CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191287 (2533586)

Formula C₂₄H₂₅N₃O₃

MW 403.48

InChIKey CJHZLORMVFKACE-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 4.5969

PSA 75.43

MR 115.937

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.28967

PM7_Total_Energy_ev -4728.94543

PM7_Electronic_Energy_ev -41801.93917

PM7_Dipole_Debye 1.33116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.302

PM7_LUMO_Energy_ev -0.917

PM7_COSMO_Area_square_ang 400.33

PM7_COSMO_Volue_cubic_ang 494.65

PM7_Electron_Affinity_ev 0.917

PM7_Ionization_Energy_ev 9.302

PM7_Energy_Gap_ev 8.385

PM7_Global_Hardness_ev 4.1925

PM7_Global_Softness_ev 0.2385211687537269

PM7_Chemical_Potential_ev -5.1095

PM7_Electronigativity_ev 5.1095

PM7_Back_Donation_Energy_ev -1.048125

PM7_Electrophilicity_ev 3.113534913536076

OPENEYE_Name 5-cyclopentyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid

SMILES c1cc(cc(c1)C(=O)N(C)C)c2cccc(c2)n3c(c(cn3)C(=O)O)C4CCCC4

Canonical_SMILES CN(C(=O)c1cccc(c1)c1cccc(c1)n1ncc(c1C1CCCC1)C(=O)O)C

InChI 1/C24H25N3O3/c1-26(2)23(28)19-11-5-9-17(13-19)18-10-6-12-20(14-18)27-22(16-7-3-4-8-16)21(15-25-27)24(29)30/h5-6,9-16H,3-4,7-8H2,1-2H3,(H,29,30)/f/h29H

InChI_3D 1S/C24H25N3O3/c1-26(2)23(28)19-11-5-9-17(13-19)18-10-6-12-20(14-18)27-22(16-7-3-4-8-16)21(15-25-27)24(29)30/h5-6,9-16H,3-4,7-8H2,1-2H3,(H,29,30)

AuxInfo 1/1/N:23,24,18,19,1,2,20,21,3,4,5,6,7,8,9,22,10,11,12,14,13,15,16,17,25,27,26,28,29,30/E:(1,2)(3,4)(7,8)(29,30)/F:23,24,18,19,1,2,20,21,3,4,5,6,7,8,9,22,10,11,12,14,13,15,16,17,25,27,26,28,30,29/E:(1,2)(3,4)(7,8)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;s3d7;s4d8s10;d5s7;s9;d6s8;d13;s12;s13;;s18;s18;s19;s15s20s21;;;d9;s14s15s25;s16s23s24;d16;d17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s30;/rC:4.8146,4.8123,0;3.9712,.8996,0;4.5996,3.8356,0;4.1777,1.8781,0;4.0705,5.4881,0;3.0148,.5903,0;2.904,4.2038,0;2.4809,2.2411,0;-.3065,.9518,0;3.6481,3.5279,0;3.4374,2.5504,0;3.1114,5.1873,0;;2.2648,1.2595,0;1.0015,0,0;1.8159,6.3638,0;-1.0305,-1.4144,0;1.3684,-2.8939,0;2.3642,-3.0014,0;1.1608,-1.9142,0;2.7736,-2.0842,0;2.0284,-1.417,0;.6514,5.0817,0;.1233,6.7312,0;.5008,1.5426,0;1.3133,.9518,0;.8636,6.0589,0;2.0281,7.3411,0;-.6249,-2.3285,0;-2.0249,-1.3086,0;5.291,4.9641,0;4.3428,.565,0;4.9697,3.4995,0;4.6534,2.0319,0;4.178,5.9764,0;2.9116,.101,0;2.4282,4.0499,0;2.1108,2.5773,0;-.7821,1.1061,0;1.3673,-3.3939,0;.8711,-2.9455,0;2.8395,-3.1567,0;2.2592,-3.4903,0;.685,-2.068,0;.9585,-1.457,0;3.0669,-1.6792,0;3.2067,-2.3341,0;2.3997,-1.0822,0;1.1401,4.9756,0;.1628,5.1877,0;.5454,4.5931,0;-.2129,6.3611,0;.4595,7.1014,0;-.2468,7.0674,0;-2.3193,-1.7127,0;

Duplicates CHEMBL5191287

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191287.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191287.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191287.sdf

