CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17169 (6195)

Formula C₇H₆O

MW 106.12

InChIKey HUMNYLRZRPPJDN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 1.4991

PSA 17.07

MR 31.8295

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.71179

PM7_Total_Energy_ev -1235.39361

PM7_Electronic_Energy_ev -5126.81612

PM7_Dipole_Debye 3.18671

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.174

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 142.93

PM7_COSMO_Volue_cubic_ang 134.74

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 10.174

PM7_Energy_Gap_ev 9.422

PM7_Global_Hardness_ev 4.711

PM7_Global_Softness_ev 0.21226915729144555

PM7_Chemical_Potential_ev -5.463

PM7_Electronigativity_ev 5.463

PM7_Back_Donation_Energy_ev -1.17775

PM7_Electrophilicity_ev 3.1675195287624707

OPENEYE_Name benzaldehyde

SMILES c1ccc(cc1)C=O

Canonical_SMILES O=Cc1ccccc1

InChI 1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H

InChI_3D 1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H

AuxInfo 1/0/N:1,2,3,4,5,7,6,8/E:(2,3)(4,5)/rA:14nCCCCCCCOHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s1;s2;s3;s4;s5;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;

Duplicates ChEBI17169

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17169.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17169.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17169.sdf

Formula	C₇H₆O
MW	106.12
InChIKey	HUMNYLRZRPPJDN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	1.4991
PSA	17.07
MR	31.8295
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.71179
PM7_Total_Energy_ev	-1235.39361
PM7_Electronic_Energy_ev	-5126.81612
PM7_Dipole_Debye	3.18671
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.174
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	142.93
PM7_COSMO_Volue_cubic_ang	134.74
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	10.174
PM7_Energy_Gap_ev	9.422
PM7_Global_Hardness_ev	4.711
PM7_Global_Softness_ev	0.21226915729144555
PM7_Chemical_Potential_ev	-5.463
PM7_Electronigativity_ev	5.463
PM7_Back_Donation_Energy_ev	-1.17775
PM7_Electrophilicity_ev	3.1675195287624707
OPENEYE_Name	benzaldehyde
SMILES	c1ccc(cc1)C=O
Canonical_SMILES	O=Cc1ccccc1
InChI	1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
InChI_3D	1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
AuxInfo	1/0/N:1,2,3,4,5,7,6,8/E:(2,3)(4,5)/rA:14nCCCCCCCOHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s1;s2;s3;s4;s5;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;
Duplicates	ChEBI17169
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17169.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17169.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17169.sdf