CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195243_t0 (2537935)

Formula C₁₉H₁₆N₄O₅

MW 380.36

InChIKey GKGQOLYMQYEWNC-RVJKNMGLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1

logP 3.5861

PSA 133.88

MR 101.357

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.99678

PM7_Total_Energy_ev -4766.83259

PM7_Electronic_Energy_ev -36158.7701

PM7_Dipole_Debye 6.60937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.54

PM7_LUMO_Energy_ev -1.812

PM7_COSMO_Area_square_ang 380.94

PM7_COSMO_Volue_cubic_ang 436.39

PM7_Electron_Affinity_ev 1.812

PM7_Ionization_Energy_ev 9.54

PM7_Energy_Gap_ev 7.728

PM7_Global_Hardness_ev 3.864

PM7_Global_Softness_ev 0.2587991718426501

PM7_Chemical_Potential_ev -5.676

PM7_Electronigativity_ev 5.676

PM7_Back_Donation_Energy_ev -0.966

PM7_Electrophilicity_ev 4.168863354037267

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

SMILES c1cc(ccc1C(=O)Nc2cc(nn2Cc3ccc(cc3)[N+](=O)[O-])C(=O)O)C

Canonical_SMILES Cc1ccc(cc1)C(=O)Nc1cc(nn1Cc1ccc(cc1)[N](=O)O)C(=O)O

InChI 1/C19H16N4O5/c1-12-2-6-14(7-3-12)18(24)20-17-10-16(19(25)26)21-22(17)11-13-4-8-15(9-5-13)23(27)28/h2-10H,11H2,1H3,(H,20,24)(H,25,26)/f/h20,25H

InChI_3D 1S/C19H17N4O5/c1-12-2-6-14(7-3-12)18(24)20-17-10-16(19(25)26)21-22(17)11-13-4-8-15(9-5-13)23(27)28/h2-10H,11H2,1H3,(H,20,24)(H,25,26)(H,27,28)

AuxInfo 1/1/N:18,3,4,5,6,1,2,7,8,9,19,11,12,10,13,14,15,16,17,22,20,21,23,25,26,28,24,27/E:(2,3)(4,5)(6,7)(8,9)(25,26)(27,28)/F:18,3,4,5,6,1,2,7,8,9,19,11,12,10,13,14,15,16,17,22,20,21,23,25,28,26,24,27/E:(2,3)(4,5)(6,7)(8,9)(27,28)/CRV:23.5/rA:44nCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s3d4;s5d6;s7d8;s9;d9;s10;s14;s11;s12;d14;s15s19s20;s15s16;s13;s23;d16;d17;d23;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s22;s28;/rC:2.7593,-2.428,0;4.1641,-1.4099,0;3.3491,-3.242,0;4.754,-2.2238,0;4.1363,2.7764,0;4.6702,1.1256,0;5.0928,3.0857,0;5.6266,1.4349,0;;3.1698,-1.5161,0;4.3495,-3.144,0;3.9299,1.7979,0;5.8428,2.4165,0;-.3065,.9518,0;1.0015,0,0;2.583,-.7064,0;-1.2577,1.2604,0;4.9363,-3.9537,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;6.7943,2.7242,0;7.0035,3.702,0;2.9908,.2067,0;-1.466,2.2385,0;7.5365,2.054,0;-2.0006,.591,0;2.2619,-2.479,0;4.3674,-.9531,0;3.1439,-3.6979,0;5.2512,-2.1707,0;3.7648,3.111,0;4.5648,.6368,0;5.196,3.5749,0;5.9967,1.0987,0;-.2944,-.4041,0;4.5314,-4.2471,0;5.3412,-3.6603,0;5.2297,-4.3586,0;2.4186,.7837,0;2.1109,1.7352,0;1.3844,-1.2663,0;-2.4761,.7453,0;

Duplicates CHEMBL5195243_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195243_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195243_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195243_t0.sdf