Formula	C₂₄H₂₅N₃O₃
MW	403.48
InChIKey	CJHZLORMVFKACE-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	4.5969
PSA	75.43
MR	115.937
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.28967
PM7_Total_Energy_ev	-4728.94543
PM7_Electronic_Energy_ev	-41801.93917
PM7_Dipole_Debye	1.33116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.302
PM7_LUMO_Energy_ev	-0.917
PM7_COSMO_Area_square_ang	400.33
PM7_COSMO_Volue_cubic_ang	494.65
PM7_Electron_Affinity_ev	0.917
PM7_Ionization_Energy_ev	9.302
PM7_Energy_Gap_ev	8.385
PM7_Global_Hardness_ev	4.1925
PM7_Global_Softness_ev	0.2385211687537269
PM7_Chemical_Potential_ev	-5.1095
PM7_Electronigativity_ev	5.1095
PM7_Back_Donation_Energy_ev	-1.048125
PM7_Electrophilicity_ev	3.113534913536076
OPENEYE_Name	5-cyclopentyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid
SMILES	c1cc(cc(c1)C(=O)N(C)C)c2cccc(c2)n3c(c(cn3)C(=O)O)C4CCCC4
Canonical_SMILES	CN(C(=O)c1cccc(c1)c1cccc(c1)n1ncc(c1C1CCCC1)C(=O)O)C
InChI	1/C24H25N3O3/c1-26(2)23(28)19-11-5-9-17(13-19)18-10-6-12-20(14-18)27-22(16-7-3-4-8-16)21(15-25-27)24(29)30/h5-6,9-16H,3-4,7-8H2,1-2H3,(H,29,30)/f/h29H
InChI_3D	1S/C24H25N3O3/c1-26(2)23(28)19-11-5-9-17(13-19)18-10-6-12-20(14-18)27-22(16-7-3-4-8-16)21(15-25-27)24(29)30/h5-6,9-16H,3-4,7-8H2,1-2H3,(H,29,30)
AuxInfo	1/1/N:23,24,18,19,1,2,20,21,3,4,5,6,7,8,9,22,10,11,12,14,13,15,16,17,25,27,26,28,29,30/E:(1,2)(3,4)(7,8)(29,30)/F:23,24,18,19,1,2,20,21,3,4,5,6,7,8,9,22,10,11,12,14,13,15,16,17,25,27,26,28,30,29/E:(1,2)(3,4)(7,8)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;s3d7;s4d8s10;d5s7;s9;d6s8;d13;s12;s13;;s18;s18;s19;s15s20s21;;;d9;s14s15s25;s16s23s24;d16;d17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s30;/rC:4.8146,4.8123,0;3.9712,.8996,0;4.5996,3.8356,0;4.1777,1.8781,0;4.0705,5.4881,0;3.0148,.5903,0;2.904,4.2038,0;2.4809,2.2411,0;-.3065,.9518,0;3.6481,3.5279,0;3.4374,2.5504,0;3.1114,5.1873,0;;2.2648,1.2595,0;1.0015,0,0;1.8159,6.3638,0;-1.0305,-1.4144,0;1.3684,-2.8939,0;2.3642,-3.0014,0;1.1608,-1.9142,0;2.7736,-2.0842,0;2.0284,-1.417,0;.6514,5.0817,0;.1233,6.7312,0;.5008,1.5426,0;1.3133,.9518,0;.8636,6.0589,0;2.0281,7.3411,0;-.6249,-2.3285,0;-2.0249,-1.3086,0;5.291,4.9641,0;4.3428,.565,0;4.9697,3.4995,0;4.6534,2.0319,0;4.178,5.9764,0;2.9116,.101,0;2.4282,4.0499,0;2.1108,2.5773,0;-.7821,1.1061,0;1.3673,-3.3939,0;.8711,-2.9455,0;2.8395,-3.1567,0;2.2592,-3.4903,0;.685,-2.068,0;.9585,-1.457,0;3.0669,-1.6792,0;3.2067,-2.3341,0;2.3997,-1.0822,0;1.1401,4.9756,0;.1628,5.1877,0;.5454,4.5931,0;-.2129,6.3611,0;.4595,7.1014,0;-.2468,7.0674,0;-2.3193,-1.7127,0;
Duplicates	CHEMBL5191287
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191287.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191287.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191287.sdf