CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01959_t0 (2202)

Formula C₁₄H₁₅N₃O₄

MW 289.29

InChIKey MSYGAHOHLUJIKV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 2.9886

PSA 93.78

MR 76.824

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.59478

PM7_Total_Energy_ev -3658.18405

PM7_Electronic_Energy_ev -24502.77155

PM7_Dipole_Debye 4.76991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.672

PM7_LUMO_Energy_ev -1.632

PM7_COSMO_Area_square_ang 306.95

PM7_COSMO_Volue_cubic_ang 333.39

PM7_Electron_Affinity_ev 1.632

PM7_Ionization_Energy_ev 9.672

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -5.652

PM7_Electronigativity_ev 5.652

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 3.9732716417910448

OPENEYE_Name ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate

SMILES c1cc(cc(c1)[N+](=O)[O-])n2c(c(c(n2)C)C(=O)OCC)C

Canonical_SMILES CCOC(=O)c1c(C)nn(c1C)c1cccc(c1)[N](=O)O

InChI 1/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3

InChI_3D 1S/C14H16N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3,(H,19,20)

AuxInfo 1/0/N:13,11,12,14,1,2,3,4,8,9,6,7,5,10,15,16,17,19,18,20,21/E:(19,20)/CRV:17.5/rA:36nCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5;s5;s8;s9;;s13;d8;s6s9s15;s7;s17;d10;d17;s10s14;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:3.4257,2.5489,0;2.4755,2.2371,0;4.1727,1.8763,0;3.0118,.5869,0;;2.2648,1.2595,0;3.9696,.8919,0;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.361,-3.3388,0;-.7722,-2.5306,0;.5008,1.5426,0;1.3133,.9518,0;4.7128,.2228,0;5.6638,.5319,0;-1.5832,-.7024,0;4.5049,-.7553,0;-.1833,-1.7223,0;3.5289,3.0381,0;2.1039,2.5716,0;4.6478,2.0323,0;2.9065,.0981,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;-1.1763,-2.2361,0;-.368,-2.825,0;

Duplicates DB01959_t0;DB01959_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01959_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01959_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01959_t0.sdf

Formula	C₁₄H₁₅N₃O₄
MW	289.29
InChIKey	MSYGAHOHLUJIKV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	2.9886
PSA	93.78
MR	76.824
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.59478
PM7_Total_Energy_ev	-3658.18405
PM7_Electronic_Energy_ev	-24502.77155
PM7_Dipole_Debye	4.76991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.672
PM7_LUMO_Energy_ev	-1.632
PM7_COSMO_Area_square_ang	306.95
PM7_COSMO_Volue_cubic_ang	333.39
PM7_Electron_Affinity_ev	1.632
PM7_Ionization_Energy_ev	9.672
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-5.652
PM7_Electronigativity_ev	5.652
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	3.9732716417910448
OPENEYE_Name	ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate
SMILES	c1cc(cc(c1)[N+](=O)[O-])n2c(c(c(n2)C)C(=O)OCC)C
Canonical_SMILES	CCOC(=O)c1c(C)nn(c1C)c1cccc(c1)[N](=O)O
InChI	1/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3
InChI_3D	1S/C14H16N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3,(H,19,20)
AuxInfo	1/0/N:13,11,12,14,1,2,3,4,8,9,6,7,5,10,15,16,17,19,18,20,21/E:(19,20)/CRV:17.5/rA:36nCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5;s5;s8;s9;;s13;d8;s6s9s15;s7;s17;d10;d17;s10s14;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:3.4257,2.5489,0;2.4755,2.2371,0;4.1727,1.8763,0;3.0118,.5869,0;;2.2648,1.2595,0;3.9696,.8919,0;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.361,-3.3388,0;-.7722,-2.5306,0;.5008,1.5426,0;1.3133,.9518,0;4.7128,.2228,0;5.6638,.5319,0;-1.5832,-.7024,0;4.5049,-.7553,0;-.1833,-1.7223,0;3.5289,3.0381,0;2.1039,2.5716,0;4.6478,2.0323,0;2.9065,.0981,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;-1.1763,-2.2361,0;-.368,-2.825,0;
Duplicates	DB01959_t0;DB01959_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01959_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01959_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01959_t0.sdf