CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178480 (94617)

Formula C₉H₈O₂

MW 148.16

InChIKey BSDNZCQPDVTDET-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 4

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 1.48

logP 1.6043

PSA 37.3

MR 43.563

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.03321

PM7_Total_Energy_ev -1803.02773

PM7_Electronic_Energy_ev -8474.50638

PM7_Dipole_Debye 5.25304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.438

PM7_LUMO_Energy_ev -0.907

PM7_COSMO_Area_square_ang 186.3

PM7_COSMO_Volue_cubic_ang 182.3

PM7_Electron_Affinity_ev 0.907

PM7_Ionization_Energy_ev 9.438

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -5.1725

PM7_Electronigativity_ev 5.1725

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 3.136180547415309

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

SMILES c1ccc(c(c1)C=CC=O)O

Canonical_SMILES O=C/C=C/c1ccccc1O

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

InChI_3D 1S/C9H8O2/c10-7-3-5-8-4-1-2-6-9(8)11/h1-7,11H/b5-3+

AuxInfo 1/0/N:1,2,8,3,7,4,9,5,6,10,11/rA:19nCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;w7;s8;d9;s6;s1;s2;s3;s4;s7;s8;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;3.47,2.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1673,1.7489,0;1.3057,3.2514,0;2.6069,3.9976,0;-.433,3.2604,0;

Duplicates ChEBI178480

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178480.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178480.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178480.sdf

Formula	C₉H₈O₂
MW	148.16
InChIKey	BSDNZCQPDVTDET-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	4
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	1.48
logP	1.6043
PSA	37.3
MR	43.563
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.03321
PM7_Total_Energy_ev	-1803.02773
PM7_Electronic_Energy_ev	-8474.50638
PM7_Dipole_Debye	5.25304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.438
PM7_LUMO_Energy_ev	-0.907
PM7_COSMO_Area_square_ang	186.3
PM7_COSMO_Volue_cubic_ang	182.3
PM7_Electron_Affinity_ev	0.907
PM7_Ionization_Energy_ev	9.438
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-5.1725
PM7_Electronigativity_ev	5.1725
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	3.136180547415309
OPENEYE_Name	(~{E})-3-(2-hydroxyphenyl)prop-2-enal
SMILES	c1ccc(c(c1)C=CC=O)O
Canonical_SMILES	O=C/C=C/c1ccccc1O
InChI	1/C9H8O2/c10-7-3-5-8-4-1-2-6-9(8)11/h1-7,11H
InChI_3D	1S/C9H8O2/c10-7-3-5-8-4-1-2-6-9(8)11/h1-7,11H/b5-3+
AuxInfo	1/0/N:1,2,8,3,7,4,9,5,6,10,11/rA:19nCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;w7;s8;d9;s6;s1;s2;s3;s4;s7;s8;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;3.47,2.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1673,1.7489,0;1.3057,3.2514,0;2.6069,3.9976,0;-.433,3.2604,0;
Duplicates	ChEBI178480
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178480.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178480.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178480.sdf