CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14175 (11841)

Formula C₁₄H₁₈O

MW 202.3

InChIKey HMKKIXGYKWDQSV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 5

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 4.26

logP 3.8492

PSA 17.07

MR 65.575

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.95346

PM7_Total_Energy_ev -2257.51556

PM7_Electronic_Energy_ev -13959.50714

PM7_Dipole_Debye 2.90938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.796

PM7_LUMO_Energy_ev -0.398

PM7_COSMO_Area_square_ang 267.98

PM7_COSMO_Volue_cubic_ang 282.97

PM7_Electron_Affinity_ev 0.398

PM7_Ionization_Energy_ev 9.796

PM7_Energy_Gap_ev 9.398

PM7_Global_Hardness_ev 4.699

PM7_Global_Softness_ev 0.21281123643328367

PM7_Chemical_Potential_ev -5.097

PM7_Electronigativity_ev 5.097

PM7_Back_Donation_Energy_ev -1.17475

PM7_Electrophilicity_ev 2.764355075547989

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

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

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

InChI 1/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3

InChI_3D 1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11-

AuxInfo 1/0/N:10,12,14,1,13,2,3,4,5,11,7,8,6,9,15/E:(6,7)(8,9)/rA:33nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;w7s8;;s9;s10;s11;s12s13;d8;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-1.7321,3.7604,0;-.866,4.2604,0;3.134,5.2604,0;-.866,5.2604,0;2.134,5.2604,0;.134,5.2604,0;1.134,5.2604,0;-2.5981,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,4.0104,0;-1.7321,3.2604,0;3.134,5.7604,0;3.134,4.7604,0;3.634,5.2604,0;-1.366,5.2604,0;-.866,5.7604,0;2.134,4.7604,0;2.134,5.7604,0;.134,5.7604,0;.134,4.7604,0;1.134,4.7604,0;1.134,5.7604,0;

Duplicates DB14175

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14175.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14175.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14175.sdf

Formula	C₁₄H₁₈O
MW	202.3
InChIKey	HMKKIXGYKWDQSV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	5
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	4.26
logP	3.8492
PSA	17.07
MR	65.575
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.95346
PM7_Total_Energy_ev	-2257.51556
PM7_Electronic_Energy_ev	-13959.50714
PM7_Dipole_Debye	2.90938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.796
PM7_LUMO_Energy_ev	-0.398
PM7_COSMO_Area_square_ang	267.98
PM7_COSMO_Volue_cubic_ang	282.97
PM7_Electron_Affinity_ev	0.398
PM7_Ionization_Energy_ev	9.796
PM7_Energy_Gap_ev	9.398
PM7_Global_Hardness_ev	4.699
PM7_Global_Softness_ev	0.21281123643328367
PM7_Chemical_Potential_ev	-5.097
PM7_Electronigativity_ev	5.097
PM7_Back_Donation_Energy_ev	-1.17475
PM7_Electrophilicity_ev	2.764355075547989
OPENEYE_Name	(2~{Z})-2-benzylideneheptanal
SMILES	c1ccc(cc1)C=C(C=O)CCCCC
Canonical_SMILES	CCCCC/C(=C/c1ccccc1)/C=O
InChI	1/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3
InChI_3D	1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11-
AuxInfo	1/0/N:10,12,14,1,13,2,3,4,5,11,7,8,6,9,15/E:(6,7)(8,9)/rA:33nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;w7s8;;s9;s10;s11;s12s13;d8;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-1.7321,3.7604,0;-.866,4.2604,0;3.134,5.2604,0;-.866,5.2604,0;2.134,5.2604,0;.134,5.2604,0;1.134,5.2604,0;-2.5981,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,4.0104,0;-1.7321,3.2604,0;3.134,5.7604,0;3.134,4.7604,0;3.634,5.2604,0;-1.366,5.2604,0;-.866,5.7604,0;2.134,4.7604,0;2.134,5.7604,0;.134,5.7604,0;.134,4.7604,0;1.134,4.7604,0;1.134,5.7604,0;
Duplicates	DB14175
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14175.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14175.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14175.sdf