CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100661_p0 (707)

Formula C₃₁H₃₇ClN₆O₃

MW 577.12

InChIKey GDPDFNXDSFOTHH-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.48

logP 5.30318

PSA 103.49

MR 161.952

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.60003

PM7_Total_Energy_ev -6576.44334

PM7_Electronic_Energy_ev -71692.88004

PM7_Dipole_Debye 8.94008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev -1.319

PM7_COSMO_Area_square_ang 524.93

PM7_COSMO_Volue_cubic_ang 728.87

PM7_Electron_Affinity_ev 1.319

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 7.669

PM7_Global_Hardness_ev 3.8345

PM7_Global_Softness_ev 0.26079019428869477

PM7_Chemical_Potential_ev -5.1535

PM7_Electronigativity_ev 5.1535

PM7_Back_Donation_Energy_ev -0.958625

PM7_Electrophilicity_ev 3.463106304602947

OPENEYE_Name ~{tert}-butyl ~{N}-[3-[[(3~{S})-1-[(3-chlorophenyl)methyl]-2-oxo-pyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]carbamate

SMILES C(#N)c1ccc(cc1)Cn2cncc2CN(C3C(=O)N(CC3)Cc4cccc(c4)Cl)CCCNC(=O)OC(C)(C)C

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1CN([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)/f/h35H

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)/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:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.493,6.553,0;-7.1629,-3.0974,0;1.3628,5.0568,0;-.3722,5.0542,0;-6.489,-2.3585,0;1.3644,4.0516,0;-.3706,4.049,0;-6.8555,-4.0545,0;-5.2036,-3.5241,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-5.5109,-2.567,0;-5.8744,-4.2727,0;-.3065,.9519,0;-4.3738,-.1041,0;-3.9932,5.7901,0;-2.765,-.2728,0;-3.1706,-1.1885,0;-3.5089,.3977,0;-6.1038,7.3855,0;-5.4613,6.1257,0;-4.844,8.028,0;.4992,2.5426,0;-4.8403,-1.8252,0;-1.2577,1.2606,0;-2.6254,3.5253,0;-2.8337,4.5034,0;-2.4171,2.5473,0;-5.1526,7.0768,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-4.1697,-1.0834,0;-3.042,5.4815,0;-2.2089,1.5692,0;-5.287,.3035,0;-4.7361,5.1207,0;-4.2015,6.7682,0;-5.5687,-5.2248,0;-7.6514,-2.9911,0;1.7951,5.3081,0;-.8052,5.3041,0;-6.6418,-1.8825,0;1.7985,3.8036,0;-.804,3.7996,0;-7.1925,-4.4239,0;-4.7146,-3.6283,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.3317,-.5223,0;-2.4712,.1318,0;-3.2743,-1.6777,0;-2.6949,-1.3425,0;-3.8033,.8019,0;-5.9495,7.8611,0;-6.2581,6.9099,0;-6.5794,7.5398,0;-5.9369,6.28,0;-4.9857,5.9713,0;-5.6156,5.6501,0;-4.3684,7.8737,0;-5.3196,8.1823,0;-4.6897,8.5036,0;.9992,2.5434,0;-.0008,2.5418,0;-4.4694,-2.1605,0;-5.2112,-1.4899,0;-1.1034,1.7361,0;-1.412,.785,0;-3.1145,3.4212,0;-2.1364,3.6295,0;-2.3447,4.6075,0;-3.3228,4.3993,0;-2.9062,2.4431,0;-1.9281,2.6514,0;-2.6706,5.8162,0;

Duplicates CHEMBL100661_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100661_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100661_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100661_p0.sdf

Formula	C₃₁H₃₇ClN₆O₃
MW	577.12
InChIKey	GDPDFNXDSFOTHH-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.48
logP	5.30318
PSA	103.49
MR	161.952
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.60003
PM7_Total_Energy_ev	-6576.44334
PM7_Electronic_Energy_ev	-71692.88004
PM7_Dipole_Debye	8.94008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	-1.319
PM7_COSMO_Area_square_ang	524.93
PM7_COSMO_Volue_cubic_ang	728.87
PM7_Electron_Affinity_ev	1.319
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	7.669
PM7_Global_Hardness_ev	3.8345
PM7_Global_Softness_ev	0.26079019428869477
PM7_Chemical_Potential_ev	-5.1535
PM7_Electronigativity_ev	5.1535
PM7_Back_Donation_Energy_ev	-0.958625
PM7_Electrophilicity_ev	3.463106304602947
OPENEYE_Name	~{tert}-butyl ~{N}-[3-[[(3~{S})-1-[(3-chlorophenyl)methyl]-2-oxo-pyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]carbamate
SMILES	C(#N)c1ccc(cc1)Cn2cncc2CN(C3C(=O)N(CC3)Cc4cccc(c4)Cl)CCCNC(=O)OC(C)(C)C
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1CN([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)/f/h35H
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)/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:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.493,6.553,0;-7.1629,-3.0974,0;1.3628,5.0568,0;-.3722,5.0542,0;-6.489,-2.3585,0;1.3644,4.0516,0;-.3706,4.049,0;-6.8555,-4.0545,0;-5.2036,-3.5241,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-5.5109,-2.567,0;-5.8744,-4.2727,0;-.3065,.9519,0;-4.3738,-.1041,0;-3.9932,5.7901,0;-2.765,-.2728,0;-3.1706,-1.1885,0;-3.5089,.3977,0;-6.1038,7.3855,0;-5.4613,6.1257,0;-4.844,8.028,0;.4992,2.5426,0;-4.8403,-1.8252,0;-1.2577,1.2606,0;-2.6254,3.5253,0;-2.8337,4.5034,0;-2.4171,2.5473,0;-5.1526,7.0768,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-4.1697,-1.0834,0;-3.042,5.4815,0;-2.2089,1.5692,0;-5.287,.3035,0;-4.7361,5.1207,0;-4.2015,6.7682,0;-5.5687,-5.2248,0;-7.6514,-2.9911,0;1.7951,5.3081,0;-.8052,5.3041,0;-6.6418,-1.8825,0;1.7985,3.8036,0;-.804,3.7996,0;-7.1925,-4.4239,0;-4.7146,-3.6283,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.3317,-.5223,0;-2.4712,.1318,0;-3.2743,-1.6777,0;-2.6949,-1.3425,0;-3.8033,.8019,0;-5.9495,7.8611,0;-6.2581,6.9099,0;-6.5794,7.5398,0;-5.9369,6.28,0;-4.9857,5.9713,0;-5.6156,5.6501,0;-4.3684,7.8737,0;-5.3196,8.1823,0;-4.6897,8.5036,0;.9992,2.5434,0;-.0008,2.5418,0;-4.4694,-2.1605,0;-5.2112,-1.4899,0;-1.1034,1.7361,0;-1.412,.785,0;-3.1145,3.4212,0;-2.1364,3.6295,0;-2.3447,4.6075,0;-3.3228,4.3993,0;-2.9062,2.4431,0;-1.9281,2.6514,0;-2.6706,5.8162,0;
Duplicates	CHEMBL100661_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100661_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100661_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100661_p0.sdf