CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179623 (95583)

Formula C₁₉H₃₈O₂

MW 298.51

InChIKey BGBUNTANUVVMIQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 17

Unbranched_Chain 18

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.95

logP 6.4209

PSA 26.3

MR 94.732

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.07115

PM7_Total_Energy_ev -3439.87761

PM7_Electronic_Energy_ev -24209.16318

PM7_Dipole_Debye 2.21099

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.801

PM7_LUMO_Energy_ev 1.012

PM7_COSMO_Area_square_ang 433.25

PM7_COSMO_Volue_cubic_ang 445.79

PM7_Electron_Affinity_ev -1.012

PM7_Ionization_Energy_ev 10.801

PM7_Energy_Gap_ev 11.813

PM7_Global_Hardness_ev 5.9065

PM7_Global_Softness_ev 0.16930500296283754

PM7_Chemical_Potential_ev -4.8945

PM7_Electronigativity_ev 4.8945

PM7_Back_Donation_Energy_ev -1.476625

PM7_Electrophilicity_ev 2.027946351477186

OPENEYE_Name heptadecyl acetate

SMILES C(=O)(C)OCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCOC(=O)C

InChI 1/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h3-18H2,1-2H3

InChI_3D 1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h3-18H2,1-2H3

AuxInfo 1/0/N:3,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,1,20,21/rA:59nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;d1;s1s19;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.5,-.866,0;-17.5,.866,0;-16.5,.866,0;-15.5,.866,0;-14.5,.866,0;-13.5,.866,0;-12.5,.866,0;-11.5,.866,0;-10.5,.866,0;-9.5,.866,0;-8.5,.866,0;-7.5,.866,0;-6.5,.866,0;-5.5,.866,0;-4.5,.866,0;-3.5,.866,0;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-17.5,.366,0;-17.5,1.366,0;-18,.866,0;-16.5,1.366,0;-16.5,.366,0;-15.5,1.366,0;-15.5,.366,0;-14.5,1.366,0;-14.5,.366,0;-13.5,1.366,0;-13.5,.366,0;-12.5,1.366,0;-12.5,.366,0;-11.5,1.366,0;-11.5,.366,0;-10.5,1.366,0;-10.5,.366,0;-9.5,1.366,0;-9.5,.366,0;-8.5,.366,0;-8.5,1.366,0;-7.5,.366,0;-7.5,1.366,0;-6.5,.366,0;-6.5,1.366,0;-5.5,.366,0;-5.5,1.366,0;-4.5,.366,0;-4.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-2.5,.366,0;-2.5,1.366,0;-1.5,.366,0;-1.5,1.366,0;

Duplicates ChEBI179623

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179623.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179623.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179623.sdf

Formula	C₁₉H₃₈O₂
MW	298.51
InChIKey	BGBUNTANUVVMIQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	17
Unbranched_Chain	18
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.95
logP	6.4209
PSA	26.3
MR	94.732
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.07115
PM7_Total_Energy_ev	-3439.87761
PM7_Electronic_Energy_ev	-24209.16318
PM7_Dipole_Debye	2.21099
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.801
PM7_LUMO_Energy_ev	1.012
PM7_COSMO_Area_square_ang	433.25
PM7_COSMO_Volue_cubic_ang	445.79
PM7_Electron_Affinity_ev	-1.012
PM7_Ionization_Energy_ev	10.801
PM7_Energy_Gap_ev	11.813
PM7_Global_Hardness_ev	5.9065
PM7_Global_Softness_ev	0.16930500296283754
PM7_Chemical_Potential_ev	-4.8945
PM7_Electronigativity_ev	4.8945
PM7_Back_Donation_Energy_ev	-1.476625
PM7_Electrophilicity_ev	2.027946351477186
OPENEYE_Name	heptadecyl acetate
SMILES	C(=O)(C)OCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCOC(=O)C
InChI	1/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h3-18H2,1-2H3
InChI_3D	1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h3-18H2,1-2H3
AuxInfo	1/0/N:3,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,1,20,21/rA:59nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;d1;s1s19;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.5,-.866,0;-17.5,.866,0;-16.5,.866,0;-15.5,.866,0;-14.5,.866,0;-13.5,.866,0;-12.5,.866,0;-11.5,.866,0;-10.5,.866,0;-9.5,.866,0;-8.5,.866,0;-7.5,.866,0;-6.5,.866,0;-5.5,.866,0;-4.5,.866,0;-3.5,.866,0;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-17.5,.366,0;-17.5,1.366,0;-18,.866,0;-16.5,1.366,0;-16.5,.366,0;-15.5,1.366,0;-15.5,.366,0;-14.5,1.366,0;-14.5,.366,0;-13.5,1.366,0;-13.5,.366,0;-12.5,1.366,0;-12.5,.366,0;-11.5,1.366,0;-11.5,.366,0;-10.5,1.366,0;-10.5,.366,0;-9.5,1.366,0;-9.5,.366,0;-8.5,.366,0;-8.5,1.366,0;-7.5,.366,0;-7.5,1.366,0;-6.5,.366,0;-6.5,1.366,0;-5.5,.366,0;-5.5,1.366,0;-4.5,.366,0;-4.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-2.5,.366,0;-2.5,1.366,0;-1.5,.366,0;-1.5,1.366,0;
Duplicates	ChEBI179623
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179623.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179623.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179623.sdf