CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100661_p7 (708)

Formula C₃₁H₃₈ClN₆O₃

MW 578.13

InChIKey GDPDFNXDSFOTHH-WFSULWQONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.48

logP 3.88608

PSA 104.69

MR 163.209

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.43467

PM7_Total_Energy_ev -6583.89811

PM7_Electronic_Energy_ev -73749.85327

PM7_Dipole_Debye 6.13002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.076

PM7_LUMO_Energy_ev -3.559

PM7_COSMO_Area_square_ang 527.77

PM7_COSMO_Volue_cubic_ang 720.56

PM7_Electron_Affinity_ev 3.559

PM7_Ionization_Energy_ev 12.076

PM7_Energy_Gap_ev 8.517

PM7_Global_Hardness_ev 4.2585

PM7_Global_Softness_ev 0.23482446870963955

PM7_Chemical_Potential_ev -7.8175

PM7_Electronigativity_ev 7.8175

PM7_Back_Donation_Energy_ev -1.064625

PM7_Electrophilicity_ev 7.175449835622872

OPENEYE_Name (~{S})-3-(~{tert}-butoxycarbonylamino)propyl-[(3~{S})-1-[(3-chlorophenyl)methyl]-2-oxo-pyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]ammonium

SMILES C(#N)c1ccc(cc1)Cn2cncc2C[NH+](C3C(=O)N(CC3)Cc4cccc(c4)Cl)CCCNC(=O)OC(C)(C)C

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1C[N@@H+]([C@H]1CCN(C1=O)Cc1cccc(c1)Cl)CCCNC(=O)OC(C)(C)C

InChI 1/C31H37ClN6O3/c1-31(2,3)41-30(40)35-13-5-14-36(28-12-15-37(29(28)39)20-25-6-4-7-26(32)16-25)21-27-18-34-22-38(27)19-24-10-8-23(17-33)9-11-24/h4,6-11,16,18,22,28H,5,12-15,19-21H2,1-3H3,(H,35,40)/p+1/fC31H38ClN6O3/h35-36H/q+1

InChI_3D 1S/C31H37ClN6O3/c1-31(2,3)41-30(40)35-13-5-14-36(28-12-15-37(29(28)39)20-25-6-4-7-26(32)16-25)21-27-18-34-22-38(27)19-24-10-8-23(17-33)9-11-24/h4,6-11,16,18,22,28H,5,12-15,19-21H2,1-3H3,(H,35,40)/p+1/t28-/m0/s1

AuxInfo 1/1/N:22,23,24,2,28,5,8,3,4,6,7,19,29,30,20,9,1,10,25,26,27,11,12,13,14,15,16,21,17,18,31,41,32,33,36,37,35,34,38,39,40/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s2;;;;s1s3d4;s6d7;s5d9;d8s9;d10;;;;s19;s17s19;;;;s13;s14;s16;;s28;s28;s22s23s24;t1;s10d11;s11s16s25;s17s20s26;s18s29;s21s27s30;d17;d18;s18s31;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s36;s37;/rC:.493,6.553,0;-4.8792,-4.7177,0;1.3628,5.0568,0;-.3722,5.0542,0;-4.6651,-3.7409,0;1.3644,4.0516,0;-.3706,4.049,0;-4.1345,-5.3929,0;-2.9691,-4.1076,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-3.7138,-3.4324,0;-3.1757,-5.0913,0;-.3065,.9519,0;-3.9605,-.7309,0;-7.4698,2.3659,0;-2.4829,-.0726,0;-2.3762,-1.0685,0;-3.4624,.1361,0;-8.7473,.049,0;-8.6738,1.4613,0;-7.335,-.0245,0;.4992,2.5426,0;-3.5039,-2.4547,0;-1.9711,1.492,0;-4.8246,2.418,0;-5.7758,2.7266,0;-3.8734,2.1093,0;-8.0044,.7184,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-3.294,-1.477,0;-6.7269,3.0353,0;-2.9222,1.8007,0;-4.9551,-.8345,0;-8.421,2.6745,0;-7.2615,1.3878,0;-2.4349,-5.763,0;-5.3555,-4.8699,0;1.7951,5.3081,0;-.8052,5.3041,0;-5.0355,-3.4051,0;1.7985,3.8036,0;-.804,3.7996,0;-4.2416,-5.8813,0;-2.4935,-3.9534,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.9829,-.072,0;-2.4308,.4247,0;-2.2215,-1.5439,0;-1.8873,-.9639,0;-3.9194,.3389,0;-8.4126,-.3225,0;-9.082,.4204,0;-9.1188,-.2857,0;-9.0453,1.1266,0;-8.3024,1.796,0;-9.0085,1.8327,0;-6.9636,.3102,0;-7.7064,-.3592,0;-7.0003,-.3959,0;.9992,2.5434,0;-.0008,2.5418,0;-3.0151,-2.5596,0;-3.9928,-2.3497,0;-1.8167,1.9676,0;-2.1254,1.0165,0;-4.9789,1.9424,0;-4.6703,2.8936,0;-5.6214,3.2022,0;-5.9301,2.2511,0;-4.0277,1.6338,0;-3.7191,2.5849,0;-6.8311,3.5243,0;-2.7679,2.2763,0;

Duplicates CHEMBL100661_p7;CHEMBL1796675_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100661_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100661_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100661_p7.sdf

