CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100480_p0 (500)

Formula C₃₀H₄₁N₅O₇

MW 583.68

InChIKey JVCXXLBLDDZMDG-USCZXINONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 84

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.18

logP 2.7181

PSA 199.95

MR 156.441

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.99983

PM7_Total_Energy_ev -7239.14785

PM7_Electronic_Energy_ev -81133.8112

PM7_Dipole_Debye 4.05225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev 0.067

PM7_COSMO_Area_square_ang 508.98

PM7_COSMO_Volue_cubic_ang 741.7

PM7_Electron_Affinity_ev -0.067

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 8.845

PM7_Global_Hardness_ev 4.4225

PM7_Global_Softness_ev 0.22611644997173544

PM7_Chemical_Potential_ev -4.3555

PM7_Electronigativity_ev 4.3555

PM7_Back_Donation_Energy_ev -1.105625

PM7_Electrophilicity_ev 2.1447575183719616

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[2-[[2-[[(2~{S})-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoic acid

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)O)CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc2c(cc(cc2C)O)C)N

Canonical_SMILES CC(C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1c(C)cc(cc1C)O)N)C

InChI 1/C30H41N5O7/c1-17(2)10-25(30(41)42)35-29(40)24(13-20-8-6-5-7-9-20)34-27(38)16-32-26(37)15-33-28(39)23(31)14-22-18(3)11-21(36)12-19(22)4/h5-9,11-12,17,23-25,36H,10,13-16,31H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/f/h32-35,41H

InChI_3D 1S/C30H41N5O7/c1-17(2)10-25(30(41)42)35-29(40)24(13-20-8-6-5-7-9-20)34-27(38)16-32-26(37)15-33-28(39)23(31)14-22-18(3)11-21(36)12-19(22)4/h5-9,11-12,17,23-25,36H,10,13-16,31H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/t23-,24-,25-/m0/s1

AuxInfo 1/1/N:20,21,18,19,1,2,3,4,5,26,6,7,22,23,24,25,30,9,10,8,12,11,27,28,29,13,14,15,16,17,31,32,33,34,35,41,36,37,38,39,40,42/E:(1,2)(3,4)(6,7)(8,9)(11,12)(18,19)(41,42)/F:20,21,18,19,1,2,3,4,5,26,6,7,22,23,24,25,30,9,10,8,12,11,27,28,29,13,14,15,16,17,31,32,33,34,35,41,36,37,38,39,42,40/E:(1,2)(3,4)(6,7)(8,9)(11,12)(18,19)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s9d10;s6d7;;;;;;s9;s10;;;s8;s11;s13;s14;;s15s23;s16s22;s17s26;s20s21s26;s27;s13s25;s15s24;s14s28;s16s29;d13;d14;d15;d16;d17;s12;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s32;s33;s34;s35;s41;s42;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;11.0027,7.476,0;11.0027,5.741,0;0,2.0104,0;9.9975,7.476,0;9.9975,5.741,0;9.5,6.6085,0;11.5104,6.6085,0;4,5.7425,0;1.5,4.8764,0;6.5,6.6085,0;0,5.0104,0;-.866,7.5104,0;9.4962,8.3413,0;9.4962,4.8757,0;-2.866,5.5104,0;-3.866,6.5104,0;0,3.0104,0;8.5,6.6085,0;5,5.7425,0;2.5,4.8764,0;-1.866,6.5104,0;7.5,6.6085,0;0,4.0104,0;-.866,6.5104,0;-2.866,6.5104,0;7.5,7.6085,0;3.5,4.8764,0;6,5.7425,0;1,4.0104,0;-.866,5.5104,0;3.5,6.6085,0;1,5.7425,0;6,7.4745,0;.866,5.5104,0;0,8.0104,0;12.5104,6.6085,0;-1.7321,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;11.2514,7.9097,0;11.2514,5.3072,0;9.0636,8.0906,0;9.9289,8.5919,0;9.2456,8.7739,0;9.9289,4.6251,0;9.0636,5.1263,0;9.2456,4.443,0;-2.366,5.5104,0;-3.366,5.5104,0;-2.866,5.0104,0;-3.866,6.0104,0;-3.866,7.0104,0;-4.366,6.5104,0;-.5,3.0104,0;.5,3.0104,0;8.5,6.1085,0;8.5,7.1085,0;5,6.2425,0;5,5.2425,0;2.5,5.3764,0;2.5,4.3764,0;-1.866,6.0104,0;-1.866,7.0104,0;7.5,6.1085,0;-.5,4.0104,0;-.366,6.5104,0;-2.866,7.0104,0;7.067,7.8585,0;7.933,7.8585,0;3.75,4.4434,0;6.25,5.3094,0;1.25,3.5774,0;-1.299,5.2604,0;12.7604,7.0415,0;-1.7321,8.5104,0;

Duplicates CHEMBL100480_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100480_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100480_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100480_p0.sdf

