CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180552_t0 (96363)

Formula C₉H₈O₂

MW 148.16

InChIKey PGTSKBVCLZBQFK-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 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 1.168

PSA 34.14

MR 41.422

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.67051

PM7_Total_Energy_ev -1802.96133

PM7_Electronic_Energy_ev -8705.00807

PM7_Dipole_Debye 3.39069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.837

PM7_LUMO_Energy_ev -0.211

PM7_COSMO_Area_square_ang 181.75

PM7_COSMO_Volue_cubic_ang 184.6

PM7_Electron_Affinity_ev 0.211

PM7_Ionization_Energy_ev 9.837

PM7_Energy_Gap_ev 9.626

PM7_Global_Hardness_ev 4.813

PM7_Global_Softness_ev 0.2077706212341575

PM7_Chemical_Potential_ev -5.024

PM7_Electronigativity_ev 5.024

PM7_Back_Donation_Energy_ev -1.20325

PM7_Electrophilicity_ev 2.622125077913983

OPENEYE_Name 2-phenylpropanedial

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

Canonical_SMILES O=CC(c1ccccc1)C=O

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

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

AuxInfo 1/0/N:1,2,3,4,5,7,8,6,9,10,11/E:(2,3)(4,5)(6,7)(10,11)/rA:19nCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7s8;d7;d8;s1;s2;s3;s4;s5;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.7604,0;1,3.7604,0;0,3.7604,0;-.866,5.2604,0;1.5,4.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,5.0104,0;1.25,3.3274,0;-.5,3.7604,0;

Duplicates ChEBI180552_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180552_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180552_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180552_t0.sdf

Formula	C₉H₈O₂
MW	148.16
InChIKey	PGTSKBVCLZBQFK-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	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	1.168
PSA	34.14
MR	41.422
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.67051
PM7_Total_Energy_ev	-1802.96133
PM7_Electronic_Energy_ev	-8705.00807
PM7_Dipole_Debye	3.39069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.837
PM7_LUMO_Energy_ev	-0.211
PM7_COSMO_Area_square_ang	181.75
PM7_COSMO_Volue_cubic_ang	184.6
PM7_Electron_Affinity_ev	0.211
PM7_Ionization_Energy_ev	9.837
PM7_Energy_Gap_ev	9.626
PM7_Global_Hardness_ev	4.813
PM7_Global_Softness_ev	0.2077706212341575
PM7_Chemical_Potential_ev	-5.024
PM7_Electronigativity_ev	5.024
PM7_Back_Donation_Energy_ev	-1.20325
PM7_Electrophilicity_ev	2.622125077913983
OPENEYE_Name	2-phenylpropanedial
SMILES	c1ccc(cc1)C(C=O)C=O
Canonical_SMILES	O=CC(c1ccccc1)C=O
InChI	1/C9H8O2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-7,9H
InChI_3D	1S/C9H8O2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-7,9H
AuxInfo	1/0/N:1,2,3,4,5,7,8,6,9,10,11/E:(2,3)(4,5)(6,7)(10,11)/rA:19nCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7s8;d7;d8;s1;s2;s3;s4;s5;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.7604,0;1,3.7604,0;0,3.7604,0;-.866,5.2604,0;1.5,4.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,5.0104,0;1.25,3.3274,0;-.5,3.7604,0;
Duplicates	ChEBI180552_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180552_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180552_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180552_t0.sdf