CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184315 (99053)

Formula C₁₀H₁₆O

MW 152.24

InChIKey MZLGFRRNMCCNBB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 11

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 2.16

logP 2.878

PSA 17.07

MR 49.436

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.95531

PM7_Total_Energy_ev -1738.88034

PM7_Electronic_Energy_ev -9198.75359

PM7_Dipole_Debye 3.08408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.645

PM7_LUMO_Energy_ev 0.582

PM7_COSMO_Area_square_ang 224.36

PM7_COSMO_Volue_cubic_ang 226.14

PM7_Electron_Affinity_ev -0.582

PM7_Ionization_Energy_ev 9.645

PM7_Energy_Gap_ev 10.227

PM7_Global_Hardness_ev 5.1135

PM7_Global_Softness_ev 0.1955607705094358

PM7_Chemical_Potential_ev -4.5315

PM7_Electronigativity_ev 4.5315

PM7_Back_Donation_Energy_ev -1.278375

PM7_Electrophilicity_ev 2.007870563215019

OPENEYE_Name (4~{Z},7~{Z})-deca-4,7-dienal

SMILES C(=CCC)CC=CCCC=O

Canonical_SMILES CC/C=C/C/C=CCCC=O

InChI 1/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,6-7,10H,2,5,8-9H2,1H3

InChI_3D 1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,6-7,10H,2,5,8-9H2,1H3/b4-3-,7-6-

AuxInfo 1/0/N:6,8,3,1,7,2,4,9,10,5,11/rA:27nCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3s6;s4;s5s9;d5;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2,5.1962,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1.5,4.3301,0;-1.5,6.0622,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-2.5,5.1962,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,3.2141,0;-.567,3.7141,0;-1.067,4.5801,0;-1.933,4.0801,0;

Duplicates ChEBI184315

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184315.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184315.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184315.sdf

Formula	C₁₀H₁₆O
MW	152.24
InChIKey	MZLGFRRNMCCNBB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	11
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	2.16
logP	2.878
PSA	17.07
MR	49.436
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.95531
PM7_Total_Energy_ev	-1738.88034
PM7_Electronic_Energy_ev	-9198.75359
PM7_Dipole_Debye	3.08408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.645
PM7_LUMO_Energy_ev	0.582
PM7_COSMO_Area_square_ang	224.36
PM7_COSMO_Volue_cubic_ang	226.14
PM7_Electron_Affinity_ev	-0.582
PM7_Ionization_Energy_ev	9.645
PM7_Energy_Gap_ev	10.227
PM7_Global_Hardness_ev	5.1135
PM7_Global_Softness_ev	0.1955607705094358
PM7_Chemical_Potential_ev	-4.5315
PM7_Electronigativity_ev	4.5315
PM7_Back_Donation_Energy_ev	-1.278375
PM7_Electrophilicity_ev	2.007870563215019
OPENEYE_Name	(4~{Z},7~{Z})-deca-4,7-dienal
SMILES	C(=CCC)CC=CCCC=O
Canonical_SMILES	CC/C=C/C/C=CCCC=O
InChI	1/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,6-7,10H,2,5,8-9H2,1H3
InChI_3D	1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,6-7,10H,2,5,8-9H2,1H3/b4-3-,7-6-
AuxInfo	1/0/N:6,8,3,1,7,2,4,9,10,5,11/rA:27nCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3s6;s4;s5s9;d5;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2,5.1962,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1.5,4.3301,0;-1.5,6.0622,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-2.5,5.1962,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,3.2141,0;-.567,3.7141,0;-1.067,4.5801,0;-1.933,4.0801,0;
Duplicates	ChEBI184315
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184315.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184315.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184315.sdf