CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07150_t0 (6531)

Formula C₁₇H₁₃NO₂

MW 263.3

InChIKey VYQQTWUZKPWPRL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 4.0205

PSA 52.82

MR 80.7875

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.26281

PM7_Total_Energy_ev -3038.25948

PM7_Electronic_Energy_ev -20032.58137

PM7_Dipole_Debye 1.7468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev -1.143

PM7_COSMO_Area_square_ang 287.08

PM7_COSMO_Volue_cubic_ang 311.89

PM7_Electron_Affinity_ev 1.143

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 7.555

PM7_Global_Hardness_ev 3.7775

PM7_Global_Softness_ev 0.26472534745201853

PM7_Chemical_Potential_ev -4.9205

PM7_Electronigativity_ev 4.9205

PM7_Back_Donation_Energy_ev -0.944375

PM7_Electrophilicity_ev 3.2046750827266712

OPENEYE_Name (1~{E})-4-(4-hydroxyphenyl)naphthalene-1-carbaldehyde oxime

SMILES c1ccc2c(c1)c(ccc2C=NO)c3ccc(cc3)O

Canonical_SMILES O/N=C/c1ccc(c2c1cccc2)c1ccc(cc1)O

InChI 1/C17H13NO2/c19-14-8-5-12(6-9-14)16-10-7-13(11-18-20)15-3-1-2-4-17(15)16/h1-11,19-20H

InChI_3D 1S/C17H13NO2/c19-14-8-5-12(6-9-14)16-10-7-13(11-18-20)15-3-1-2-4-17(15)16/h1-11,19-20H/b18-11+

AuxInfo 1/0/N:2,1,4,3,6,7,8,9,10,5,17,13,15,16,12,14,11,18,19,20/E:(5,6)(8,9)/rA:33nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s5;d6;s7;d3;d4s11;s6d7;d5s11s13;d8s12;s9d10;s15;w17;s16;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s19;s20;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.471,-2.7465,0;1.736,-2.7463,0;3.4735,1.0079,0;3.4709,-3.7517,0;1.7359,-3.7515,0;1.7371,0,0;1.7358,1.0057,0;2.6036,-2.2489,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6034,-4.2593,0;2.5985,2.5124,0;1.7312,3.0101,0;2.6032,-5.2593,0;1.7285,4.0101,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;3.9037,-2.4959,0;1.3034,-2.4956,0;3.9064,1.258,0;3.9046,-4.0005,0;1.3021,-4.0002,0;3.0309,2.7636,0;3.0362,-5.5094,0;1.2948,4.2589,0;

Duplicates DB07150_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07150_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07150_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07150_t0.sdf

Formula	C₁₇H₁₃NO₂
MW	263.3
InChIKey	VYQQTWUZKPWPRL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	4.0205
PSA	52.82
MR	80.7875
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.26281
PM7_Total_Energy_ev	-3038.25948
PM7_Electronic_Energy_ev	-20032.58137
PM7_Dipole_Debye	1.7468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	-1.143
PM7_COSMO_Area_square_ang	287.08
PM7_COSMO_Volue_cubic_ang	311.89
PM7_Electron_Affinity_ev	1.143
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	7.555
PM7_Global_Hardness_ev	3.7775
PM7_Global_Softness_ev	0.26472534745201853
PM7_Chemical_Potential_ev	-4.9205
PM7_Electronigativity_ev	4.9205
PM7_Back_Donation_Energy_ev	-0.944375
PM7_Electrophilicity_ev	3.2046750827266712
OPENEYE_Name	(1~{E})-4-(4-hydroxyphenyl)naphthalene-1-carbaldehyde oxime
SMILES	c1ccc2c(c1)c(ccc2C=NO)c3ccc(cc3)O
Canonical_SMILES	O/N=C/c1ccc(c2c1cccc2)c1ccc(cc1)O
InChI	1/C17H13NO2/c19-14-8-5-12(6-9-14)16-10-7-13(11-18-20)15-3-1-2-4-17(15)16/h1-11,19-20H
InChI_3D	1S/C17H13NO2/c19-14-8-5-12(6-9-14)16-10-7-13(11-18-20)15-3-1-2-4-17(15)16/h1-11,19-20H/b18-11+
AuxInfo	1/0/N:2,1,4,3,6,7,8,9,10,5,17,13,15,16,12,14,11,18,19,20/E:(5,6)(8,9)/rA:33nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s5;d6;s7;d3;d4s11;s6d7;d5s11s13;d8s12;s9d10;s15;w17;s16;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s19;s20;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.471,-2.7465,0;1.736,-2.7463,0;3.4735,1.0079,0;3.4709,-3.7517,0;1.7359,-3.7515,0;1.7371,0,0;1.7358,1.0057,0;2.6036,-2.2489,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6034,-4.2593,0;2.5985,2.5124,0;1.7312,3.0101,0;2.6032,-5.2593,0;1.7285,4.0101,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;3.9037,-2.4959,0;1.3034,-2.4956,0;3.9064,1.258,0;3.9046,-4.0005,0;1.3021,-4.0002,0;3.0309,2.7636,0;3.0362,-5.5094,0;1.2948,4.2589,0;
Duplicates	DB07150_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07150_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07150_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07150_t0.sdf