CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192130 (105792)

Formula C₁₄H₂₀O₂

MW 220.31

InChIKey YHQAGFFHBSFEOC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.3482

PSA 40.46

MR 68.5598

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.48834

PM7_Total_Energy_ev -2580.28119

PM7_Electronic_Energy_ev -16337.8471

PM7_Dipole_Debye 2.61172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.211

PM7_LUMO_Energy_ev -0.016

PM7_COSMO_Area_square_ang 283.36

PM7_COSMO_Volue_cubic_ang 300.35

PM7_Electron_Affinity_ev 0.016

PM7_Ionization_Energy_ev 9.211

PM7_Energy_Gap_ev 9.195

PM7_Global_Hardness_ev 4.5975

PM7_Global_Softness_ev 0.21750951604132682

PM7_Chemical_Potential_ev -4.6135

PM7_Electronigativity_ev 4.6135

PM7_Back_Donation_Energy_ev -1.149375

PM7_Electrophilicity_ev 2.3147778412180533

OPENEYE_Name 3-[(~{Z})-2-(hydroxymethyl)hept-1-enyl]phenol

SMILES c1cc(cc(c1)O)C=C(CCCCC)CO

Canonical_SMILES CCCCC/C(=C/c1cccc(c1)O)/CO

InChI 1/C14H20O2/c1-2-3-4-6-13(11-15)9-12-7-5-8-14(16)10-12/h5,7-10,15-16H,2-4,6,11H2,1H3

InChI_3D 1S/C14H20O2/c1-2-3-4-6-13(11-15)9-12-7-5-8-14(16)10-12/h5,7-10,15-16H,2-4,6,11H2,1H3/b13-9-

AuxInfo 1/0/N:9,12,14,13,1,10,2,3,7,4,11,5,8,6,16,15/rA:36nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;;s8;s8;s9;s10;s12s13;s6;s11;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3818,-.3797,0;3.2485,.119,0;3.2558,5.119,0;3.25,1.119,0;4.1138,-.3822,0;3.2543,4.119,0;3.2514,2.119,0;3.2529,3.119,0;0,3.0104,0;4.9791,-.8835,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.381,-.8797,0;2.7558,5.1198,0;3.7558,5.1183,0;3.2565,5.619,0;2.75,1.1198,0;3.75,1.1183,0;4.3645,.0504,0;3.8632,-.8149,0;3.7543,4.1183,0;2.7543,4.1198,0;2.7514,2.1198,0;3.7514,2.1183,0;3.7529,3.1183,0;2.7529,3.1198,0;-.433,3.2604,0;5.4125,-.6341,0;

Duplicates ChEBI192130

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192130.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192130.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192130.sdf

Formula	C₁₄H₂₀O₂
MW	220.31
InChIKey	YHQAGFFHBSFEOC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.3482
PSA	40.46
MR	68.5598
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.48834
PM7_Total_Energy_ev	-2580.28119
PM7_Electronic_Energy_ev	-16337.8471
PM7_Dipole_Debye	2.61172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.211
PM7_LUMO_Energy_ev	-0.016
PM7_COSMO_Area_square_ang	283.36
PM7_COSMO_Volue_cubic_ang	300.35
PM7_Electron_Affinity_ev	0.016
PM7_Ionization_Energy_ev	9.211
PM7_Energy_Gap_ev	9.195
PM7_Global_Hardness_ev	4.5975
PM7_Global_Softness_ev	0.21750951604132682
PM7_Chemical_Potential_ev	-4.6135
PM7_Electronigativity_ev	4.6135
PM7_Back_Donation_Energy_ev	-1.149375
PM7_Electrophilicity_ev	2.3147778412180533
OPENEYE_Name	3-[(~{Z})-2-(hydroxymethyl)hept-1-enyl]phenol
SMILES	c1cc(cc(c1)O)C=C(CCCCC)CO
Canonical_SMILES	CCCCC/C(=C/c1cccc(c1)O)/CO
InChI	1/C14H20O2/c1-2-3-4-6-13(11-15)9-12-7-5-8-14(16)10-12/h5,7-10,15-16H,2-4,6,11H2,1H3
InChI_3D	1S/C14H20O2/c1-2-3-4-6-13(11-15)9-12-7-5-8-14(16)10-12/h5,7-10,15-16H,2-4,6,11H2,1H3/b13-9-
AuxInfo	1/0/N:9,12,14,13,1,10,2,3,7,4,11,5,8,6,16,15/rA:36nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;;s8;s8;s9;s10;s12s13;s6;s11;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3818,-.3797,0;3.2485,.119,0;3.2558,5.119,0;3.25,1.119,0;4.1138,-.3822,0;3.2543,4.119,0;3.2514,2.119,0;3.2529,3.119,0;0,3.0104,0;4.9791,-.8835,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.381,-.8797,0;2.7558,5.1198,0;3.7558,5.1183,0;3.2565,5.619,0;2.75,1.1198,0;3.75,1.1183,0;4.3645,.0504,0;3.8632,-.8149,0;3.7543,4.1183,0;2.7543,4.1198,0;2.7514,2.1198,0;3.7514,2.1183,0;3.7529,3.1183,0;2.7529,3.1198,0;-.433,3.2604,0;5.4125,-.6341,0;
Duplicates	ChEBI192130
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192130.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192130.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192130.sdf