CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180713 (96503)

Formula C₁₀H₁₀O₂

MW 162.19

InChIKey KKVZAVRSVHUSPL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 1.9073

PSA 26.3

MR 48.032

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.64724

PM7_Total_Energy_ev -1952.52256

PM7_Electronic_Energy_ev -9915.64359

PM7_Dipole_Debye 5.53049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev -0.746

PM7_COSMO_Area_square_ang 205.76

PM7_COSMO_Volue_cubic_ang 203.91

PM7_Electron_Affinity_ev 0.746

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 8.456

PM7_Global_Hardness_ev 4.228

PM7_Global_Softness_ev 0.23651844843897823

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -1.057

PM7_Electrophilicity_ev 2.9258131504257334

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

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

Canonical_SMILES O=C/C=C/c1ccccc1OC

InChI 1/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3

InChI_3D 1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+

AuxInfo 1/0/N:10,1,2,8,3,7,4,9,5,6,11,12/rA:22nCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;w7;s8;;d9;s6s10;s1;s2;s3;s4;s7;s8;s9;s10;s10;s10;/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;-.866,3.5104,0;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;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;

Duplicates ChEBI180713

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180713.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180713.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180713.sdf

Formula	C₁₀H₁₀O₂
MW	162.19
InChIKey	KKVZAVRSVHUSPL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	1.9073
PSA	26.3
MR	48.032
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.64724
PM7_Total_Energy_ev	-1952.52256
PM7_Electronic_Energy_ev	-9915.64359
PM7_Dipole_Debye	5.53049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	-0.746
PM7_COSMO_Area_square_ang	205.76
PM7_COSMO_Volue_cubic_ang	203.91
PM7_Electron_Affinity_ev	0.746
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	8.456
PM7_Global_Hardness_ev	4.228
PM7_Global_Softness_ev	0.23651844843897823
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-1.057
PM7_Electrophilicity_ev	2.9258131504257334
OPENEYE_Name	(~{E})-3-(2-methoxyphenyl)prop-2-enal
SMILES	c1ccc(c(c1)C=CC=O)OC
Canonical_SMILES	O=C/C=C/c1ccccc1OC
InChI	1/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3
InChI_3D	1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
AuxInfo	1/0/N:10,1,2,8,3,7,4,9,5,6,11,12/rA:22nCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;w7;s8;;d9;s6s10;s1;s2;s3;s4;s7;s8;s9;s10;s10;s10;/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;-.866,3.5104,0;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;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;
Duplicates	ChEBI180713
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180713.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180713.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180713.sdf