CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198207_p0 (2541128)

Formula C₃₀H₄₃N₅O₃

MW 521.7

InChIKey AMCBQUKTFKFPMN-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.88

logP 5.4267

PSA 88.49

MR 153.603

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.7124

PM7_Total_Energy_ev -6081.28928

PM7_Electronic_Energy_ev -66615.48857

PM7_Dipole_Debye 8.64918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.273

PM7_LUMO_Energy_ev -0.538

PM7_COSMO_Area_square_ang 512.86

PM7_COSMO_Volue_cubic_ang 678.32

PM7_Electron_Affinity_ev 0.538

PM7_Ionization_Energy_ev 8.273

PM7_Energy_Gap_ev 7.735

PM7_Global_Hardness_ev 3.8675

PM7_Global_Softness_ev 0.2585649644473174

PM7_Chemical_Potential_ev -4.4055

PM7_Electronigativity_ev 4.4055

PM7_Back_Donation_Energy_ev -0.966875

PM7_Electrophilicity_ev 2.509170038784745

OPENEYE_Name ~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-[2-(1-piperidyl)ethyl]propyl]-1-cyclopentyl-5-(2-methoxyphenyl)pyrazole-3-carboxamide

SMILES c1ccc(c(c1)c2cc(nn2C3CCCC3)C(=O)NC(CC(=O)NC4CCC4)CCN5CCCCC5)OC

Canonical_SMILES COc1ccccc1c1cc(nn1C1CCCC1)C(=O)N[C@H](CC(=O)NC1CCC1)CCN1CCCCC1

InChI 1/C30H43N5O3/c1-38-28-15-6-5-14-25(28)27-21-26(33-35(27)24-12-3-4-13-24)30(37)32-23(16-19-34-17-7-2-8-18-34)20-29(36)31-22-10-9-11-22/h5-6,14-15,21-24H,2-4,7-13,16-20H2,1H3,(H,31,36)(H,32,37)/f/h31-32H

InChI_3D 1S/C30H43N5O3/c1-38-28-15-6-5-14-25(28)27-21-26(33-35(27)24-12-3-4-13-24)30(37)32-23(16-19-34-17-7-2-8-18-34)20-29(36)31-22-10-9-11-22/h5-6,14-15,21-24H,2-4,7-13,16-20H2,1H3,(H,31,36)(H,32,37)/t23-/m0/s1

AuxInfo 1/1/N:26,14,12,13,1,2,16,17,15,20,21,18,19,3,4,28,22,23,29,27,5,25,30,24,6,9,8,7,11,10,35,34,31,33,32,37,36,38/E:(3,4)(7,8)(10,11)(12,13)(17,18)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;s9;;;s12;;;s14;s14;s12;s13;s15;s15;s16;s17;s18s19;s20s21;;s11;;s28;s27s28;d9;s8s24s31;s22s23s29;s10s30;s11s25;d10;d11;s7s26;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s34;s35;/rC:-.4037,11.5822,0;-1.3987,11.4819,0;.1854,10.7741,0;-1.8088,10.5642,0;.0553,8.0957,0;-.2247,9.8564,0;-1.2239,9.7467,0;.3644,9.0483,0;.866,7.5104,0;.866,6.5104,0;-2,5.0104,0;4.001,10.3023,0;3.7926,11.282,0;;-5.25,3.1444,0;-.8675,.4975,0;.8675,.4975,0;3.135,9.7995,0;2.7935,11.3849,0;-4.25,3.1444,0;-5.25,4.1444,0;-.8675,1.5027,0;.8675,1.5027,0;2.392,10.4688,0;-4.25,4.1444,0;-2.6265,8.7305,0;-1,5.0104,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.6771,8.096,0;1.3659,9.0511,0;0,2.0104,0;0,6.0104,0;-2.5,4.1444,0;1.732,6.0104,0;-2.5,5.8764,0;-1.6318,8.8337,0;-.1997,12.0387,0;-1.6915,11.8872,0;.6826,10.8264,0;-2.3063,10.514,0;-.42,7.9404,0;4.4764,10.4572,0;4.2052,9.8458,0;3.7919,11.782,0;4.2898,11.3346,0;.321,-.3833,0;-.321,-.3833,0;-5.75,3.1444,0;-5.25,2.6444,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;3.4295,9.3954,0;2.7637,9.4646,0;2.3172,11.5372,0;2.8958,11.8743,0;-4.25,2.6444,0;-3.75,3.1444,0;-5.25,4.6444,0;-5.75,4.1444,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.958,10.7171,0;-4.25,4.6444,0;-2.6781,9.2279,0;-2.5749,8.2332,0;-3.1238,8.6789,0;-1,5.5104,0;-1,4.5104,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;.5,5.0104,0;-.433,6.2604,0;-2.25,3.7114,0;

Duplicates CHEMBL5198207_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198207_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198207_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198207_p0.sdf

