CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50281_s0 (14374)

Formula C₁₀H₁₈O

MW 154.25

InChIKey CZVXBFUKBZRMKR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 2

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 1.34

logP 2.5273

PSA 20.23

MR 50.3978

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.17848

PM7_Total_Energy_ev -1766.35401

PM7_Electronic_Energy_ev -10314.87142

PM7_Dipole_Debye 2.87068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev 1.254

PM7_COSMO_Area_square_ang 216.78

PM7_COSMO_Volue_cubic_ang 235.62

PM7_Electron_Affinity_ev -1.254

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 10.552

PM7_Global_Hardness_ev 5.276

PM7_Global_Softness_ev 0.18953752843062927

PM7_Chemical_Potential_ev -4.022

PM7_Electronigativity_ev 4.022

PM7_Back_Donation_Energy_ev -1.319

PM7_Electrophilicity_ev 1.5330253980288098

OPENEYE_Name (2~{R})-2-isopropenyl-5-methyl-hex-4-en-1-ol

SMILES C=C(C)C(CC=C(C)C)CO

Canonical_SMILES OC[C@@H](C(=C)C)CC=C(C)C

InChI 1/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3

InChI_3D 1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m0/s1

AuxInfo 1/0/N:6,7,1,5,2,8,9,4,3,10,11/E:(1,2)/rA:29cCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;s4;s2;;s3s8s9;s9;s1;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;3.2321,.134,0;1,0,0;4.0981,-.366,0;1.5,.866,0;4.9641,.134,0;4.0981,-1.366,0;2.366,-.366,0;.634,-1.366,0;1.5,-.866,0;-.2321,-1.866,0;-.25,-.433,0;-.25,.433,0;3.2321,.634,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;4.7141,.567,0;5.2141,-.299,0;5.3971,.384,0;4.5981,-1.366,0;3.5981,-1.366,0;4.0981,-1.866,0;2.616,-.799,0;2.116,.067,0;.884,-1.799,0;.384,-.933,0;1.75,-1.299,0;-.2321,-2.366,0;

Duplicates ChEBI50281_s0;ChEBI50282;ChEBI50283

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50281_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50281_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50281_s0.sdf

Formula	C₁₀H₁₈O
MW	154.25
InChIKey	CZVXBFUKBZRMKR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	2
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	1.34
logP	2.5273
PSA	20.23
MR	50.3978
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.17848
PM7_Total_Energy_ev	-1766.35401
PM7_Electronic_Energy_ev	-10314.87142
PM7_Dipole_Debye	2.87068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	1.254
PM7_COSMO_Area_square_ang	216.78
PM7_COSMO_Volue_cubic_ang	235.62
PM7_Electron_Affinity_ev	-1.254
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	10.552
PM7_Global_Hardness_ev	5.276
PM7_Global_Softness_ev	0.18953752843062927
PM7_Chemical_Potential_ev	-4.022
PM7_Electronigativity_ev	4.022
PM7_Back_Donation_Energy_ev	-1.319
PM7_Electrophilicity_ev	1.5330253980288098
OPENEYE_Name	(2~{R})-2-isopropenyl-5-methyl-hex-4-en-1-ol
SMILES	C=C(C)C(CC=C(C)C)CO
Canonical_SMILES	OC[C@@H](C(=C)C)CC=C(C)C
InChI	1/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3
InChI_3D	1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m0/s1
AuxInfo	1/0/N:6,7,1,5,2,8,9,4,3,10,11/E:(1,2)/rA:29cCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;s4;s2;;s3s8s9;s9;s1;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;3.2321,.134,0;1,0,0;4.0981,-.366,0;1.5,.866,0;4.9641,.134,0;4.0981,-1.366,0;2.366,-.366,0;.634,-1.366,0;1.5,-.866,0;-.2321,-1.866,0;-.25,-.433,0;-.25,.433,0;3.2321,.634,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;4.7141,.567,0;5.2141,-.299,0;5.3971,.384,0;4.5981,-1.366,0;3.5981,-1.366,0;4.0981,-1.866,0;2.616,-.799,0;2.116,.067,0;.884,-1.799,0;.384,-.933,0;1.75,-1.299,0;-.2321,-2.366,0;
Duplicates	ChEBI50281_s0;ChEBI50282;ChEBI50283
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50281_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50281_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50281_s0.sdf