CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192925 (106418)

Formula C₁₃H₁₆O

MW 188.27

InChIKey GFBCBQNBXRPRQD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 4

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 3.77

logP 3.4591

PSA 17.07

MR 60.768

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.9878

PM7_Total_Energy_ev -2107.55696

PM7_Electronic_Energy_ev -12569.57395

PM7_Dipole_Debye 2.92335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.795

PM7_LUMO_Energy_ev -0.396

PM7_COSMO_Area_square_ang 248.21

PM7_COSMO_Volue_cubic_ang 261.32

PM7_Electron_Affinity_ev 0.396

PM7_Ionization_Energy_ev 9.795

PM7_Energy_Gap_ev 9.399

PM7_Global_Hardness_ev 4.6995

PM7_Global_Softness_ev 0.21278859453133311

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -1.174875

PM7_Electrophilicity_ev 2.7624343281200128

OPENEYE_Name (2~{Z})-2-benzylidenehexanal

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

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

InChI 1/C13H16O/c1-2-3-7-13(11-14)10-12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3

InChI_3D 1S/C13H16O/c1-2-3-7-13(11-14)10-12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3/b13-10-

AuxInfo 1/0/N:10,12,13,1,2,3,11,4,5,7,8,6,9,14/E:(5,6)(8,9)/rA:30nCCCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;w7s8;;s9;s10;s11s12;d8;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;1.7321,3.0104,0;.866,3.5104,0;.866,7.5104,0;.866,4.5104,0;.866,6.5104,0;.866,5.5104,0;2.5981,3.5104,0;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;1.7321,2.5104,0;1.366,7.5104,0;.366,7.5104,0;.866,8.0104,0;1.366,4.5104,0;.366,4.5104,0;.366,6.5104,0;1.366,6.5104,0;1.366,5.5104,0;.366,5.5104,0;

Duplicates ChEBI192925

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192925.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192925.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192925.sdf

Formula	C₁₃H₁₆O
MW	188.27
InChIKey	GFBCBQNBXRPRQD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	4
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	3.77
logP	3.4591
PSA	17.07
MR	60.768
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.9878
PM7_Total_Energy_ev	-2107.55696
PM7_Electronic_Energy_ev	-12569.57395
PM7_Dipole_Debye	2.92335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.795
PM7_LUMO_Energy_ev	-0.396
PM7_COSMO_Area_square_ang	248.21
PM7_COSMO_Volue_cubic_ang	261.32
PM7_Electron_Affinity_ev	0.396
PM7_Ionization_Energy_ev	9.795
PM7_Energy_Gap_ev	9.399
PM7_Global_Hardness_ev	4.6995
PM7_Global_Softness_ev	0.21278859453133311
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-1.174875
PM7_Electrophilicity_ev	2.7624343281200128
OPENEYE_Name	(2~{Z})-2-benzylidenehexanal
SMILES	c1ccc(cc1)C=C(C=O)CCCC
Canonical_SMILES	CCCC/C(=C/c1ccccc1)/C=O
InChI	1/C13H16O/c1-2-3-7-13(11-14)10-12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3
InChI_3D	1S/C13H16O/c1-2-3-7-13(11-14)10-12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3/b13-10-
AuxInfo	1/0/N:10,12,13,1,2,3,11,4,5,7,8,6,9,14/E:(5,6)(8,9)/rA:30nCCCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;w7s8;;s9;s10;s11s12;d8;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;1.7321,3.0104,0;.866,3.5104,0;.866,7.5104,0;.866,4.5104,0;.866,6.5104,0;.866,5.5104,0;2.5981,3.5104,0;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;1.7321,2.5104,0;1.366,7.5104,0;.366,7.5104,0;.866,8.0104,0;1.366,4.5104,0;.366,4.5104,0;.366,6.5104,0;1.366,6.5104,0;1.366,5.5104,0;.366,5.5104,0;
Duplicates	ChEBI192925
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192925.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192925.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192925.sdf