Formula	C₃₀H₄₃N₅O₃
MW	521.7
InChIKey	AMCBQUKTFKFPMN-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.88
logP	5.4267
PSA	88.49
MR	153.603
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.7124
PM7_Total_Energy_ev	-6081.28928
PM7_Electronic_Energy_ev	-66615.48857
PM7_Dipole_Debye	8.64918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.273
PM7_LUMO_Energy_ev	-0.538
PM7_COSMO_Area_square_ang	512.86
PM7_COSMO_Volue_cubic_ang	678.32
PM7_Electron_Affinity_ev	0.538
PM7_Ionization_Energy_ev	8.273
PM7_Energy_Gap_ev	7.735
PM7_Global_Hardness_ev	3.8675
PM7_Global_Softness_ev	0.2585649644473174
PM7_Chemical_Potential_ev	-4.4055
PM7_Electronigativity_ev	4.4055
PM7_Back_Donation_Energy_ev	-0.966875
PM7_Electrophilicity_ev	2.509170038784745
OPENEYE_Name	~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-[2-(1-piperidyl)ethyl]propyl]-1-cyclopentyl-5-(2-methoxyphenyl)pyrazole-3-carboxamide
SMILES	c1ccc(c(c1)c2cc(nn2C3CCCC3)C(=O)NC(CC(=O)NC4CCC4)CCN5CCCCC5)OC
Canonical_SMILES	COc1ccccc1c1cc(nn1C1CCCC1)C(=O)N[C@H](CC(=O)NC1CCC1)CCN1CCCCC1
InChI	1/C30H43N5O3/c1-38-28-15-6-5-14-25(28)27-21-26(33-35(27)24-12-3-4-13-24)30(37)32-23(16-19-34-17-7-2-8-18-34)20-29(36)31-22-10-9-11-22/h5-6,14-15,21-24H,2-4,7-13,16-20H2,1H3,(H,31,36)(H,32,37)/f/h31-32H
InChI_3D	1S/C30H43N5O3/c1-38-28-15-6-5-14-25(28)27-21-26(33-35(27)24-12-3-4-13-24)30(37)32-23(16-19-34-17-7-2-8-18-34)20-29(36)31-22-10-9-11-22/h5-6,14-15,21-24H,2-4,7-13,16-20H2,1H3,(H,31,36)(H,32,37)/t23-/m0/s1
AuxInfo	1/1/N:26,14,12,13,1,2,16,17,15,20,21,18,19,3,4,28,22,23,29,27,5,25,30,24,6,9,8,7,11,10,35,34,31,33,32,37,36,38/E:(3,4)(7,8)(10,11)(12,13)(17,18)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;s9;;;s12;;;s14;s14;s12;s13;s15;s15;s16;s17;s18s19;s20s21;;s11;;s28;s27s28;d9;s8s24s31;s22s23s29;s10s30;s11s25;d10;d11;s7s26;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s34;s35;/rC:-.4037,11.5822,0;-1.3987,11.4819,0;.1854,10.7741,0;-1.8088,10.5642,0;.0553,8.0957,0;-.2247,9.8564,0;-1.2239,9.7467,0;.3644,9.0483,0;.866,7.5104,0;.866,6.5104,0;-2,5.0104,0;4.001,10.3023,0;3.7926,11.282,0;;-5.25,3.1444,0;-.8675,.4975,0;.8675,.4975,0;3.135,9.7995,0;2.7935,11.3849,0;-4.25,3.1444,0;-5.25,4.1444,0;-.8675,1.5027,0;.8675,1.5027,0;2.392,10.4688,0;-4.25,4.1444,0;-2.6265,8.7305,0;-1,5.0104,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.6771,8.096,0;1.3659,9.0511,0;0,2.0104,0;0,6.0104,0;-2.5,4.1444,0;1.732,6.0104,0;-2.5,5.8764,0;-1.6318,8.8337,0;-.1997,12.0387,0;-1.6915,11.8872,0;.6826,10.8264,0;-2.3063,10.514,0;-.42,7.9404,0;4.4764,10.4572,0;4.2052,9.8458,0;3.7919,11.782,0;4.2898,11.3346,0;.321,-.3833,0;-.321,-.3833,0;-5.75,3.1444,0;-5.25,2.6444,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;3.4295,9.3954,0;2.7637,9.4646,0;2.3172,11.5372,0;2.8958,11.8743,0;-4.25,2.6444,0;-3.75,3.1444,0;-5.25,4.6444,0;-5.75,4.1444,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.958,10.7171,0;-4.25,4.6444,0;-2.6781,9.2279,0;-2.5749,8.2332,0;-3.1238,8.6789,0;-1,5.5104,0;-1,4.5104,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;.5,5.0104,0;-.433,6.2604,0;-2.25,3.7114,0;
Duplicates	CHEMBL5198207_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198207_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198207_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198207_p0.sdf