Formula	C₃₁H₃₈ClN₆O₃
MW	578.13
InChIKey	GDPDFNXDSFOTHH-WFSULWQONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.48
logP	3.88608
PSA	104.69
MR	163.209
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.43467
PM7_Total_Energy_ev	-6583.89811
PM7_Electronic_Energy_ev	-73749.85327
PM7_Dipole_Debye	6.13002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.076
PM7_LUMO_Energy_ev	-3.559
PM7_COSMO_Area_square_ang	527.77
PM7_COSMO_Volue_cubic_ang	720.56
PM7_Electron_Affinity_ev	3.559
PM7_Ionization_Energy_ev	12.076
PM7_Energy_Gap_ev	8.517
PM7_Global_Hardness_ev	4.2585
PM7_Global_Softness_ev	0.23482446870963955
PM7_Chemical_Potential_ev	-7.8175
PM7_Electronigativity_ev	7.8175
PM7_Back_Donation_Energy_ev	-1.064625
PM7_Electrophilicity_ev	7.175449835622872
OPENEYE_Name	(~{S})-3-(~{tert}-butoxycarbonylamino)propyl-[(3~{S})-1-[(3-chlorophenyl)methyl]-2-oxo-pyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]ammonium
SMILES	C(#N)c1ccc(cc1)Cn2cncc2C[NH+](C3C(=O)N(CC3)Cc4cccc(c4)Cl)CCCNC(=O)OC(C)(C)C
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1C[N@@H+]([C@H]1CCN(C1=O)Cc1cccc(c1)Cl)CCCNC(=O)OC(C)(C)C
InChI	1/C31H37ClN6O3/c1-31(2,3)41-30(40)35-13-5-14-36(28-12-15-37(29(28)39)20-25-6-4-7-26(32)16-25)21-27-18-34-22-38(27)19-24-10-8-23(17-33)9-11-24/h4,6-11,16,18,22,28H,5,12-15,19-21H2,1-3H3,(H,35,40)/p+1/fC31H38ClN6O3/h35-36H/q+1
InChI_3D	1S/C31H37ClN6O3/c1-31(2,3)41-30(40)35-13-5-14-36(28-12-15-37(29(28)39)20-25-6-4-7-26(32)16-25)21-27-18-34-22-38(27)19-24-10-8-23(17-33)9-11-24/h4,6-11,16,18,22,28H,5,12-15,19-21H2,1-3H3,(H,35,40)/p+1/t28-/m0/s1
AuxInfo	1/1/N:22,23,24,2,28,5,8,3,4,6,7,19,29,30,20,9,1,10,25,26,27,11,12,13,14,15,16,21,17,18,31,41,32,33,36,37,35,34,38,39,40/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s2;;;;s1s3d4;s6d7;s5d9;d8s9;d10;;;;s19;s17s19;;;;s13;s14;s16;;s28;s28;s22s23s24;t1;s10d11;s11s16s25;s17s20s26;s18s29;s21s27s30;d17;d18;s18s31;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s36;s37;/rC:.493,6.553,0;-4.8792,-4.7177,0;1.3628,5.0568,0;-.3722,5.0542,0;-4.6651,-3.7409,0;1.3644,4.0516,0;-.3706,4.049,0;-4.1345,-5.3929,0;-2.9691,-4.1076,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-3.7138,-3.4324,0;-3.1757,-5.0913,0;-.3065,.9519,0;-3.9605,-.7309,0;-7.4698,2.3659,0;-2.4829,-.0726,0;-2.3762,-1.0685,0;-3.4624,.1361,0;-8.7473,.049,0;-8.6738,1.4613,0;-7.335,-.0245,0;.4992,2.5426,0;-3.5039,-2.4547,0;-1.9711,1.492,0;-4.8246,2.418,0;-5.7758,2.7266,0;-3.8734,2.1093,0;-8.0044,.7184,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-3.294,-1.477,0;-6.7269,3.0353,0;-2.9222,1.8007,0;-4.9551,-.8345,0;-8.421,2.6745,0;-7.2615,1.3878,0;-2.4349,-5.763,0;-5.3555,-4.8699,0;1.7951,5.3081,0;-.8052,5.3041,0;-5.0355,-3.4051,0;1.7985,3.8036,0;-.804,3.7996,0;-4.2416,-5.8813,0;-2.4935,-3.9534,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.9829,-.072,0;-2.4308,.4247,0;-2.2215,-1.5439,0;-1.8873,-.9639,0;-3.9194,.3389,0;-8.4126,-.3225,0;-9.082,.4204,0;-9.1188,-.2857,0;-9.0453,1.1266,0;-8.3024,1.796,0;-9.0085,1.8327,0;-6.9636,.3102,0;-7.7064,-.3592,0;-7.0003,-.3959,0;.9992,2.5434,0;-.0008,2.5418,0;-3.0151,-2.5596,0;-3.9928,-2.3497,0;-1.8167,1.9676,0;-2.1254,1.0165,0;-4.9789,1.9424,0;-4.6703,2.8936,0;-5.6214,3.2022,0;-5.9301,2.2511,0;-4.0277,1.6338,0;-3.7191,2.5849,0;-6.8311,3.5243,0;-2.7679,2.2763,0;
Duplicates	CHEMBL100661_p7;CHEMBL1796675_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100661_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100661_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100661_p7.sdf