CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15618 (12543)

Formula C₁₀H₁₄O

MW 150.22

InChIKey YYXSUQQUWMLOOB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 8

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 2.51

logP 2.654

PSA 17.07

MR 48.962

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.69559

PM7_Total_Energy_ev -1711.57171

PM7_Electronic_Energy_ev -8738.97095

PM7_Dipole_Debye 3.12342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev -0.419

PM7_COSMO_Area_square_ang 223.75

PM7_COSMO_Volue_cubic_ang 220.24

PM7_Electron_Affinity_ev 0.419

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 8.464

PM7_Global_Hardness_ev 4.232

PM7_Global_Softness_ev 0.23629489603024575

PM7_Chemical_Potential_ev -4.651

PM7_Electronigativity_ev 4.651

PM7_Back_Donation_Energy_ev -1.058

PM7_Electrophilicity_ev 2.555742084120983

OPENEYE_Name (5~{Z},7~{E})-deca-5,7,9-trien-2-one

SMILES C=CC=CC=CCCC(=O)C

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

InChI 1/C10H14O/c1-3-4-5-6-7-8-9-10(2)11/h3-7H,1,8-9H2,2H3

InChI_3D 1S/C10H14O/c1-3-4-5-6-7-8-9-10(2)11/h3-7H,1,8-9H2,2H3/b5-4+,7-6-

AuxInfo 1/0/N:1,8,2,3,4,5,6,9,10,7,11/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s2;w3;s4;w5;;s7;s6;s7s9;d7;s1;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;3,1.7321,0;4,1.7321,0;5.5,4.3301,0;6.5,4.3301,0;4.5,2.5981,0;5,3.4641,0;5,5.1962,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;2.75,.433,0;2.75,2.1651,0;4.25,1.299,0;6.5,4.8301,0;6.5,3.8301,0;7,4.3301,0;4.067,2.8481,0;4.933,2.3481,0;5.433,3.2141,0;4.567,3.7141,0;

Duplicates DB15618;DB15619

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15618.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15618.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15618.sdf

Formula	C₁₀H₁₄O
MW	150.22
InChIKey	YYXSUQQUWMLOOB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	8
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	2.51
logP	2.654
PSA	17.07
MR	48.962
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.69559
PM7_Total_Energy_ev	-1711.57171
PM7_Electronic_Energy_ev	-8738.97095
PM7_Dipole_Debye	3.12342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	-0.419
PM7_COSMO_Area_square_ang	223.75
PM7_COSMO_Volue_cubic_ang	220.24
PM7_Electron_Affinity_ev	0.419
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	8.464
PM7_Global_Hardness_ev	4.232
PM7_Global_Softness_ev	0.23629489603024575
PM7_Chemical_Potential_ev	-4.651
PM7_Electronigativity_ev	4.651
PM7_Back_Donation_Energy_ev	-1.058
PM7_Electrophilicity_ev	2.555742084120983
OPENEYE_Name	(5~{Z},7~{E})-deca-5,7,9-trien-2-one
SMILES	C=CC=CC=CCCC(=O)C
Canonical_SMILES	C=C/C=C/C=CCCC(=O)C
InChI	1/C10H14O/c1-3-4-5-6-7-8-9-10(2)11/h3-7H,1,8-9H2,2H3
InChI_3D	1S/C10H14O/c1-3-4-5-6-7-8-9-10(2)11/h3-7H,1,8-9H2,2H3/b5-4+,7-6-
AuxInfo	1/0/N:1,8,2,3,4,5,6,9,10,7,11/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s2;w3;s4;w5;;s7;s6;s7s9;d7;s1;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;3,1.7321,0;4,1.7321,0;5.5,4.3301,0;6.5,4.3301,0;4.5,2.5981,0;5,3.4641,0;5,5.1962,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;2.75,.433,0;2.75,2.1651,0;4.25,1.299,0;6.5,4.8301,0;6.5,3.8301,0;7,4.3301,0;4.067,2.8481,0;4.933,2.3481,0;5.433,3.2141,0;4.567,3.7141,0;
Duplicates	DB15618;DB15619
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15618.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15618.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15618.sdf