CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16965_p7 (13248)

Formula C₁₂H₁₄Cl₂N₃O₂

MW 303.17

InChIKey LQNHWKHRUWSYBK-RMTDXUQCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 1.0292

PSA 71.73

MR 77.9474

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.51419

PM7_Total_Energy_ev -3339.24282

PM7_Electronic_Energy_ev -22395.02839

PM7_Dipole_Debye 17.92401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.885

PM7_LUMO_Energy_ev -4.328

PM7_COSMO_Area_square_ang 294.46

PM7_COSMO_Volue_cubic_ang 319.84

PM7_Electron_Affinity_ev 4.328

PM7_Ionization_Energy_ev 11.885

PM7_Energy_Gap_ev 7.557

PM7_Global_Hardness_ev 3.7785

PM7_Global_Softness_ev 0.2646552864893476

PM7_Chemical_Potential_ev -8.1065

PM7_Electronigativity_ev 8.1065

PM7_Back_Donation_Energy_ev -0.944625

PM7_Electrophilicity_ev 8.69595636495964

OPENEYE_Name (5,7-dichloro-8-hydroxy-3-methyl-4-oxo-quinazolin-2-yl)methyl-ethyl-ammonium

SMILES c1c(c2c(c(c1Cl)O)nc(n(c2=O)C)C[NH2+]CC)Cl

Canonical_SMILES CC[NH2+]Cc1nc2c(O)c(Cl)cc(c2c(=O)n1C)Cl

InChI 1/C12H13Cl2N3O2/c1-3-15-5-8-16-10-9(12(19)17(8)2)6(13)4-7(14)11(10)18/h4,15,18H,3,5H2,1-2H3/p+1/fC12H14Cl2N3O2/h15H/q+1

InChI_3D 1S/C12H13Cl2N3O2/c1-3-15-5-8-16-10-9(12(19)17(8)2)6(13)4-7(14)11(10)18/h4,15,18H,3,5H2,1-2H3/p+1

AuxInfo 1/1/N:9,10,12,1,11,5,6,8,2,3,4,7,18,19,15,13,14,17,16/F:m/rA:33nCCCCCCCCCCCCNNN+OOClClHHHHHHHHHHHHHH/rB:;d2;s3;d1s2;s1d4;s2;;;;s8;s9;s3d8;s7s8s10;s11s12;d7;s4;s5;s6;s1;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s17;s15;/rC:;1.7371,0,0;1.7358,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.937,3.009,0;4.3408,-.4978,0;4.3394,1.5082,0;6.0711,2.5087,0;2.6012,1.5123,0;3.4748,.0023,0;5.2052,2.0084,0;2.6037,-1.4989,0;.8679,2.5135,0;.8676,-1.4977,0;-.8675,1.5031,0;-.4326,-.2506,0;7.1871,2.576,0;6.6868,3.4419,0;7.3699,3.2591,0;4.5908,-.0648,0;4.0908,-.9308,0;4.7738,-.7478,0;4.0892,1.9411,0;4.5895,1.0752,0;5.821,2.9416,0;6.3212,2.0758,0;5.4554,1.5755,0;.4349,2.7635,0;4.9551,2.4414,0;

Duplicates DB16965_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16965_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16965_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16965_p7.sdf

Formula	C₁₂H₁₄Cl₂N₃O₂
MW	303.17
InChIKey	LQNHWKHRUWSYBK-RMTDXUQCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	1.0292
PSA	71.73
MR	77.9474
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.51419
PM7_Total_Energy_ev	-3339.24282
PM7_Electronic_Energy_ev	-22395.02839
PM7_Dipole_Debye	17.92401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.885
PM7_LUMO_Energy_ev	-4.328
PM7_COSMO_Area_square_ang	294.46
PM7_COSMO_Volue_cubic_ang	319.84
PM7_Electron_Affinity_ev	4.328
PM7_Ionization_Energy_ev	11.885
PM7_Energy_Gap_ev	7.557
PM7_Global_Hardness_ev	3.7785
PM7_Global_Softness_ev	0.2646552864893476
PM7_Chemical_Potential_ev	-8.1065
PM7_Electronigativity_ev	8.1065
PM7_Back_Donation_Energy_ev	-0.944625
PM7_Electrophilicity_ev	8.69595636495964
OPENEYE_Name	(5,7-dichloro-8-hydroxy-3-methyl-4-oxo-quinazolin-2-yl)methyl-ethyl-ammonium
SMILES	c1c(c2c(c(c1Cl)O)nc(n(c2=O)C)C[NH2+]CC)Cl
Canonical_SMILES	CC[NH2+]Cc1nc2c(O)c(Cl)cc(c2c(=O)n1C)Cl
InChI	1/C12H13Cl2N3O2/c1-3-15-5-8-16-10-9(12(19)17(8)2)6(13)4-7(14)11(10)18/h4,15,18H,3,5H2,1-2H3/p+1/fC12H14Cl2N3O2/h15H/q+1
InChI_3D	1S/C12H13Cl2N3O2/c1-3-15-5-8-16-10-9(12(19)17(8)2)6(13)4-7(14)11(10)18/h4,15,18H,3,5H2,1-2H3/p+1
AuxInfo	1/1/N:9,10,12,1,11,5,6,8,2,3,4,7,18,19,15,13,14,17,16/F:m/rA:33nCCCCCCCCCCCCNNN+OOClClHHHHHHHHHHHHHH/rB:;d2;s3;d1s2;s1d4;s2;;;;s8;s9;s3d8;s7s8s10;s11s12;d7;s4;s5;s6;s1;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s17;s15;/rC:;1.7371,0,0;1.7358,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.937,3.009,0;4.3408,-.4978,0;4.3394,1.5082,0;6.0711,2.5087,0;2.6012,1.5123,0;3.4748,.0023,0;5.2052,2.0084,0;2.6037,-1.4989,0;.8679,2.5135,0;.8676,-1.4977,0;-.8675,1.5031,0;-.4326,-.2506,0;7.1871,2.576,0;6.6868,3.4419,0;7.3699,3.2591,0;4.5908,-.0648,0;4.0908,-.9308,0;4.7738,-.7478,0;4.0892,1.9411,0;4.5895,1.0752,0;5.821,2.9416,0;6.3212,2.0758,0;5.4554,1.5755,0;.4349,2.7635,0;4.9551,2.4414,0;
Duplicates	DB16965_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16965_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16965_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16965_p7.sdf