CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07009 (6349)

Formula C₁₇H₁₁NO₃

MW 277.28

InChIKey JHOZVRGNIYFYHE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 4.0592

PSA 66.49

MR 80.997

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.11083

PM7_Total_Energy_ev -3307.10993

PM7_Electronic_Energy_ev -21778.71441

PM7_Dipole_Debye 1.0939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev -1.228

PM7_COSMO_Area_square_ang 285.17

PM7_COSMO_Volue_cubic_ang 307.3

PM7_Electron_Affinity_ev 1.228

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 7.288

PM7_Global_Hardness_ev 3.644

PM7_Global_Softness_ev 0.27442371020856204

PM7_Chemical_Potential_ev -4.872

PM7_Electronigativity_ev 4.872

PM7_Back_Donation_Energy_ev -0.911

PM7_Electrophilicity_ev 3.256913282107574

OPENEYE_Name 2-(5-hydroxy-1-naphthyl)-1,3-benzoxazol-6-ol

SMILES c1cc2c(cccc2O)c(c1)c3nc4ccc(cc4o3)O

Canonical_SMILES Oc1ccc2c(c1)oc(n2)c1cccc2c1cccc2O

InChI 1/C17H11NO3/c19-10-7-8-14-16(9-10)21-17(18-14)13-5-1-4-12-11(13)3-2-6-15(12)20/h1-9,19-20H

InChI_3D 1S/C17H11NO3/c19-10-7-8-14-16(9-10)21-17(18-14)13-5-1-4-12-11(13)3-2-6-15(12)20/h1-9,19-20H

AuxInfo 1/0/N:1,2,4,3,5,7,8,6,9,15,10,11,12,13,16,14,17,18,20,21,19/rA:32nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;d1;d2;s1;;s2;d6;;s4;s3d10;d5s10;s6;s9d13;s8d9;d7s11;s12;s13d17;s14s17;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;/rC:5.789,1.3708,0;4.7868,-2.1043,0;6.2971,.5031,0;4.2854,-1.2335,0;4.7833,1.3704,0;.868,-.4978,0;5.7925,-2.1027,0;;.868,1.5138,0;4.7839,-.3667,0;5.7896,-.365,0;4.2858,.5024,0;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;6.2967,-1.2302,0;3.2858,.5023,0;2.6938,-.3125,0;2.6938,1.3169,0;-.8675,1.5032,0;7.2967,-1.2271,0;6.0375,1.8047,0;4.5369,-2.5374,0;6.7971,.5033,0;3.7854,-1.2337,0;4.5325,1.803,0;.8677,-.9978,0;6.0428,-2.5355,0;-.4327,-.2506,0;.868,2.0138,0;-1.2998,1.252,0;7.5453,-.7933,0;

Duplicates DB07009

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07009.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07009.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07009.sdf

Formula	C₁₇H₁₁NO₃
MW	277.28
InChIKey	JHOZVRGNIYFYHE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	4.0592
PSA	66.49
MR	80.997
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.11083
PM7_Total_Energy_ev	-3307.10993
PM7_Electronic_Energy_ev	-21778.71441
PM7_Dipole_Debye	1.0939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	-1.228
PM7_COSMO_Area_square_ang	285.17
PM7_COSMO_Volue_cubic_ang	307.3
PM7_Electron_Affinity_ev	1.228
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	7.288
PM7_Global_Hardness_ev	3.644
PM7_Global_Softness_ev	0.27442371020856204
PM7_Chemical_Potential_ev	-4.872
PM7_Electronigativity_ev	4.872
PM7_Back_Donation_Energy_ev	-0.911
PM7_Electrophilicity_ev	3.256913282107574
OPENEYE_Name	2-(5-hydroxy-1-naphthyl)-1,3-benzoxazol-6-ol
SMILES	c1cc2c(cccc2O)c(c1)c3nc4ccc(cc4o3)O
Canonical_SMILES	Oc1ccc2c(c1)oc(n2)c1cccc2c1cccc2O
InChI	1/C17H11NO3/c19-10-7-8-14-16(9-10)21-17(18-14)13-5-1-4-12-11(13)3-2-6-15(12)20/h1-9,19-20H
InChI_3D	1S/C17H11NO3/c19-10-7-8-14-16(9-10)21-17(18-14)13-5-1-4-12-11(13)3-2-6-15(12)20/h1-9,19-20H
AuxInfo	1/0/N:1,2,4,3,5,7,8,6,9,15,10,11,12,13,16,14,17,18,20,21,19/rA:32nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;d1;d2;s1;;s2;d6;;s4;s3d10;d5s10;s6;s9d13;s8d9;d7s11;s12;s13d17;s14s17;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;/rC:5.789,1.3708,0;4.7868,-2.1043,0;6.2971,.5031,0;4.2854,-1.2335,0;4.7833,1.3704,0;.868,-.4978,0;5.7925,-2.1027,0;;.868,1.5138,0;4.7839,-.3667,0;5.7896,-.365,0;4.2858,.5024,0;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;6.2967,-1.2302,0;3.2858,.5023,0;2.6938,-.3125,0;2.6938,1.3169,0;-.8675,1.5032,0;7.2967,-1.2271,0;6.0375,1.8047,0;4.5369,-2.5374,0;6.7971,.5033,0;3.7854,-1.2337,0;4.5325,1.803,0;.8677,-.9978,0;6.0428,-2.5355,0;-.4327,-.2506,0;.868,2.0138,0;-1.2998,1.252,0;7.5453,-.7933,0;
Duplicates	DB07009
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07009.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07009.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07009.sdf