CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191974 (2534328)

Formula C₃₂H₃₁ClN₄O₉

MW 651.07

InChIKey MRJYYAMFLNFHJV-IJPQYFMDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 2

logP 3.9704

PSA 203.99

MR 166.814

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.1956

PM7_Total_Energy_ev -8019.82734

PM7_Electronic_Energy_ev -82090.16938

PM7_Dipole_Debye 7.12943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 577.68

PM7_COSMO_Volue_cubic_ang 751.81

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 7.94

PM7_Global_Hardness_ev 3.97

PM7_Global_Softness_ev 0.2518891687657431

PM7_Chemical_Potential_ev -4.805

PM7_Electronigativity_ev 4.805

PM7_Back_Donation_Energy_ev -0.9925

PM7_Electrophilicity_ev 2.9078117128463474

OPENEYE_Name (4~{S})-4-[[(2~{S})-3-carboxy-2-[[(2~{S})-2-[(5-chloro-1~{H}-indole-3-carbonyl)amino]-3-(2-naphthyl)propanoyl]amino]propanoyl]amino]-5-methoxy-5-oxo-pentanoic acid

SMILES c1ccc2cc(ccc2c1)CC(C(=O)NC(C(=O)NC(C(=O)OC)CCC(=O)O)CC(=O)O)NC(=O)c3c[nH]c4c3cc(cc4)Cl

Canonical_SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1c[nH]c2c1cc(Cl)cc2)Cc1ccc2c(c1)cccc2)CC(=O)O)CCC(=O)O

InChI 1/C32H31ClN4O9/c1-46-32(45)24(10-11-27(38)39)35-31(44)26(15-28(40)41)37-30(43)25(13-17-6-7-18-4-2-3-5-19(18)12-17)36-29(42)22-16-34-23-9-8-20(33)14-21(22)23/h2-9,12,14,16,24-26,34H,10-11,13,15H2,1H3,(H,35,44)(H,36,42)(H,37,43)(H,38,39)(H,40,41)/f/h35-38,40H

InChI_3D 1S/C32H31ClN4O9/c1-46-32(45)24(10-11-27(38)39)35-31(44)26(15-28(40)41)37-30(43)25(13-17-6-7-18-4-2-3-5-19(18)12-17)36-29(42)22-16-34-23-9-8-20(33)14-21(22)23/h2-9,12,14,16,24-26,34H,10-11,13,15H2,1H3,(H,35,44)(H,36,42)(H,37,43)(H,38,39)(H,40,41)/t24-,25-,26-/m0/s1

AuxInfo 1/1/N:25,1,2,3,4,6,5,8,7,29,27,9,26,10,28,11,16,12,13,18,14,15,17,32,30,31,22,23,19,20,21,24,46,33,36,34,35,40,43,41,44,37,38,39,42,45/E:(38,39)(40,41)/F:25,1,2,3,4,6,5,8,7,29,27,9,26,10,28,11,16,12,13,18,14,15,17,32,30,31,22,23,19,20,21,24,46,33,36,34,35,43,40,44,41,37,38,39,42,45/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;;d3s5;d4s9s12;s10;d11s14;s6d9;s7d14;s8d10;s15;;;;;;;s16;s22;s23;s27;s20s26;s21s28;s24s29;s11s17;s19s30;s20s31;s21s32;d19;d20;d21;d22;d23;d24;s22;s23;s24s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s43;s44;/rC:5.7871,-7.4688,0;6.4599,-6.7212,0;4.809,-7.2582,0;6.1545,-5.7632,0;3.5179,-6.0977,0;3.2058,-5.1426,0;.868,1.5138,0;0,1.0058,0;4.8654,-4.6045,0;.868,-.4978,0;3.2858,.5023,0;4.4959,-6.3067,0;5.1697,-5.56,0;1.736,-.0012,0;2.6938,-.3125,0;3.8795,-4.3959,0;1.736,1.0058,0;;3.0028,-1.2636,0;5.2409,-2.1136,0;6.091,.1245,0;9.3044,2.7456,0;8.3021,-.2086,0;6.1422,2.7698,0;6.5024,4.464,0;3.3388,-2.7316,0;8.3534,2.4367,0;7.3511,-.5176,0;7.4023,2.1277,0;4.2899,-2.4226,0;6.4,-.8265,0;6.4512,1.8187,0;2.6938,1.3169,0;3.9809,-1.4715,0;5.4489,-1.1355,0;6.7602,.8677,0;2.3336,-2.0067,0;5.9841,-2.7828,0;5.1129,.3325,0;9.5124,3.7238,0;9.0452,-.8778,0;5.1641,2.9778,0;10.0475,2.0765,0;8.5101,.7696,0;6.8114,3.5129,0;-.8653,-.5013,0;5.941,-7.9445,0;6.9487,-6.8265,0;4.4746,-7.6299,0;6.4889,-5.3916,0;3.1835,-6.4694,0;2.7166,-5.0388,0;.868,2.0138,0;-.4337,1.2545,0;5.2008,-4.2337,0;.8677,-.9978,0;3.7858,.5023,0;6.978,4.6185,0;6.0269,4.3095,0;6.3479,4.9395,0;3.1843,-2.256,0;2.8633,-2.8861,0;8.1989,2.9122,0;8.5078,1.9611,0;7.1966,-.042,0;7.5055,-.9931,0;7.2478,2.6032,0;7.5568,1.6522,0;4.4444,-2.8981,0;6.5545,-1.3021,0;5.9757,1.6642,0;2.8483,1.7924,0;4.3155,-1.1,0;5.0774,-.8009,0;7.2492,.7637,0;10.5231,2.231,0;8.9856,.924,0;

Duplicates CHEMBL5191974

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191974.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191974.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191974.sdf

