CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07236 (6636)

Formula C₁₇H₁₁NO₃

MW 277.28

InChIKey LCGSYJVWLGYWTD-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 2.69

logP 4.0592

PSA 66.49

MR 80.997

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.09034

PM7_Total_Energy_ev -3306.29027

PM7_Electronic_Energy_ev -21485.39283

PM7_Dipole_Debye 3.88921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -1.184

PM7_COSMO_Area_square_ang 286.59

PM7_COSMO_Volue_cubic_ang 311.28

PM7_Electron_Affinity_ev 1.184

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev -5.0245

PM7_Electronigativity_ev 5.0245

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 3.2867595690665277

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

SMILES c1cc(cc2c1cc(cc2)O)c3c4ccc(cc4on3)O

Canonical_SMILES Oc1ccc2c(c1)ccc(c2)c1noc2c1ccc(c2)O

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

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

AuxInfo 1/0/N:1,4,2,5,6,3,7,8,9,10,11,13,15,16,12,14,17,18,20,21,19/rA:32nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;;d1;d2;d3;;;;s2s7;s1s8d10;s3;s4d7;s9d12;s5d8;s6d9;s12s13;d17;s14s18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;/rC:4.301,-2.4292,0;1.9698,-3.7053,0;.868,-.4979,0;3.9862,-1.4742,0;2.2775,-4.6619,0;;2.3343,-2.0081,0;3.9371,-4.1239,0;.868,1.5137,0;2.6391,-2.9623,0;3.6228,-3.1715,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;3.2612,-4.8712,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;3.569,-5.8226,0;-.8675,1.5033,0;4.79,-2.5339,0;1.4809,-3.6006,0;.8677,-.9979,0;4.3202,-1.1022,0;1.9423,-5.033,0;-.4327,-.2506,0;1.8454,-1.9033,0;4.4263,-4.2272,0;.868,2.0137,0;4.058,-5.9272,0;-1.2998,1.252,0;

Duplicates DB07236

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07236.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07236.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07236.sdf

Formula	C₁₇H₁₁NO₃
MW	277.28
InChIKey	LCGSYJVWLGYWTD-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	2.69
logP	4.0592
PSA	66.49
MR	80.997
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.09034
PM7_Total_Energy_ev	-3306.29027
PM7_Electronic_Energy_ev	-21485.39283
PM7_Dipole_Debye	3.88921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-1.184
PM7_COSMO_Area_square_ang	286.59
PM7_COSMO_Volue_cubic_ang	311.28
PM7_Electron_Affinity_ev	1.184
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	-5.0245
PM7_Electronigativity_ev	5.0245
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	3.2867595690665277
OPENEYE_Name	3-(6-hydroxy-2-naphthyl)-1,2-benzoxazol-6-ol
SMILES	c1cc(cc2c1cc(cc2)O)c3c4ccc(cc4on3)O
Canonical_SMILES	Oc1ccc2c(c1)ccc(c2)c1noc2c1ccc(c2)O
InChI	1/C17H11NO3/c19-13-4-3-10-7-12(2-1-11(10)8-13)17-15-6-5-14(20)9-16(15)21-18-17/h1-9,19-20H
InChI_3D	1S/C17H11NO3/c19-13-4-3-10-7-12(2-1-11(10)8-13)17-15-6-5-14(20)9-16(15)21-18-17/h1-9,19-20H
AuxInfo	1/0/N:1,4,2,5,6,3,7,8,9,10,11,13,15,16,12,14,17,18,20,21,19/rA:32nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;;d1;d2;d3;;;;s2s7;s1s8d10;s3;s4d7;s9d12;s5d8;s6d9;s12s13;d17;s14s18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;/rC:4.301,-2.4292,0;1.9698,-3.7053,0;.868,-.4979,0;3.9862,-1.4742,0;2.2775,-4.6619,0;;2.3343,-2.0081,0;3.9371,-4.1239,0;.868,1.5137,0;2.6391,-2.9623,0;3.6228,-3.1715,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;3.2612,-4.8712,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;3.569,-5.8226,0;-.8675,1.5033,0;4.79,-2.5339,0;1.4809,-3.6006,0;.8677,-.9979,0;4.3202,-1.1022,0;1.9423,-5.033,0;-.4327,-.2506,0;1.8454,-1.9033,0;4.4263,-4.2272,0;.868,2.0137,0;4.058,-5.9272,0;-1.2998,1.252,0;
Duplicates	DB07236
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07236.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07236.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07236.sdf