Formula	C₁₉H₁₆N₄O₅
MW	380.36
InChIKey	GKGQOLYMQYEWNC-RVJKNMGLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1
logP	3.5861
PSA	133.88
MR	101.357
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.99678
PM7_Total_Energy_ev	-4766.83259
PM7_Electronic_Energy_ev	-36158.7701
PM7_Dipole_Debye	6.60937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.54
PM7_LUMO_Energy_ev	-1.812
PM7_COSMO_Area_square_ang	380.94
PM7_COSMO_Volue_cubic_ang	436.39
PM7_Electron_Affinity_ev	1.812
PM7_Ionization_Energy_ev	9.54
PM7_Energy_Gap_ev	7.728
PM7_Global_Hardness_ev	3.864
PM7_Global_Softness_ev	0.2587991718426501
PM7_Chemical_Potential_ev	-5.676
PM7_Electronigativity_ev	5.676
PM7_Back_Donation_Energy_ev	-0.966
PM7_Electrophilicity_ev	4.168863354037267
OPENEYE_Name	5-[(4-methylbenzoyl)amino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxylic acid
SMILES	c1cc(ccc1C(=O)Nc2cc(nn2Cc3ccc(cc3)[N+](=O)[O-])C(=O)O)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)Nc1cc(nn1Cc1ccc(cc1)[N](=O)O)C(=O)O
InChI	1/C19H16N4O5/c1-12-2-6-14(7-3-12)18(24)20-17-10-16(19(25)26)21-22(17)11-13-4-8-15(9-5-13)23(27)28/h2-10H,11H2,1H3,(H,20,24)(H,25,26)/f/h20,25H
InChI_3D	1S/C19H17N4O5/c1-12-2-6-14(7-3-12)18(24)20-17-10-16(19(25)26)21-22(17)11-13-4-8-15(9-5-13)23(27)28/h2-10H,11H2,1H3,(H,20,24)(H,25,26)(H,27,28)
AuxInfo	1/1/N:18,3,4,5,6,1,2,7,8,9,19,11,12,10,13,14,15,16,17,22,20,21,23,25,26,28,24,27/E:(2,3)(4,5)(6,7)(8,9)(25,26)(27,28)/F:18,3,4,5,6,1,2,7,8,9,19,11,12,10,13,14,15,16,17,22,20,21,23,25,28,26,24,27/E:(2,3)(4,5)(6,7)(8,9)(27,28)/CRV:23.5/rA:44nCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s3d4;s5d6;s7d8;s9;d9;s10;s14;s11;s12;d14;s15s19s20;s15s16;s13;s23;d16;d17;d23;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s22;s28;/rC:2.7593,-2.428,0;4.1641,-1.4099,0;3.3491,-3.242,0;4.754,-2.2238,0;4.1363,2.7764,0;4.6702,1.1256,0;5.0928,3.0857,0;5.6266,1.4349,0;;3.1698,-1.5161,0;4.3495,-3.144,0;3.9299,1.7979,0;5.8428,2.4165,0;-.3065,.9518,0;1.0015,0,0;2.583,-.7064,0;-1.2577,1.2604,0;4.9363,-3.9537,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;6.7943,2.7242,0;7.0035,3.702,0;2.9908,.2067,0;-1.466,2.2385,0;7.5365,2.054,0;-2.0006,.591,0;2.2619,-2.479,0;4.3674,-.9531,0;3.1439,-3.6979,0;5.2512,-2.1707,0;3.7648,3.111,0;4.5648,.6368,0;5.196,3.5749,0;5.9967,1.0987,0;-.2944,-.4041,0;4.5314,-4.2471,0;5.3412,-3.6603,0;5.2297,-4.3586,0;2.4186,.7837,0;2.1109,1.7352,0;1.3844,-1.2663,0;-2.4761,.7453,0;
Duplicates	CHEMBL5195243_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195243_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195243_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195243_t0.sdf