CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179489 (95472)

Formula C₁₄H₂₆O

MW 210.36

InChIKey IJRPUVULRFPWGC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 11

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 4.2318

PSA 20.23

MR 69.6258

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.61749

PM7_Total_Energy_ev -2366.19473

PM7_Electronic_Energy_ev -14764.64665

PM7_Dipole_Debye 2.06946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev 0.245

PM7_COSMO_Area_square_ang 316.1

PM7_COSMO_Volue_cubic_ang 317.94

PM7_Electron_Affinity_ev -0.245

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 9.188

PM7_Global_Hardness_ev 4.594

PM7_Global_Softness_ev 0.21767522855899

PM7_Chemical_Potential_ev -4.349

PM7_Electronigativity_ev 4.349

PM7_Back_Donation_Energy_ev -1.1485

PM7_Electrophilicity_ev 2.058532977797127

OPENEYE_Name (8~{Z},10~{E})-tetradeca-8,10-dien-1-ol

SMILES C(=CCCC)C=CCCCCCCCO

Canonical_SMILES CCC/C=C/C=CCCCCCCCO

InChI 1/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h4-7,15H,2-3,8-14H2,1H3

InChI_3D 1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h4-7,15H,2-3,8-14H2,1H3/b5-4+,7-6-

AuxInfo 1/0/N:5,8,6,3,1,2,4,7,9,10,11,12,13,14,15/rA:41nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s3;s4;s5s6;s7;s9;s10;s11;s12;s13;s14;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-3.5,.866,0;-1.5,.866,0;-.5,-2.5981,0;-2.5,.866,0;-1,-3.4641,0;-1.5,-4.3301,0;-2,-5.1962,0;-2.5,-6.0622,0;-3,-6.9282,0;-3.5,-7.7942,0;-4,-8.6603,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-3.5,.366,0;-4,.866,0;-3.5,1.366,0;-1.5,1.366,0;-1.5,.366,0;-.067,-2.8481,0;-.933,-2.3481,0;-2.5,.366,0;-2.5,1.366,0;-.567,-3.7141,0;-1.433,-3.2141,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-1.567,-5.4462,0;-2.433,-4.9462,0;-2.067,-6.3122,0;-2.933,-5.8122,0;-2.567,-7.1782,0;-3.433,-6.6782,0;-3.067,-8.0442,0;-3.933,-7.5442,0;-3.75,-9.0933,0;

Duplicates ChEBI179489;ChEBI179495

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179489.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179489.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179489.sdf

Formula	C₁₄H₂₆O
MW	210.36
InChIKey	IJRPUVULRFPWGC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	11
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	4.2318
PSA	20.23
MR	69.6258
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.61749
PM7_Total_Energy_ev	-2366.19473
PM7_Electronic_Energy_ev	-14764.64665
PM7_Dipole_Debye	2.06946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	0.245
PM7_COSMO_Area_square_ang	316.1
PM7_COSMO_Volue_cubic_ang	317.94
PM7_Electron_Affinity_ev	-0.245
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	9.188
PM7_Global_Hardness_ev	4.594
PM7_Global_Softness_ev	0.21767522855899
PM7_Chemical_Potential_ev	-4.349
PM7_Electronigativity_ev	4.349
PM7_Back_Donation_Energy_ev	-1.1485
PM7_Electrophilicity_ev	2.058532977797127
OPENEYE_Name	(8~{Z},10~{E})-tetradeca-8,10-dien-1-ol
SMILES	C(=CCCC)C=CCCCCCCCO
Canonical_SMILES	CCC/C=C/C=CCCCCCCCO
InChI	1/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h4-7,15H,2-3,8-14H2,1H3
InChI_3D	1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h4-7,15H,2-3,8-14H2,1H3/b5-4+,7-6-
AuxInfo	1/0/N:5,8,6,3,1,2,4,7,9,10,11,12,13,14,15/rA:41nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s3;s4;s5s6;s7;s9;s10;s11;s12;s13;s14;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-3.5,.866,0;-1.5,.866,0;-.5,-2.5981,0;-2.5,.866,0;-1,-3.4641,0;-1.5,-4.3301,0;-2,-5.1962,0;-2.5,-6.0622,0;-3,-6.9282,0;-3.5,-7.7942,0;-4,-8.6603,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-3.5,.366,0;-4,.866,0;-3.5,1.366,0;-1.5,1.366,0;-1.5,.366,0;-.067,-2.8481,0;-.933,-2.3481,0;-2.5,.366,0;-2.5,1.366,0;-.567,-3.7141,0;-1.433,-3.2141,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-1.567,-5.4462,0;-2.433,-4.9462,0;-2.067,-6.3122,0;-2.933,-5.8122,0;-2.567,-7.1782,0;-3.433,-6.6782,0;-3.067,-8.0442,0;-3.933,-7.5442,0;-3.75,-9.0933,0;
Duplicates	ChEBI179489;ChEBI179495
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179489.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179489.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179489.sdf