CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100417_s0_p7 (443)

Formula C₂₀H₂₁ClN₆O₄

MW 444.88

InChIKey KGFVCXSYUNKTSY-IVBCMZMJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.49

logP 3.2686

PSA 163.67

MR 119.144

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.62133

PM7_Total_Energy_ev -5304.97619

PM7_Electronic_Energy_ev -46806.48286

PM7_Dipole_Debye 14.10526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.032

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 394.77

PM7_COSMO_Volue_cubic_ang 492.29

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 9.032

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 3.113283101478077

OPENEYE_Name (3~{S})-3-[[(3~{R})-1-[5-[[amino(azaniumylidene)methyl]amino]-2-chloro-phenyl]-5-oxo-pyrrolidine-3-carbonyl]amino]-3-(3-pyridyl)propanoate

SMILES c1cc(cnc1)C(CC(=O)[O-])NC(=O)C2CC(=O)N(C2)c3cc(ccc3Cl)NC(=[NH2+])N

Canonical_SMILES NC(=[NH2])Nc1ccc(c(c1)N1C[C@@H](CC1=O)C(=O)N[C@H](c1cccnc1)CC(=O)O)Cl

InChI 1/C20H21ClN6O4/c21-14-4-3-13(25-20(22)23)7-16(14)27-10-12(6-17(27)28)19(31)26-15(8-18(29)30)11-2-1-5-24-9-11/h1-5,7,9,12,15H,6,8,10H2,(H,26,31)(H,29,30)(H4,22,23,25)/f/h25-26H,22-23H2

InChI_3D 1S/C20H22ClN6O4/c21-14-4-3-13(25-20(22)23)7-16(14)27-10-12(6-17(27)28)19(31)26-15(8-18(29)30)11-2-1-5-24-9-11/h1-5,7,9,12,15,25H,6,8,10,22-23H2,(H,26,31)(H,29,30)/t12-,15+/m1/s1

AuxInfo 1/1/N:1,2,3,4,6,16,5,19,7,17,8,18,10,11,20,9,12,14,13,15,31,22,24,21,25,26,23,27,29,30,28/E:(22,23)(29,30)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOO-ClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2d7;s5;s3d5;s4d9;;;;;s12;;s13s16s17;s14;s8s19;d6s7;d15;s9s12s17;s15;s10s15;s13s20;d12;d13;d14;s14;s11;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s19;s20;s22;s24;s24;s25;s26;s22;/rC:-.8675,.4975,0;;8.4003,2.1536,0;8.7094,1.1971,0;6.7494,1.6202,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;7.0584,.6636,0;7.4219,2.3603,0;8.04,.4473,0;6.5875,-1.0563,0;4.1138,-.3822,0;1.3793,-2.1103,0;7.5542,4.7676,0;5.7213,-1.5559,0;5.3871,.0313,0;4.9791,-.8835,0;1.8805,-1.245,0;2.3818,-.3797,0;0,2.0104,0;8.532,4.558,0;6.3859,-.0764,0;7.2467,5.7191,0;6.8838,4.0255,0;3.2471,-.881,0;7.4996,-1.4662,0;4.1153,.6178,0;1.878,-2.977,0;.3793,-2.1088,0;8.3475,-.5043,0;-1.3001,.2469,0;0,-.5,0;8.735,2.5251,0;9.1986,1.0938,0;6.2606,1.7256,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.349,-1.8896,0;6.0147,-1.9608,0;5.492,.5201,0;4.9118,.1864,0;4.6843,-1.2873,0;2.3132,-1.4956,0;1.4479,-.9944,0;2.6324,.053,0;8.6857,4.0823,0;7.5819,6.0901,0;6.7578,5.8239,0;6.3949,4.1303,0;3.2463,-1.381,0;8.8672,4.9291,0;

Duplicates CHEMBL100417_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100417_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100417_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100417_s0_p7.sdf

Formula	C₂₀H₂₁ClN₆O₄
MW	444.88
InChIKey	KGFVCXSYUNKTSY-IVBCMZMJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.49
logP	3.2686
PSA	163.67
MR	119.144
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.62133
PM7_Total_Energy_ev	-5304.97619
PM7_Electronic_Energy_ev	-46806.48286
PM7_Dipole_Debye	14.10526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.032
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	394.77
PM7_COSMO_Volue_cubic_ang	492.29
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	9.032
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	3.113283101478077
OPENEYE_Name	(3~{S})-3-[[(3~{R})-1-[5-[[amino(azaniumylidene)methyl]amino]-2-chloro-phenyl]-5-oxo-pyrrolidine-3-carbonyl]amino]-3-(3-pyridyl)propanoate
SMILES	c1cc(cnc1)C(CC(=O)[O-])NC(=O)C2CC(=O)N(C2)c3cc(ccc3Cl)NC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])Nc1ccc(c(c1)N1C[C@@H](CC1=O)C(=O)N[C@H](c1cccnc1)CC(=O)O)Cl
InChI	1/C20H21ClN6O4/c21-14-4-3-13(25-20(22)23)7-16(14)27-10-12(6-17(27)28)19(31)26-15(8-18(29)30)11-2-1-5-24-9-11/h1-5,7,9,12,15H,6,8,10H2,(H,26,31)(H,29,30)(H4,22,23,25)/f/h25-26H,22-23H2
InChI_3D	1S/C20H22ClN6O4/c21-14-4-3-13(25-20(22)23)7-16(14)27-10-12(6-17(27)28)19(31)26-15(8-18(29)30)11-2-1-5-24-9-11/h1-5,7,9,12,15,25H,6,8,10,22-23H2,(H,26,31)(H,29,30)/t12-,15+/m1/s1
AuxInfo	1/1/N:1,2,3,4,6,16,5,19,7,17,8,18,10,11,20,9,12,14,13,15,31,22,24,21,25,26,23,27,29,30,28/E:(22,23)(29,30)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOO-ClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2d7;s5;s3d5;s4d9;;;;;s12;;s13s16s17;s14;s8s19;d6s7;d15;s9s12s17;s15;s10s15;s13s20;d12;d13;d14;s14;s11;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s19;s20;s22;s24;s24;s25;s26;s22;/rC:-.8675,.4975,0;;8.4003,2.1536,0;8.7094,1.1971,0;6.7494,1.6202,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;7.0584,.6636,0;7.4219,2.3603,0;8.04,.4473,0;6.5875,-1.0563,0;4.1138,-.3822,0;1.3793,-2.1103,0;7.5542,4.7676,0;5.7213,-1.5559,0;5.3871,.0313,0;4.9791,-.8835,0;1.8805,-1.245,0;2.3818,-.3797,0;0,2.0104,0;8.532,4.558,0;6.3859,-.0764,0;7.2467,5.7191,0;6.8838,4.0255,0;3.2471,-.881,0;7.4996,-1.4662,0;4.1153,.6178,0;1.878,-2.977,0;.3793,-2.1088,0;8.3475,-.5043,0;-1.3001,.2469,0;0,-.5,0;8.735,2.5251,0;9.1986,1.0938,0;6.2606,1.7256,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.349,-1.8896,0;6.0147,-1.9608,0;5.492,.5201,0;4.9118,.1864,0;4.6843,-1.2873,0;2.3132,-1.4956,0;1.4479,-.9944,0;2.6324,.053,0;8.6857,4.0823,0;7.5819,6.0901,0;6.7578,5.8239,0;6.3949,4.1303,0;3.2463,-1.381,0;8.8672,4.9291,0;
Duplicates	CHEMBL100417_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100417_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100417_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100417_s0_p7.sdf