Formula	C₃₀H₄₁N₅O₇
MW	583.68
InChIKey	JVCXXLBLDDZMDG-USCZXINONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	84
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.18
logP	2.7181
PSA	199.95
MR	156.441
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.99983
PM7_Total_Energy_ev	-7239.14785
PM7_Electronic_Energy_ev	-81133.8112
PM7_Dipole_Debye	4.05225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	0.067
PM7_COSMO_Area_square_ang	508.98
PM7_COSMO_Volue_cubic_ang	741.7
PM7_Electron_Affinity_ev	-0.067
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	8.845
PM7_Global_Hardness_ev	4.4225
PM7_Global_Softness_ev	0.22611644997173544
PM7_Chemical_Potential_ev	-4.3555
PM7_Electronigativity_ev	4.3555
PM7_Back_Donation_Energy_ev	-1.105625
PM7_Electrophilicity_ev	2.1447575183719616
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[2-[[2-[[(2~{S})-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)O)CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc2c(cc(cc2C)O)C)N
Canonical_SMILES	CC(C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1c(C)cc(cc1C)O)N)C
InChI	1/C30H41N5O7/c1-17(2)10-25(30(41)42)35-29(40)24(13-20-8-6-5-7-9-20)34-27(38)16-32-26(37)15-33-28(39)23(31)14-22-18(3)11-21(36)12-19(22)4/h5-9,11-12,17,23-25,36H,10,13-16,31H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/f/h32-35,41H
InChI_3D	1S/C30H41N5O7/c1-17(2)10-25(30(41)42)35-29(40)24(13-20-8-6-5-7-9-20)34-27(38)16-32-26(37)15-33-28(39)23(31)14-22-18(3)11-21(36)12-19(22)4/h5-9,11-12,17,23-25,36H,10,13-16,31H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/t23-,24-,25-/m0/s1
AuxInfo	1/1/N:20,21,18,19,1,2,3,4,5,26,6,7,22,23,24,25,30,9,10,8,12,11,27,28,29,13,14,15,16,17,31,32,33,34,35,41,36,37,38,39,40,42/E:(1,2)(3,4)(6,7)(8,9)(11,12)(18,19)(41,42)/F:20,21,18,19,1,2,3,4,5,26,6,7,22,23,24,25,30,9,10,8,12,11,27,28,29,13,14,15,16,17,31,32,33,34,35,41,36,37,38,39,42,40/E:(1,2)(3,4)(6,7)(8,9)(11,12)(18,19)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s9d10;s6d7;;;;;;s9;s10;;;s8;s11;s13;s14;;s15s23;s16s22;s17s26;s20s21s26;s27;s13s25;s15s24;s14s28;s16s29;d13;d14;d15;d16;d17;s12;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s32;s33;s34;s35;s41;s42;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;11.0027,7.476,0;11.0027,5.741,0;0,2.0104,0;9.9975,7.476,0;9.9975,5.741,0;9.5,6.6085,0;11.5104,6.6085,0;4,5.7425,0;1.5,4.8764,0;6.5,6.6085,0;0,5.0104,0;-.866,7.5104,0;9.4962,8.3413,0;9.4962,4.8757,0;-2.866,5.5104,0;-3.866,6.5104,0;0,3.0104,0;8.5,6.6085,0;5,5.7425,0;2.5,4.8764,0;-1.866,6.5104,0;7.5,6.6085,0;0,4.0104,0;-.866,6.5104,0;-2.866,6.5104,0;7.5,7.6085,0;3.5,4.8764,0;6,5.7425,0;1,4.0104,0;-.866,5.5104,0;3.5,6.6085,0;1,5.7425,0;6,7.4745,0;.866,5.5104,0;0,8.0104,0;12.5104,6.6085,0;-1.7321,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;11.2514,7.9097,0;11.2514,5.3072,0;9.0636,8.0906,0;9.9289,8.5919,0;9.2456,8.7739,0;9.9289,4.6251,0;9.0636,5.1263,0;9.2456,4.443,0;-2.366,5.5104,0;-3.366,5.5104,0;-2.866,5.0104,0;-3.866,6.0104,0;-3.866,7.0104,0;-4.366,6.5104,0;-.5,3.0104,0;.5,3.0104,0;8.5,6.1085,0;8.5,7.1085,0;5,6.2425,0;5,5.2425,0;2.5,5.3764,0;2.5,4.3764,0;-1.866,6.0104,0;-1.866,7.0104,0;7.5,6.1085,0;-.5,4.0104,0;-.366,6.5104,0;-2.866,7.0104,0;7.067,7.8585,0;7.933,7.8585,0;3.75,4.4434,0;6.25,5.3094,0;1.25,3.5774,0;-1.299,5.2604,0;12.7604,7.0415,0;-1.7321,8.5104,0;
Duplicates	CHEMBL100480_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100480_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100480_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100480_p0.sdf