CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190737_s0 (104639)

Formula C₁₄H₂₀O₂

MW 220.31

InChIKey BOYHQZSXPYUMTI-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 3

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 2.84

logP 2.5953

PSA 37.3

MR 66.4188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.44215

PM7_Total_Energy_ev -2580.42055

PM7_Electronic_Energy_ev -16397.33632

PM7_Dipole_Debye 3.2672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.618

PM7_LUMO_Energy_ev 0.148

PM7_COSMO_Area_square_ang 282.1

PM7_COSMO_Volue_cubic_ang 302.56

PM7_Electron_Affinity_ev -0.148

PM7_Ionization_Energy_ev 9.618

PM7_Energy_Gap_ev 9.766

PM7_Global_Hardness_ev 4.883

PM7_Global_Softness_ev 0.2047921359819783

PM7_Chemical_Potential_ev -4.735

PM7_Electronigativity_ev 4.735

PM7_Back_Donation_Energy_ev -1.22075

PM7_Electrophilicity_ev 2.2957428834732747

OPENEYE_Name (2~{S},6~{R})-2-benzyl-6-hydroxy-heptanal

SMILES c1ccc(cc1)CC(C=O)CCCC(C)O

Canonical_SMILES O=C[C@H](Cc1ccccc1)CCC[C@H](O)C

InChI 1/C14H20O2/c1-12(16)6-5-9-14(11-15)10-13-7-3-2-4-8-13/h2-4,7-8,11-12,14,16H,5-6,9-10H2,1H3

InChI_3D 1S/C14H20O2/c1-12(16)6-5-9-14(11-15)10-13-7-3-2-4-8-13/h2-4,7-8,11-12,14,16H,5-6,9-10H2,1H3/t12-,14+/m1/s1

AuxInfo 1/0/N:8,1,2,3,10,12,4,5,11,9,7,14,6,13,15,16/E:(3,4)(7,8)/rA:36cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;;s10;s10;s7s9s11;s8s12;d7;s14;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;-6,3.0104,0;0,3.0104,0;-3,3.0104,0;-2,3.0104,0;-4,3.0104,0;-1,3.0104,0;-5,3.0104,0;-.134,4.5104,0;-5,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.433,4.2604,0;-6,2.5104,0;-6,3.5104,0;-6.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-3,2.5104,0;-3,3.5104,0;-2,3.5104,0;-2,2.5104,0;-4,2.5104,0;-4,3.5104,0;-1,2.5104,0;-5,2.5104,0;-5.433,4.2604,0;

Duplicates ChEBI190737_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190737_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190737_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190737_s0.sdf

Formula	C₁₄H₂₀O₂
MW	220.31
InChIKey	BOYHQZSXPYUMTI-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	3
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	2.84
logP	2.5953
PSA	37.3
MR	66.4188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.44215
PM7_Total_Energy_ev	-2580.42055
PM7_Electronic_Energy_ev	-16397.33632
PM7_Dipole_Debye	3.2672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.618
PM7_LUMO_Energy_ev	0.148
PM7_COSMO_Area_square_ang	282.1
PM7_COSMO_Volue_cubic_ang	302.56
PM7_Electron_Affinity_ev	-0.148
PM7_Ionization_Energy_ev	9.618
PM7_Energy_Gap_ev	9.766
PM7_Global_Hardness_ev	4.883
PM7_Global_Softness_ev	0.2047921359819783
PM7_Chemical_Potential_ev	-4.735
PM7_Electronigativity_ev	4.735
PM7_Back_Donation_Energy_ev	-1.22075
PM7_Electrophilicity_ev	2.2957428834732747
OPENEYE_Name	(2~{S},6~{R})-2-benzyl-6-hydroxy-heptanal
SMILES	c1ccc(cc1)CC(C=O)CCCC(C)O
Canonical_SMILES	O=C[C@H](Cc1ccccc1)CCC[C@H](O)C
InChI	1/C14H20O2/c1-12(16)6-5-9-14(11-15)10-13-7-3-2-4-8-13/h2-4,7-8,11-12,14,16H,5-6,9-10H2,1H3
InChI_3D	1S/C14H20O2/c1-12(16)6-5-9-14(11-15)10-13-7-3-2-4-8-13/h2-4,7-8,11-12,14,16H,5-6,9-10H2,1H3/t12-,14+/m1/s1
AuxInfo	1/0/N:8,1,2,3,10,12,4,5,11,9,7,14,6,13,15,16/E:(3,4)(7,8)/rA:36cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;;s10;s10;s7s9s11;s8s12;d7;s14;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;-6,3.0104,0;0,3.0104,0;-3,3.0104,0;-2,3.0104,0;-4,3.0104,0;-1,3.0104,0;-5,3.0104,0;-.134,4.5104,0;-5,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.433,4.2604,0;-6,2.5104,0;-6,3.5104,0;-6.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-3,2.5104,0;-3,3.5104,0;-2,3.5104,0;-2,2.5104,0;-4,2.5104,0;-4,3.5104,0;-1,2.5104,0;-5,2.5104,0;-5.433,4.2604,0;
Duplicates	ChEBI190737_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190737_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190737_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190737_s0.sdf