CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188251_s0 (102601)

Formula C₁₅H₃₀O

MW 226.4

InChIKey BWVGGQJBXODGKI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 1

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 1

XLogP3 0

XLogP 5.84

logP 5.1324

PSA 17.07

MR 74.419

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.67258

PM7_Total_Energy_ev -2544.54672

PM7_Electronic_Energy_ev -18165.5582

PM7_Dipole_Debye 2.92613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.758

PM7_LUMO_Energy_ev 0.95

PM7_COSMO_Area_square_ang 326.86

PM7_COSMO_Volue_cubic_ang 348.23

PM7_Electron_Affinity_ev -0.95

PM7_Ionization_Energy_ev 9.758

PM7_Energy_Gap_ev 10.708

PM7_Global_Hardness_ev 5.354

PM7_Global_Softness_ev 0.1867762420620097

PM7_Chemical_Potential_ev -4.404

PM7_Electronigativity_ev 4.404

PM7_Back_Donation_Energy_ev -1.3385

PM7_Electrophilicity_ev 1.811282779230482

OPENEYE_Name (7~{R})-7-ethyltridecan-6-one

SMILES C(=O)(CCCCC)C(CC)CCCCCC

Canonical_SMILES CCCCCC[C@H](C(=O)CCCCC)CC

InChI 1/C15H30O/c1-4-7-9-11-12-14(6-3)15(16)13-10-8-5-2/h14H,4-13H2,1-3H3

InChI_3D 1S/C15H30O/c1-4-7-9-11-12-14(6-3)15(16)13-10-8-5-2/h14H,4-13H2,1-3H3/t14-/m1/s1

AuxInfo 1/0/N:3,2,4,7,6,8,11,10,12,9,13,14,5,15,1,16/rA:46cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6s9;s7;s11;s12;s13;s1s8s14;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-2.5,-4.3301,0;-5.6962,-2.134,0;1.2321,1.866,0;-.5,-.866,0;-2,-3.4641,0;-4.8301,-1.634,0;.366,1.366,0;-1,-1.7321,0;-1.5,-2.5981,0;-3.9641,-1.134,0;-3.0981,-.634,0;-2.2321,-.134,0;-1.366,.366,0;-.5,.866,0;1,0,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-5.4462,-2.567,0;-5.9462,-1.701,0;-6.1292,-2.384,0;.9821,2.299,0;1.4821,1.433,0;1.6651,2.116,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-5.0801,-1.201,0;-4.5801,-2.067,0;.616,.933,0;.116,1.799,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-4.2141,-.701,0;-3.7141,-1.567,0;-3.3481,-.201,0;-2.8481,-1.067,0;-1.9821,-.567,0;-2.4821,.299,0;-1.116,-.067,0;-1.616,.799,0;-.75,1.299,0;

Duplicates ChEBI188251_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188251_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188251_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188251_s0.sdf

Formula	C₁₅H₃₀O
MW	226.4
InChIKey	BWVGGQJBXODGKI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	1
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	1
XLogP3	0
XLogP	5.84
logP	5.1324
PSA	17.07
MR	74.419
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.67258
PM7_Total_Energy_ev	-2544.54672
PM7_Electronic_Energy_ev	-18165.5582
PM7_Dipole_Debye	2.92613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.758
PM7_LUMO_Energy_ev	0.95
PM7_COSMO_Area_square_ang	326.86
PM7_COSMO_Volue_cubic_ang	348.23
PM7_Electron_Affinity_ev	-0.95
PM7_Ionization_Energy_ev	9.758
PM7_Energy_Gap_ev	10.708
PM7_Global_Hardness_ev	5.354
PM7_Global_Softness_ev	0.1867762420620097
PM7_Chemical_Potential_ev	-4.404
PM7_Electronigativity_ev	4.404
PM7_Back_Donation_Energy_ev	-1.3385
PM7_Electrophilicity_ev	1.811282779230482
OPENEYE_Name	(7~{R})-7-ethyltridecan-6-one
SMILES	C(=O)(CCCCC)C(CC)CCCCCC
Canonical_SMILES	CCCCCC[C@H](C(=O)CCCCC)CC
InChI	1/C15H30O/c1-4-7-9-11-12-14(6-3)15(16)13-10-8-5-2/h14H,4-13H2,1-3H3
InChI_3D	1S/C15H30O/c1-4-7-9-11-12-14(6-3)15(16)13-10-8-5-2/h14H,4-13H2,1-3H3/t14-/m1/s1
AuxInfo	1/0/N:3,2,4,7,6,8,11,10,12,9,13,14,5,15,1,16/rA:46cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6s9;s7;s11;s12;s13;s1s8s14;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-2.5,-4.3301,0;-5.6962,-2.134,0;1.2321,1.866,0;-.5,-.866,0;-2,-3.4641,0;-4.8301,-1.634,0;.366,1.366,0;-1,-1.7321,0;-1.5,-2.5981,0;-3.9641,-1.134,0;-3.0981,-.634,0;-2.2321,-.134,0;-1.366,.366,0;-.5,.866,0;1,0,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-5.4462,-2.567,0;-5.9462,-1.701,0;-6.1292,-2.384,0;.9821,2.299,0;1.4821,1.433,0;1.6651,2.116,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-5.0801,-1.201,0;-4.5801,-2.067,0;.616,.933,0;.116,1.799,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-4.2141,-.701,0;-3.7141,-1.567,0;-3.3481,-.201,0;-2.8481,-1.067,0;-1.9821,-.567,0;-2.4821,.299,0;-1.116,-.067,0;-1.616,.799,0;-.75,1.299,0;
Duplicates	ChEBI188251_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188251_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188251_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188251_s0.sdf