CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188943_t0 (103221)

Formula C₇H₁₄O

MW 114.19

InChIKey KTMFYCHQQAEKPA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 2.6384

PSA 20.23

MR 36.8608

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.46556

PM7_Total_Energy_ev -1344.46098

PM7_Electronic_Energy_ev -6503.23982

PM7_Dipole_Debye 2.22684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev 1.282

PM7_COSMO_Area_square_ang 177.94

PM7_COSMO_Volue_cubic_ang 171.25

PM7_Electron_Affinity_ev -1.282

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 10.273

PM7_Global_Hardness_ev 5.1365

PM7_Global_Softness_ev 0.19468509685583568

PM7_Chemical_Potential_ev -3.8545

PM7_Electronigativity_ev 3.8545

PM7_Back_Donation_Energy_ev -1.284125

PM7_Electrophilicity_ev 1.4462348145624453

OPENEYE_Name (~{Z})-hept-3-en-4-ol

SMILES C(=C(CCC)O)CC

Canonical_SMILES CCC/C(=C/CC)/O

InChI 1/C7H14O/c1-3-5-7(8)6-4-2/h5,8H,3-4,6H2,1-2H3

InChI_3D 1S/C7H14O/c1-3-5-7(8)6-4-2/h5,8H,3-4,6H2,1-2H3/b7-5-

AuxInfo 1/0/N:3,4,5,7,1,6,2,8/rA:22nCCCCCCCOHHHHHHHHHHHHHH/rB:w1;;;s1s3;s2;s4s6;s2;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-.5,-.866,0;-1,1.7321,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;-1.5,-.866,0;.5,0,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;-.067,1.116,0;-.933,.616,0;-.433,-1.9821,0;.433,-1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-1.75,-1.299,0;

Duplicates ChEBI188943_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188943_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188943_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188943_t0.sdf

Formula	C₇H₁₄O
MW	114.19
InChIKey	KTMFYCHQQAEKPA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	2.6384
PSA	20.23
MR	36.8608
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.46556
PM7_Total_Energy_ev	-1344.46098
PM7_Electronic_Energy_ev	-6503.23982
PM7_Dipole_Debye	2.22684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	1.282
PM7_COSMO_Area_square_ang	177.94
PM7_COSMO_Volue_cubic_ang	171.25
PM7_Electron_Affinity_ev	-1.282
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	10.273
PM7_Global_Hardness_ev	5.1365
PM7_Global_Softness_ev	0.19468509685583568
PM7_Chemical_Potential_ev	-3.8545
PM7_Electronigativity_ev	3.8545
PM7_Back_Donation_Energy_ev	-1.284125
PM7_Electrophilicity_ev	1.4462348145624453
OPENEYE_Name	(~{Z})-hept-3-en-4-ol
SMILES	C(=C(CCC)O)CC
Canonical_SMILES	CCC/C(=C/CC)/O
InChI	1/C7H14O/c1-3-5-7(8)6-4-2/h5,8H,3-4,6H2,1-2H3
InChI_3D	1S/C7H14O/c1-3-5-7(8)6-4-2/h5,8H,3-4,6H2,1-2H3/b7-5-
AuxInfo	1/0/N:3,4,5,7,1,6,2,8/rA:22nCCCCCCCOHHHHHHHHHHHHHH/rB:w1;;;s1s3;s2;s4s6;s2;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-.5,-.866,0;-1,1.7321,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;-1.5,-.866,0;.5,0,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;-.067,1.116,0;-.933,.616,0;-.433,-1.9821,0;.433,-1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-1.75,-1.299,0;
Duplicates	ChEBI188943_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188943_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188943_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188943_t0.sdf