CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195337_s0 (108461)

Formula C₁₄H₂₀O₂

MW 220.31

InChIKey IHVRVKLVWUDWSF-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 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.1154

PSA 37.3

MR 66.4188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.66632

PM7_Total_Energy_ev -2580.13891

PM7_Electronic_Energy_ev -16989.16708

PM7_Dipole_Debye 2.37043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.69

PM7_LUMO_Energy_ev 0.045

PM7_COSMO_Area_square_ang 275.57

PM7_COSMO_Volue_cubic_ang 299.94

PM7_Electron_Affinity_ev -0.045

PM7_Ionization_Energy_ev 9.69

PM7_Energy_Gap_ev 9.735

PM7_Global_Hardness_ev 4.8675

PM7_Global_Softness_ev 0.2054442732408834

PM7_Chemical_Potential_ev -4.8225

PM7_Electronigativity_ev 4.8225

PM7_Back_Donation_Energy_ev -1.216875

PM7_Electrophilicity_ev 2.3889580123266563

OPENEYE_Name (2~{R})-2-[(~{S})-hydroxy(phenyl)methyl]heptanal

SMILES c1ccc(cc1)C(C(C=O)CCCCC)O

Canonical_SMILES CCCCC[C@H]([C@@H](c1ccccc1)O)C=O

InChI 1/C14H20O2/c1-2-3-5-10-13(11-15)14(16)12-8-6-4-7-9-12/h4,6-9,11,13-14,16H,2-3,5,10H2,1H3

InChI_3D 1S/C14H20O2/c1-2-3-5-10-13(11-15)14(16)12-8-6-4-7-9-12/h4,6-9,11,13-14,16H,2-3,5,10H2,1H3/t13-,14+/m0/s1

AuxInfo 1/0/N:8,9,10,1,11,2,3,4,5,12,7,6,14,13,15,16/E:(6,7)(8,9)/rA:36cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s9;s10;s11;s6;s7s12s13;d7;s13;s1;s2;s3;s4;s5;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;2,7.0104,0;1,7.0104,0;0,7.0104,0;0,6.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;1.5,4.8764,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.25,3.5774,0;2,6.5104,0;2,7.5104,0;2.5,7.0104,0;1,7.5104,0;1,6.5104,0;-.5,7.0104,0;0,7.5104,0;-.5,6.0104,0;.5,6.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,3.0104,0;-.5,4.0104,0;-1.25,3.4434,0;

Duplicates ChEBI195337_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195337_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195337_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195337_s0.sdf

Formula	C₁₄H₂₀O₂
MW	220.31
InChIKey	IHVRVKLVWUDWSF-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	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.1154
PSA	37.3
MR	66.4188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.66632
PM7_Total_Energy_ev	-2580.13891
PM7_Electronic_Energy_ev	-16989.16708
PM7_Dipole_Debye	2.37043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.69
PM7_LUMO_Energy_ev	0.045
PM7_COSMO_Area_square_ang	275.57
PM7_COSMO_Volue_cubic_ang	299.94
PM7_Electron_Affinity_ev	-0.045
PM7_Ionization_Energy_ev	9.69
PM7_Energy_Gap_ev	9.735
PM7_Global_Hardness_ev	4.8675
PM7_Global_Softness_ev	0.2054442732408834
PM7_Chemical_Potential_ev	-4.8225
PM7_Electronigativity_ev	4.8225
PM7_Back_Donation_Energy_ev	-1.216875
PM7_Electrophilicity_ev	2.3889580123266563
OPENEYE_Name	(2~{R})-2-[(~{S})-hydroxy(phenyl)methyl]heptanal
SMILES	c1ccc(cc1)C(C(C=O)CCCCC)O
Canonical_SMILES	CCCCC[C@H]([C@@H](c1ccccc1)O)C=O
InChI	1/C14H20O2/c1-2-3-5-10-13(11-15)14(16)12-8-6-4-7-9-12/h4,6-9,11,13-14,16H,2-3,5,10H2,1H3
InChI_3D	1S/C14H20O2/c1-2-3-5-10-13(11-15)14(16)12-8-6-4-7-9-12/h4,6-9,11,13-14,16H,2-3,5,10H2,1H3/t13-,14+/m0/s1
AuxInfo	1/0/N:8,9,10,1,11,2,3,4,5,12,7,6,14,13,15,16/E:(6,7)(8,9)/rA:36cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s9;s10;s11;s6;s7s12s13;d7;s13;s1;s2;s3;s4;s5;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;2,7.0104,0;1,7.0104,0;0,7.0104,0;0,6.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;1.5,4.8764,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.25,3.5774,0;2,6.5104,0;2,7.5104,0;2.5,7.0104,0;1,7.5104,0;1,6.5104,0;-.5,7.0104,0;0,7.5104,0;-.5,6.0104,0;.5,6.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,3.0104,0;-.5,4.0104,0;-1.25,3.4434,0;
Duplicates	ChEBI195337_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195337_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195337_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195337_s0.sdf