_Bonds	106
Rotat_Bonds	33
Unbranched_Chain	15
Chiral_Centers	3
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	5.89
logP	7.0386
PSA	182.13
MR	185.383
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-446.26358
PM7_Total_Energy_ev	-8144.0157
PM7_Electronic_Energy_ev	-87247.1923
PM7_Dipole_Debye	6.00603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.198
PM7_LUMO_Energy_ev	-0.089
PM7_COSMO_Area_square_ang	713.7
PM7_COSMO_Volue_cubic_ang	889
PM7_Electron_Affinity_ev	0.089
PM7_Ionization_Energy_ev	9.198
PM7_Energy_Gap_ev	9.109
PM7_Global_Hardness_ev	4.5545
PM7_Global_Softness_ev	0.2195630694917115
PM7_Chemical_Potential_ev	-4.6435
PM7_Electronigativity_ev	4.6435
PM7_Back_Donation_Energy_ev	-1.138625
PM7_Electrophilicity_ev	2.367119579536722
OPENEYE_Name	(2~{S})-2-[[(2~{S})-4-carboxy-2-[[(2~{S})-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-methyl-pentanoic acid
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CCC(=O)O)NC(=O)CCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CCC(=O)O)Cc1ccc(cc1)O
InChI	1/C36H59N3O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(41)37-30(25-27-18-20-28(40)21-19-27)35(45)38-29(22-23-33(42)43)34(44)39-31(36(46)47)24-26(2)3/h18-21,26,29-31,40H,4-17,22-25H2,1-3H3,(H,37,41)(H,38,45)(H,39,44)(H,42,43)(H,46,47)/f/h37-39,42,46H
InChI_3D	1S/C36H59N3O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(41)37-30(25-27-18-20-28(40)21-19-27)35(45)38-29(22-23-33(42)43)34(44)39-31(36(46)47)24-26(2)3/h18-21,26,29-31,40H,4-17,22-25H2,1-3H3,(H,37,41)(H,38,45)(H,39,44)(H,42,43)(H,46,47)/t29-,30-,31-/m0/s1
AuxInfo	1/1/N:12,13,14,18,21,23,25,27,29,31,30,28,26,24,22,19,16,1,2,3,4,20,17,32,15,36,5,6,34,33,35,7,10,9,8,11,37,38,39,45,40,43,46,42,41,44,47/E:(2,3)(18,19)(20,21)(42,43)(46,47)/F:12,13,14,18,21,23,25,27,29,31,30,28,26,24,22,19,16,1,2,3,4,20,17,32,15,36,5,6,34,33,35,7,10,9,8,11,37,38,39,45,40,46,43,42,41,47,44/E:(2,3)(18,19)(20,21)/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s5;s7;s10;s12;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29s30;;s8s15;s9s20;s11s32;s13s14s32;s7s33;s8s34;s9s35;d7;d8;d9;d10;d11;s6;s10;s11;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s45;s46;s47;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.5,-2.866,0;-1,-2,0;-2.5,-3.866,0;-4.5,-1.866,0;-4.366,-5.366,0;16.5,-2.866,0;-2.366,-7.366,0;-3.366,-8.366,0;0,-1,0;2.5,-2.866,0;-3.5,-1.866,0;15.5,-2.866,0;3.5,-2.866,0;-2.5,-1.866,0;14.5,-2.866,0;4.5,-2.866,0;13.5,-2.866,0;5.5,-2.866,0;12.5,-2.866,0;6.5,-2.866,0;11.5,-2.866,0;7.5,-2.866,0;10.5,-2.866,0;8.5,-2.866,0;9.5,-2.866,0;-3.366,-6.366,0;0,-2,0;-2.5,-2.866,0;-3.366,-5.366,0;-3.366,-7.366,0;1,-2,0;-1.5,-2.866,0;-3.366,-4.366,0;1,-3.7321,0;-1.5,-1.134,0;-1.634,-4.366,0;-5,-2.7321,0;-4.866,-4.5,0;0,3.0104,0;-5,-1,0;-4.866,-6.2321,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;16.5,-3.366,0;16.5,-2.366,0;17,-2.866,0;-2.366,-7.866,0;-2.366,-6.866,0;-1.866,-7.366,0;-2.866,-8.366,0;-3.866,-8.366,0;-3.366,-8.866,0;.5,-1,0;-.5,-1,0;2.5,-3.366,0;2.5,-2.366,0;-3.5,-2.366,0;-3.5,-1.366,0;15.5,-2.366,0;15.5,-3.366,0;3.5,-3.366,0;3.5,-2.366,0;-2,-1.866,0;-2.5,-1.366,0;14.5,-2.366,0;14.5,-3.366,0;4.5,-3.366,0;4.5,-2.366,0;13.5,-2.366,0;13.5,-3.366,0;5.5,-3.366,0;5.5,-2.366,0;12.5,-2.366,0;12.5,-3.366,0;6.5,-3.366,0;6.5,-2.366,0;11.5,-2.366,0;11.5,-3.366,0;7.5,-3.366,0;7.5,-2.366,0;10.5,-2.366,0;10.5,-3.366,0;8.5,-3.366,0;8.5,-2.366,0;9.5,-2.366,0;9.5,-3.366,0;-3.866,-6.366,0;-2.866,-6.366,0;0,-2.5,0;-3,-2.866,0;-2.866,-5.366,0;-3.866,-7.366,0;1.25,-1.567,0;-1.25,-3.299,0;-3.799,-4.116,0;-.433,3.2604,0;-5.5,-1,0;-5.366,-6.2321,0;
Duplicates	CHEMBL100097
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100097.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100097.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100097.sdf