CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07218 (6614)

Formula C₁₂H₁₀ClN₃O₂

MW 263.68

InChIKey AYKGPCNWPACUQV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 2.0873

PSA 60.05

MR 70.2797

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.72756

PM7_Total_Energy_ev -3022.19761

PM7_Electronic_Energy_ev -19299.89057

PM7_Dipole_Debye 6.54628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 259.35

PM7_COSMO_Volue_cubic_ang 281.58

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 7.821

PM7_Global_Hardness_ev 3.9105

PM7_Global_Softness_ev 0.2557217747091165

PM7_Chemical_Potential_ev -4.8335

PM7_Electronigativity_ev 4.8335

PM7_Back_Donation_Energy_ev -0.977625

PM7_Electrophilicity_ev 2.9871783979030813

OPENEYE_Name 6-chloro-9-hydroxy-1,3-dimethyl-pyrazolo[5,4-b]quinolin-4-one

SMILES c1cc(cc2c1n(c3c(c2=O)c(nn3C)C)O)Cl

Canonical_SMILES Clc1ccc2c(c1)c(=O)c1c(n2O)n(nc1C)C

InChI 1/C12H10ClN3O2/c1-6-10-11(17)8-5-7(13)3-4-9(8)16(18)12(10)15(2)14-6/h3-5,18H,1-2H3

InChI_3D 1S/C12H10ClN3O2/c1-6-10-11(17)8-5-7(13)3-4-9(8)16(18)12(10)15(2)14-6/h3-5,18H,1-2H3

AuxInfo 1/0/N:11,12,2,1,3,8,7,4,6,5,10,9,18,13,14,15,16,17/rA:28nCCCCCCCCCCCCNNNOOClHHHHHHHHHH/rB:d1;;s3;;s1d4;s2d3;s5;d5;s4s5;s8;;d8;s9s12s13;s6s9;d10;s15;s7;s1;s2;s3;s11;s11;s11;s12;s12;s12;s17;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;3.4722,-1.0081,0;1.7357,0,0;0,-1.0057,0;4.4307,-1.3199,0;3.4726,-.0003,0;2.6037,-1.5046,0;4.7394,-2.2711,0;4.7406,1.2617,0;5.0234,-.5047,0;4.4313,.3108,0;2.6012,.5067,0;2.6022,-2.5046,0;2.5999,1.5067,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;5.215,-2.1167,0;4.2638,-2.4254,0;4.8937,-2.7466,0;4.2652,1.4164,0;5.2161,1.1071,0;4.8953,1.7372,0;2.1665,1.7561,0;

Duplicates DB07218

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07218.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07218.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07218.sdf

Formula	C₁₂H₁₀ClN₃O₂
MW	263.68
InChIKey	AYKGPCNWPACUQV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	2.0873
PSA	60.05
MR	70.2797
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.72756
PM7_Total_Energy_ev	-3022.19761
PM7_Electronic_Energy_ev	-19299.89057
PM7_Dipole_Debye	6.54628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	259.35
PM7_COSMO_Volue_cubic_ang	281.58
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	7.821
PM7_Global_Hardness_ev	3.9105
PM7_Global_Softness_ev	0.2557217747091165
PM7_Chemical_Potential_ev	-4.8335
PM7_Electronigativity_ev	4.8335
PM7_Back_Donation_Energy_ev	-0.977625
PM7_Electrophilicity_ev	2.9871783979030813
OPENEYE_Name	6-chloro-9-hydroxy-1,3-dimethyl-pyrazolo[5,4-b]quinolin-4-one
SMILES	c1cc(cc2c1n(c3c(c2=O)c(nn3C)C)O)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(=O)c1c(n2O)n(nc1C)C
InChI	1/C12H10ClN3O2/c1-6-10-11(17)8-5-7(13)3-4-9(8)16(18)12(10)15(2)14-6/h3-5,18H,1-2H3
InChI_3D	1S/C12H10ClN3O2/c1-6-10-11(17)8-5-7(13)3-4-9(8)16(18)12(10)15(2)14-6/h3-5,18H,1-2H3
AuxInfo	1/0/N:11,12,2,1,3,8,7,4,6,5,10,9,18,13,14,15,16,17/rA:28nCCCCCCCCCCCCNNNOOClHHHHHHHHHH/rB:d1;;s3;;s1d4;s2d3;s5;d5;s4s5;s8;;d8;s9s12s13;s6s9;d10;s15;s7;s1;s2;s3;s11;s11;s11;s12;s12;s12;s17;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;3.4722,-1.0081,0;1.7357,0,0;0,-1.0057,0;4.4307,-1.3199,0;3.4726,-.0003,0;2.6037,-1.5046,0;4.7394,-2.2711,0;4.7406,1.2617,0;5.0234,-.5047,0;4.4313,.3108,0;2.6012,.5067,0;2.6022,-2.5046,0;2.5999,1.5067,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;5.215,-2.1167,0;4.2638,-2.4254,0;4.8937,-2.7466,0;4.2652,1.4164,0;5.2161,1.1071,0;4.8953,1.7372,0;2.1665,1.7561,0;
Duplicates	DB07218
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07218.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07218.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07218.sdf