CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180552_t1 (96364)

Formula C₉H₈O₂

MW 148.16

InChIKey UPAOZWQVAHWEST-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 1.7844

PSA 37.3

MR 43.1118

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.60959

PM7_Total_Energy_ev -1802.95578

PM7_Electronic_Energy_ev -8639.99619

PM7_Dipole_Debye 1.93259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.372

PM7_LUMO_Energy_ev -0.424

PM7_COSMO_Area_square_ang 183.18

PM7_COSMO_Volue_cubic_ang 183.96

PM7_Electron_Affinity_ev 0.424

PM7_Ionization_Energy_ev 9.372

PM7_Energy_Gap_ev 8.948

PM7_Global_Hardness_ev 4.474

PM7_Global_Softness_ev 0.22351363433169424

PM7_Chemical_Potential_ev -4.898

PM7_Electronigativity_ev 4.898

PM7_Back_Donation_Energy_ev -1.1185

PM7_Electrophilicity_ev 2.6810911935628075

OPENEYE_Name (~{E})-3-hydroxy-2-phenyl-prop-2-enal

SMILES c1ccc(cc1)C(=CO)C=O

Canonical_SMILES O/C=C(c1ccccc1)/C=O

InChI 1/C9H8O2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-7,10H

InChI_3D 1S/C9H8O2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-7,10H/b9-6-

AuxInfo 1/0/N:1,2,3,4,5,7,8,6,9,10,11/E:(2,3)(4,5)/rA:19nCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6w7s8;s7;d8;s1;s2;s3;s4;s5;s7;s8;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;-.866,3.5104,0;0,3.0104,0;.866,4.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,3.2604,0;-1.299,3.2604,0;1.299,4.7604,0;

Duplicates ChEBI180552_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180552_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180552_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180552_t1.sdf

Formula	C₉H₈O₂
MW	148.16
InChIKey	UPAOZWQVAHWEST-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	1.7844
PSA	37.3
MR	43.1118
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.60959
PM7_Total_Energy_ev	-1802.95578
PM7_Electronic_Energy_ev	-8639.99619
PM7_Dipole_Debye	1.93259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.372
PM7_LUMO_Energy_ev	-0.424
PM7_COSMO_Area_square_ang	183.18
PM7_COSMO_Volue_cubic_ang	183.96
PM7_Electron_Affinity_ev	0.424
PM7_Ionization_Energy_ev	9.372
PM7_Energy_Gap_ev	8.948
PM7_Global_Hardness_ev	4.474
PM7_Global_Softness_ev	0.22351363433169424
PM7_Chemical_Potential_ev	-4.898
PM7_Electronigativity_ev	4.898
PM7_Back_Donation_Energy_ev	-1.1185
PM7_Electrophilicity_ev	2.6810911935628075
OPENEYE_Name	(~{E})-3-hydroxy-2-phenyl-prop-2-enal
SMILES	c1ccc(cc1)C(=CO)C=O
Canonical_SMILES	O/C=C(c1ccccc1)/C=O
InChI	1/C9H8O2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-7,10H
InChI_3D	1S/C9H8O2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-7,10H/b9-6-
AuxInfo	1/0/N:1,2,3,4,5,7,8,6,9,10,11/E:(2,3)(4,5)/rA:19nCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6w7s8;s7;d8;s1;s2;s3;s4;s5;s7;s8;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;-.866,3.5104,0;0,3.0104,0;.866,4.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,3.2604,0;-1.299,3.2604,0;1.299,4.7604,0;
Duplicates	ChEBI180552_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180552_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180552_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180552_t1.sdf