CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07158_t1 (6546)

Formula C₁₃H₁₃N₃O

MW 227.27

InChIKey ASEHARDUZDZEKS-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 2.2061

PSA 50.68

MR 68.8947

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.75165

PM7_Total_Energy_ev -2625.70999

PM7_Electronic_Energy_ev -17402.72873

PM7_Dipole_Debye 1.0072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.634

PM7_LUMO_Energy_ev -0.372

PM7_COSMO_Area_square_ang 245.19

PM7_COSMO_Volue_cubic_ang 266.38

PM7_Electron_Affinity_ev 0.372

PM7_Ionization_Energy_ev 8.634

PM7_Energy_Gap_ev 8.262

PM7_Global_Hardness_ev 4.131

PM7_Global_Softness_ev 0.2420721374969741

PM7_Chemical_Potential_ev -4.503

PM7_Electronigativity_ev 4.503

PM7_Back_Donation_Energy_ev -1.03275

PM7_Electrophilicity_ev 2.4542494553376906

OPENEYE_Name 5-ethyl-3-methyl-2~{H}-pyrazolo[4,3-c]quinolin-4-one

SMILES c1ccc2c(c1)c3c(c([nH]n3)C)c(=O)n2CC

Canonical_SMILES CCn1c2ccccc2c2c(c1=O)c(C)[nH]n2

InChI 1/C13H13N3O/c1-3-16-10-7-5-4-6-9(10)12-11(13(16)17)8(2)14-15-12/h4-7H,3H2,1-2H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H13N3O/c1-3-16-10-7-5-4-6-9(10)12-11(13(16)17)8(2)14-15-12/h4-7H,3H2,1-2H3,(H,14,15)

AuxInfo 1/1/N:12,11,13,1,2,3,4,9,5,7,6,8,10,14,15,16,17/F:m/rA:30nCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s5s6;d6;s6;s9;;s12;s9;d8s14;s7s10s13;d10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;3.4726,1.0054,0;1.7371,0,0;2.6012,1.5124,0;4.224,1.6775,0;3.4748,.0022,0;5.2015,1.4664,0;2.6036,-2.4989,0;2.6037,-1.4989,0;3.817,2.5999,0;2.814,2.4976,0;2.6038,-.4989,0;4.341,-.4975,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;2.1036,-2.4988,0;3.1036,-2.499,0;2.6035,-2.9989,0;2.1037,-1.4988,0;3.1037,-1.499,0;4.0684,3.0321,0;

Duplicates DB07158_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07158_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07158_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07158_t1.sdf

Formula	C₁₃H₁₃N₃O
MW	227.27
InChIKey	ASEHARDUZDZEKS-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	2.2061
PSA	50.68
MR	68.8947
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.75165
PM7_Total_Energy_ev	-2625.70999
PM7_Electronic_Energy_ev	-17402.72873
PM7_Dipole_Debye	1.0072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.634
PM7_LUMO_Energy_ev	-0.372
PM7_COSMO_Area_square_ang	245.19
PM7_COSMO_Volue_cubic_ang	266.38
PM7_Electron_Affinity_ev	0.372
PM7_Ionization_Energy_ev	8.634
PM7_Energy_Gap_ev	8.262
PM7_Global_Hardness_ev	4.131
PM7_Global_Softness_ev	0.2420721374969741
PM7_Chemical_Potential_ev	-4.503
PM7_Electronigativity_ev	4.503
PM7_Back_Donation_Energy_ev	-1.03275
PM7_Electrophilicity_ev	2.4542494553376906
OPENEYE_Name	5-ethyl-3-methyl-2~{H}-pyrazolo[4,3-c]quinolin-4-one
SMILES	c1ccc2c(c1)c3c(c([nH]n3)C)c(=O)n2CC
Canonical_SMILES	CCn1c2ccccc2c2c(c1=O)c(C)[nH]n2
InChI	1/C13H13N3O/c1-3-16-10-7-5-4-6-9(10)12-11(13(16)17)8(2)14-15-12/h4-7H,3H2,1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H13N3O/c1-3-16-10-7-5-4-6-9(10)12-11(13(16)17)8(2)14-15-12/h4-7H,3H2,1-2H3,(H,14,15)
AuxInfo	1/1/N:12,11,13,1,2,3,4,9,5,7,6,8,10,14,15,16,17/F:m/rA:30nCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s5s6;d6;s6;s9;;s12;s9;d8s14;s7s10s13;d10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;3.4726,1.0054,0;1.7371,0,0;2.6012,1.5124,0;4.224,1.6775,0;3.4748,.0022,0;5.2015,1.4664,0;2.6036,-2.4989,0;2.6037,-1.4989,0;3.817,2.5999,0;2.814,2.4976,0;2.6038,-.4989,0;4.341,-.4975,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;2.1036,-2.4988,0;3.1036,-2.499,0;2.6035,-2.9989,0;2.1037,-1.4988,0;3.1037,-1.499,0;4.0684,3.0321,0;
Duplicates	DB07158_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07158_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07158_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07158_t1.sdf