CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188038 (2529978)

Formula C₂₁H₁₉N₃O₄

MW 377.4

InChIKey IMOVOYXZIUBHOG-AWHHBVKZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 3.4659

PSA 101.29

MR 104.31

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.61806

PM7_Total_Energy_ev -4574.62557

PM7_Electronic_Energy_ev -35910.92126

PM7_Dipole_Debye 5.90263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev -1.185

PM7_COSMO_Area_square_ang 391.69

PM7_COSMO_Volue_cubic_ang 448.77

PM7_Electron_Affinity_ev 1.185

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 8.158

PM7_Global_Hardness_ev 4.079

PM7_Global_Softness_ev 0.24515812699190978

PM7_Chemical_Potential_ev -5.264

PM7_Electronigativity_ev 5.264

PM7_Back_Donation_Energy_ev -1.01975

PM7_Electrophilicity_ev 3.396628585437607

OPENEYE_Name 1-[(4-acetylphenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid

SMILES c1cc(ccc1C(=O)C)Cn2c(cc(n2)C(=O)O)NC(=O)c3ccc(cc3)C

Canonical_SMILES Cc1ccc(cc1)C(=O)Nc1cc(nn1Cc1ccc(cc1)C(=O)C)C(=O)O

InChI 1/C21H19N3O4/c1-13-3-7-17(8-4-13)20(26)22-19-11-18(21(27)28)23-24(19)12-15-5-9-16(10-6-15)14(2)25/h3-11H,12H2,1-2H3,(H,22,26)(H,27,28)/f/h22,27H

InChI_3D 1S/C21H19N3O4/c1-13-3-7-17(8-4-13)20(26)22-19-11-18(21(27)28)23-24(19)12-15-5-9-16(10-6-15)14(2)25/h3-11H,12H2,1-2H3,(H,22,26)(H,27,28)

AuxInfo 1/1/N:19,20,7,8,5,6,3,4,1,2,9,21,12,16,13,10,11,14,15,17,18,24,22,23,25,26,27,28/E:(3,4)(5,6)(7,8)(9,10)(27,28)/F:19,20,7,8,5,6,3,4,1,2,9,21,12,16,13,10,11,14,15,17,18,24,22,23,25,26,28,27/E:(3,4)(5,6)(7,8)(9,10)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s7d8;s5d6;s9;d9;s10;s11;s14;s12;s16;s13;d14;s15s21s22;s15s17;d16;d17;d18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s24;s28;/rC:5.6363,1.438,0;5.1025,3.0888,0;2.7593,-2.428,0;4.1641,-1.4099,0;4.6799,1.1287,0;4.146,2.7796,0;3.3491,-3.242,0;4.754,-2.2238,0;;5.8428,2.4165,0;3.1698,-1.5161,0;4.3495,-3.144,0;3.9299,1.7979,0;-.3065,.9518,0;1.0015,0,0;6.7943,2.7242,0;2.583,-.7064,0;-1.2577,1.2604,0;4.9363,-3.9537,0;7.0035,3.702,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;7.5365,2.054,0;2.9908,.2067,0;-1.466,2.2385,0;-2.0006,.591,0;6.0079,1.1035,0;5.2078,3.5776,0;2.2619,-2.479,0;4.3674,-.9531,0;4.5767,.6395,0;3.7759,3.1157,0;3.1439,-3.6979,0;5.2512,-2.1707,0;-.2944,-.4041,0;4.5314,-4.2471,0;5.3412,-3.6603,0;5.2297,-4.3586,0;6.5146,3.8067,0;7.4925,3.5974,0;7.1082,4.191,0;2.4186,.7837,0;2.1109,1.7352,0;1.3844,-1.2663,0;-2.4761,.7453,0;

Duplicates CHEMBL5188038

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188038.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188038.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188038.sdf

Formula	C₂₁H₁₉N₃O₄
MW	377.4
InChIKey	IMOVOYXZIUBHOG-AWHHBVKZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	3.4659
PSA	101.29
MR	104.31
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.61806
PM7_Total_Energy_ev	-4574.62557
PM7_Electronic_Energy_ev	-35910.92126
PM7_Dipole_Debye	5.90263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	-1.185
PM7_COSMO_Area_square_ang	391.69
PM7_COSMO_Volue_cubic_ang	448.77
PM7_Electron_Affinity_ev	1.185
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	8.158
PM7_Global_Hardness_ev	4.079
PM7_Global_Softness_ev	0.24515812699190978
PM7_Chemical_Potential_ev	-5.264
PM7_Electronigativity_ev	5.264
PM7_Back_Donation_Energy_ev	-1.01975
PM7_Electrophilicity_ev	3.396628585437607
OPENEYE_Name	1-[(4-acetylphenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
SMILES	c1cc(ccc1C(=O)C)Cn2c(cc(n2)C(=O)O)NC(=O)c3ccc(cc3)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)Nc1cc(nn1Cc1ccc(cc1)C(=O)C)C(=O)O
InChI	1/C21H19N3O4/c1-13-3-7-17(8-4-13)20(26)22-19-11-18(21(27)28)23-24(19)12-15-5-9-16(10-6-15)14(2)25/h3-11H,12H2,1-2H3,(H,22,26)(H,27,28)/f/h22,27H
InChI_3D	1S/C21H19N3O4/c1-13-3-7-17(8-4-13)20(26)22-19-11-18(21(27)28)23-24(19)12-15-5-9-16(10-6-15)14(2)25/h3-11H,12H2,1-2H3,(H,22,26)(H,27,28)
AuxInfo	1/1/N:19,20,7,8,5,6,3,4,1,2,9,21,12,16,13,10,11,14,15,17,18,24,22,23,25,26,27,28/E:(3,4)(5,6)(7,8)(9,10)(27,28)/F:19,20,7,8,5,6,3,4,1,2,9,21,12,16,13,10,11,14,15,17,18,24,22,23,25,26,28,27/E:(3,4)(5,6)(7,8)(9,10)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s7d8;s5d6;s9;d9;s10;s11;s14;s12;s16;s13;d14;s15s21s22;s15s17;d16;d17;d18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s24;s28;/rC:5.6363,1.438,0;5.1025,3.0888,0;2.7593,-2.428,0;4.1641,-1.4099,0;4.6799,1.1287,0;4.146,2.7796,0;3.3491,-3.242,0;4.754,-2.2238,0;;5.8428,2.4165,0;3.1698,-1.5161,0;4.3495,-3.144,0;3.9299,1.7979,0;-.3065,.9518,0;1.0015,0,0;6.7943,2.7242,0;2.583,-.7064,0;-1.2577,1.2604,0;4.9363,-3.9537,0;7.0035,3.702,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;7.5365,2.054,0;2.9908,.2067,0;-1.466,2.2385,0;-2.0006,.591,0;6.0079,1.1035,0;5.2078,3.5776,0;2.2619,-2.479,0;4.3674,-.9531,0;4.5767,.6395,0;3.7759,3.1157,0;3.1439,-3.6979,0;5.2512,-2.1707,0;-.2944,-.4041,0;4.5314,-4.2471,0;5.3412,-3.6603,0;5.2297,-4.3586,0;6.5146,3.8067,0;7.4925,3.5974,0;7.1082,4.191,0;2.4186,.7837,0;2.1109,1.7352,0;1.3844,-1.2663,0;-2.4761,.7453,0;
Duplicates	CHEMBL5188038
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188038.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188038.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188038.sdf