Formula	C₃₂H₃₁ClN₄O₉
MW	651.07
InChIKey	MRJYYAMFLNFHJV-IJPQYFMDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	2
logP	3.9704
PSA	203.99
MR	166.814
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.1956
PM7_Total_Energy_ev	-8019.82734
PM7_Electronic_Energy_ev	-82090.16938
PM7_Dipole_Debye	7.12943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	577.68
PM7_COSMO_Volue_cubic_ang	751.81
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	7.94
PM7_Global_Hardness_ev	3.97
PM7_Global_Softness_ev	0.2518891687657431
PM7_Chemical_Potential_ev	-4.805
PM7_Electronigativity_ev	4.805
PM7_Back_Donation_Energy_ev	-0.9925
PM7_Electrophilicity_ev	2.9078117128463474
OPENEYE_Name	(4~{S})-4-[[(2~{S})-3-carboxy-2-[[(2~{S})-2-[(5-chloro-1~{H}-indole-3-carbonyl)amino]-3-(2-naphthyl)propanoyl]amino]propanoyl]amino]-5-methoxy-5-oxo-pentanoic acid
SMILES	c1ccc2cc(ccc2c1)CC(C(=O)NC(C(=O)NC(C(=O)OC)CCC(=O)O)CC(=O)O)NC(=O)c3c[nH]c4c3cc(cc4)Cl
Canonical_SMILES	COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1c[nH]c2c1cc(Cl)cc2)Cc1ccc2c(c1)cccc2)CC(=O)O)CCC(=O)O
InChI	1/C32H31ClN4O9/c1-46-32(45)24(10-11-27(38)39)35-31(44)26(15-28(40)41)37-30(43)25(13-17-6-7-18-4-2-3-5-19(18)12-17)36-29(42)22-16-34-23-9-8-20(33)14-21(22)23/h2-9,12,14,16,24-26,34H,10-11,13,15H2,1H3,(H,35,44)(H,36,42)(H,37,43)(H,38,39)(H,40,41)/f/h35-38,40H
InChI_3D	1S/C32H31ClN4O9/c1-46-32(45)24(10-11-27(38)39)35-31(44)26(15-28(40)41)37-30(43)25(13-17-6-7-18-4-2-3-5-19(18)12-17)36-29(42)22-16-34-23-9-8-20(33)14-21(22)23/h2-9,12,14,16,24-26,34H,10-11,13,15H2,1H3,(H,35,44)(H,36,42)(H,37,43)(H,38,39)(H,40,41)/t24-,25-,26-/m0/s1
AuxInfo	1/1/N:25,1,2,3,4,6,5,8,7,29,27,9,26,10,28,11,16,12,13,18,14,15,17,32,30,31,22,23,19,20,21,24,46,33,36,34,35,40,43,41,44,37,38,39,42,45/E:(38,39)(40,41)/F:25,1,2,3,4,6,5,8,7,29,27,9,26,10,28,11,16,12,13,18,14,15,17,32,30,31,22,23,19,20,21,24,46,33,36,34,35,43,40,44,41,37,38,39,42,45/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;;d3s5;d4s9s12;s10;d11s14;s6d9;s7d14;s8d10;s15;;;;;;;s16;s22;s23;s27;s20s26;s21s28;s24s29;s11s17;s19s30;s20s31;s21s32;d19;d20;d21;d22;d23;d24;s22;s23;s24s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s43;s44;/rC:5.7871,-7.4688,0;6.4599,-6.7212,0;4.809,-7.2582,0;6.1545,-5.7632,0;3.5179,-6.0977,0;3.2058,-5.1426,0;.868,1.5138,0;0,1.0058,0;4.8654,-4.6045,0;.868,-.4978,0;3.2858,.5023,0;4.4959,-6.3067,0;5.1697,-5.56,0;1.736,-.0012,0;2.6938,-.3125,0;3.8795,-4.3959,0;1.736,1.0058,0;;3.0028,-1.2636,0;5.2409,-2.1136,0;6.091,.1245,0;9.3044,2.7456,0;8.3021,-.2086,0;6.1422,2.7698,0;6.5024,4.464,0;3.3388,-2.7316,0;8.3534,2.4367,0;7.3511,-.5176,0;7.4023,2.1277,0;4.2899,-2.4226,0;6.4,-.8265,0;6.4512,1.8187,0;2.6938,1.3169,0;3.9809,-1.4715,0;5.4489,-1.1355,0;6.7602,.8677,0;2.3336,-2.0067,0;5.9841,-2.7828,0;5.1129,.3325,0;9.5124,3.7238,0;9.0452,-.8778,0;5.1641,2.9778,0;10.0475,2.0765,0;8.5101,.7696,0;6.8114,3.5129,0;-.8653,-.5013,0;5.941,-7.9445,0;6.9487,-6.8265,0;4.4746,-7.6299,0;6.4889,-5.3916,0;3.1835,-6.4694,0;2.7166,-5.0388,0;.868,2.0138,0;-.4337,1.2545,0;5.2008,-4.2337,0;.8677,-.9978,0;3.7858,.5023,0;6.978,4.6185,0;6.0269,4.3095,0;6.3479,4.9395,0;3.1843,-2.256,0;2.8633,-2.8861,0;8.1989,2.9122,0;8.5078,1.9611,0;7.1966,-.042,0;7.5055,-.9931,0;7.2478,2.6032,0;7.5568,1.6522,0;4.4444,-2.8981,0;6.5545,-1.3021,0;5.9757,1.6642,0;2.8483,1.7924,0;4.3155,-1.1,0;5.0774,-.8009,0;7.2492,.7637,0;10.5231,2.231,0;8.9856,.924,0;
Duplicates	CHEMBL5191974
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191974.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191974.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191974.sdf