CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01782_t0 (2012)

Formula C₁₄H₈N₂O

MW 220.23

InChIKey ACPOUJIDANTYHO-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 2.6673

PSA 45.75

MR 68.5617

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.41016

PM7_Total_Energy_ev -2493.38035

PM7_Electronic_Energy_ev -15560.29263

PM7_Dipole_Debye 3.26724

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev -1.465

PM7_COSMO_Area_square_ang 226.9

PM7_COSMO_Volue_cubic_ang 243.86

PM7_Electron_Affinity_ev 1.465

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 7.499

PM7_Global_Hardness_ev 3.7495

PM7_Global_Softness_ev 0.26670222696359513

PM7_Chemical_Potential_ev -5.2145

PM7_Electronigativity_ev 5.2145

PM7_Back_Donation_Energy_ev -0.937375

PM7_Electrophilicity_ev 3.625951493532471

OPENEYE_Name 14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one

SMILES c1ccc2c(c1)-c3c4c(cccc4[nH]n3)C2=O

Canonical_SMILES O=c1c2ccccc2c2c3c1cccc3[nH]n2

InChI 1/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)/f/h15H

InChI_3D 1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,11,10,12,8,13,14,16,15,17/F:m/rA:25nCCCCCCCCCCCCCCNNOHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;s6d8;d5s9;d7s8;s8s9;s10s11;d13;s12s15;d14;s1;s2;s3;s4;s5;s6;s7;s16;/rC:0,1.007,0;;5.223,.0004,0;.8691,1.5157,0;.8691,-.4983,0;4.3482,-.5018,0;5.2226,1.0098,0;3.4778,1.0036,0;1.7382,1.007,0;3.4786,-.0002,0;1.7395,0,0;4.3519,1.5015,0;2.6048,1.5144,0;2.6073,-.4996,0;2.6058,2.5232,0;4.3605,2.5122,0;2.6063,-1.4996,0;-.4338,1.2557,0;-.4326,-.2507,0;5.6558,-.25,0;.8691,2.0157,0;.8689,-.9983,0;4.3477,-1.0018,0;5.6544,1.2619,0;4.7167,2.8631,0;

Duplicates DB01782_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01782_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01782_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01782_t0.sdf

Formula	C₁₄H₈N₂O
MW	220.23
InChIKey	ACPOUJIDANTYHO-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	2.6673
PSA	45.75
MR	68.5617
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.41016
PM7_Total_Energy_ev	-2493.38035
PM7_Electronic_Energy_ev	-15560.29263
PM7_Dipole_Debye	3.26724
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	-1.465
PM7_COSMO_Area_square_ang	226.9
PM7_COSMO_Volue_cubic_ang	243.86
PM7_Electron_Affinity_ev	1.465
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	7.499
PM7_Global_Hardness_ev	3.7495
PM7_Global_Softness_ev	0.26670222696359513
PM7_Chemical_Potential_ev	-5.2145
PM7_Electronigativity_ev	5.2145
PM7_Back_Donation_Energy_ev	-0.937375
PM7_Electrophilicity_ev	3.625951493532471
OPENEYE_Name	14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
SMILES	c1ccc2c(c1)-c3c4c(cccc4[nH]n3)C2=O
Canonical_SMILES	O=c1c2ccccc2c2c3c1cccc3[nH]n2
InChI	1/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)/f/h15H
InChI_3D	1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,11,10,12,8,13,14,16,15,17/F:m/rA:25nCCCCCCCCCCCCCCNNOHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;s6d8;d5s9;d7s8;s8s9;s10s11;d13;s12s15;d14;s1;s2;s3;s4;s5;s6;s7;s16;/rC:0,1.007,0;;5.223,.0004,0;.8691,1.5157,0;.8691,-.4983,0;4.3482,-.5018,0;5.2226,1.0098,0;3.4778,1.0036,0;1.7382,1.007,0;3.4786,-.0002,0;1.7395,0,0;4.3519,1.5015,0;2.6048,1.5144,0;2.6073,-.4996,0;2.6058,2.5232,0;4.3605,2.5122,0;2.6063,-1.4996,0;-.4338,1.2557,0;-.4326,-.2507,0;5.6558,-.25,0;.8691,2.0157,0;.8689,-.9983,0;4.3477,-1.0018,0;5.6544,1.2619,0;4.7167,2.8631,0;
Duplicates	DB01782_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01782_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01782_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01782_t0.sdf