CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179497 (95476)

Formula C₁₄H₂₆O

MW 210.36

InChIKey RZJXLULHYCLGII-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 10

Chiral_Centers 1

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 4.26

logP 4.0657

PSA 20.23

MR 67.9858

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.19913

PM7_Total_Energy_ev -2366.57064

PM7_Electronic_Energy_ev -15157.63749

PM7_Dipole_Debye 1.57916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.554

PM7_LUMO_Energy_ev 1.189

PM7_COSMO_Area_square_ang 301.68

PM7_COSMO_Volue_cubic_ang 310.49

PM7_Electron_Affinity_ev -1.189

PM7_Ionization_Energy_ev 9.554

PM7_Energy_Gap_ev 10.743

PM7_Global_Hardness_ev 5.3715

PM7_Global_Softness_ev 0.18616773713115517

PM7_Chemical_Potential_ev -4.1825

PM7_Electronigativity_ev 4.1825

PM7_Back_Donation_Energy_ev -1.342875

PM7_Electrophilicity_ev 1.628344619752397

OPENEYE_Name 9-[(1~{S})-cyclopent-2-en-1-yl]nonan-1-ol

SMILES C1=CC(CC1)CCCCCCCCCO

Canonical_SMILES OCCCCCCCCC[C@@H]1C=CCC1

InChI 1/C14H26O/c15-13-9-5-3-1-2-4-6-10-14-11-7-8-12-14/h7,11,14-15H,1-6,8-10,12-13H2

InChI_3D 1S/C14H26O/c15-13-9-5-3-1-2-4-6-10-14-11-7-8-12-14/h7,11,14-15H,1-6,8-10,12-13H2/t14-/m1/s1

AuxInfo 1/0/N:10,9,11,8,12,7,1,3,13,6,2,4,14,5,15/rA:41cCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.9071,.2411,0;-3.8209,-.165,0;-4.7347,-.5712,0;-5.6485,-.9774,0;-6.5623,-1.3835,0;-7.4761,-1.7897,0;-8.3899,-2.1959,0;-9.3037,-2.602,0;-10.2175,-3.0082,0;-11.1313,-3.4143,0;.2934,-.4048,0;-1.2958,-.4041,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-2.704,-.2158,0;-3.1101,.698,0;-3.6178,-.6219,0;-4.0239,.2919,0;-4.5316,-1.0281,0;-4.9377,-.1143,0;-5.4454,-1.4343,0;-5.8515,-.5205,0;-6.3592,-1.8404,0;-6.7653,-.9266,0;-7.273,-2.2466,0;-7.6791,-1.3328,0;-8.1868,-2.6528,0;-8.5929,-1.739,0;-9.1006,-3.0589,0;-9.5067,-2.1451,0;-10.0144,-3.4651,0;-10.4205,-2.5513,0;-11.1838,-3.9116,0;

Duplicates ChEBI179497;ChEBI179498

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179497.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179497.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179497.sdf

Formula	C₁₄H₂₆O
MW	210.36
InChIKey	RZJXLULHYCLGII-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	10
Chiral_Centers	1
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	4.26
logP	4.0657
PSA	20.23
MR	67.9858
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.19913
PM7_Total_Energy_ev	-2366.57064
PM7_Electronic_Energy_ev	-15157.63749
PM7_Dipole_Debye	1.57916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.554
PM7_LUMO_Energy_ev	1.189
PM7_COSMO_Area_square_ang	301.68
PM7_COSMO_Volue_cubic_ang	310.49
PM7_Electron_Affinity_ev	-1.189
PM7_Ionization_Energy_ev	9.554
PM7_Energy_Gap_ev	10.743
PM7_Global_Hardness_ev	5.3715
PM7_Global_Softness_ev	0.18616773713115517
PM7_Chemical_Potential_ev	-4.1825
PM7_Electronigativity_ev	4.1825
PM7_Back_Donation_Energy_ev	-1.342875
PM7_Electrophilicity_ev	1.628344619752397
OPENEYE_Name	9-[(1~{S})-cyclopent-2-en-1-yl]nonan-1-ol
SMILES	C1=CC(CC1)CCCCCCCCCO
Canonical_SMILES	OCCCCCCCCC[C@@H]1C=CCC1
InChI	1/C14H26O/c15-13-9-5-3-1-2-4-6-10-14-11-7-8-12-14/h7,11,14-15H,1-6,8-10,12-13H2
InChI_3D	1S/C14H26O/c15-13-9-5-3-1-2-4-6-10-14-11-7-8-12-14/h7,11,14-15H,1-6,8-10,12-13H2/t14-/m1/s1
AuxInfo	1/0/N:10,9,11,8,12,7,1,3,13,6,2,4,14,5,15/rA:41cCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.9071,.2411,0;-3.8209,-.165,0;-4.7347,-.5712,0;-5.6485,-.9774,0;-6.5623,-1.3835,0;-7.4761,-1.7897,0;-8.3899,-2.1959,0;-9.3037,-2.602,0;-10.2175,-3.0082,0;-11.1313,-3.4143,0;.2934,-.4048,0;-1.2958,-.4041,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-2.704,-.2158,0;-3.1101,.698,0;-3.6178,-.6219,0;-4.0239,.2919,0;-4.5316,-1.0281,0;-4.9377,-.1143,0;-5.4454,-1.4343,0;-5.8515,-.5205,0;-6.3592,-1.8404,0;-6.7653,-.9266,0;-7.273,-2.2466,0;-7.6791,-1.3328,0;-8.1868,-2.6528,0;-8.5929,-1.739,0;-9.1006,-3.0589,0;-9.5067,-2.1451,0;-10.0144,-3.4651,0;-10.4205,-2.5513,0;-11.1838,-3.9116,0;
Duplicates	ChEBI179497;ChEBI179498
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179497.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179497.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179497.sdf