CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189078 (103333)

Formula C₁₄H₁₀O

MW 194.23

InChIKey ZGNHLWKYNFSKCD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 3.7167

PSA 9.23

MR 61.54

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.77503

PM7_Total_Energy_ev -2148.49172

PM7_Electronic_Energy_ev -13026.5528

PM7_Dipole_Debye 1.3153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.795

PM7_LUMO_Energy_ev -0.5

PM7_COSMO_Area_square_ang 218.58

PM7_COSMO_Volue_cubic_ang 232.94

PM7_Electron_Affinity_ev 0.5

PM7_Ionization_Energy_ev 8.795

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -4.6475

PM7_Electronigativity_ev 4.6475

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 2.6038886377335744

OPENEYE_Name benzo[d][1]benzoxepine

SMILES c1ccc2c(c1)-c3ccccc3OC=C2

Canonical_SMILES c1ccc2c(c1)OC=Cc1c2cccc1

InChI 1/C14H10O/c1-2-6-12-11(5-1)9-10-15-14-8-4-3-7-13(12)14/h1-10H

InChI_3D 1S/C14H10O/c1-2-6-12-11(5-1)9-10-15-14-8-4-3-7-13(12)14/h1-10H

AuxInfo 1/0/N:3,1,2,4,7,5,6,8,13,14,11,9,10,12,15/rA:25nCCCCCCCCCCCCCCOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11;d13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:-.6334,-.7937,0;-4.3611,-.7887,0;;-4.9928,-.0036,0;-1.6362,-.6393,0;-3.3632,-.6358,0;-.3695,.948,0;-4.6264,.9341,0;-2.0047,.3006,0;-3.0047,.3028,0;-1.3715,1.0943,0;-3.6364,1.0877,0;-1.601,2.078,0;-2.5139,2.5093,0;-3.4206,2.0711,0;-.4515,-1.2595,0;-4.5422,-1.2548,0;.4943,-.0752,0;-5.487,-.0796,0;-1.9486,-1.0297,0;-3.0492,-1.0249,0;-.0582,1.3393,0;-4.9393,1.3241,0;-1.212,2.3921,0;-2.5161,3.0093,0;

Duplicates ChEBI189078

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189078.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189078.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189078.sdf

Formula	C₁₄H₁₀O
MW	194.23
InChIKey	ZGNHLWKYNFSKCD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	3.7167
PSA	9.23
MR	61.54
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.77503
PM7_Total_Energy_ev	-2148.49172
PM7_Electronic_Energy_ev	-13026.5528
PM7_Dipole_Debye	1.3153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.795
PM7_LUMO_Energy_ev	-0.5
PM7_COSMO_Area_square_ang	218.58
PM7_COSMO_Volue_cubic_ang	232.94
PM7_Electron_Affinity_ev	0.5
PM7_Ionization_Energy_ev	8.795
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-4.6475
PM7_Electronigativity_ev	4.6475
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	2.6038886377335744
OPENEYE_Name	benzo[d][1]benzoxepine
SMILES	c1ccc2c(c1)-c3ccccc3OC=C2
Canonical_SMILES	c1ccc2c(c1)OC=Cc1c2cccc1
InChI	1/C14H10O/c1-2-6-12-11(5-1)9-10-15-14-8-4-3-7-13(12)14/h1-10H
InChI_3D	1S/C14H10O/c1-2-6-12-11(5-1)9-10-15-14-8-4-3-7-13(12)14/h1-10H
AuxInfo	1/0/N:3,1,2,4,7,5,6,8,13,14,11,9,10,12,15/rA:25nCCCCCCCCCCCCCCOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11;d13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:-.6334,-.7937,0;-4.3611,-.7887,0;;-4.9928,-.0036,0;-1.6362,-.6393,0;-3.3632,-.6358,0;-.3695,.948,0;-4.6264,.9341,0;-2.0047,.3006,0;-3.0047,.3028,0;-1.3715,1.0943,0;-3.6364,1.0877,0;-1.601,2.078,0;-2.5139,2.5093,0;-3.4206,2.0711,0;-.4515,-1.2595,0;-4.5422,-1.2548,0;.4943,-.0752,0;-5.487,-.0796,0;-1.9486,-1.0297,0;-3.0492,-1.0249,0;-.0582,1.3393,0;-4.9393,1.3241,0;-1.212,2.3921,0;-2.5161,3.0093,0;
Duplicates	ChEBI189078
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189078.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189078.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189078.sdf