CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178395 (94529)

Formula C₉H₂₀O

MW 144.26

InChIKey YLTHHPQUTLMNIF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

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 3.1

logP 2.5836

PSA 20.23

MR 46.5388

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.29753

PM7_Total_Energy_ev -1671.83077

PM7_Electronic_Energy_ev -9793.0912

PM7_Dipole_Debye 1.72679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.291

PM7_LUMO_Energy_ev 3.125

PM7_COSMO_Area_square_ang 214.93

PM7_COSMO_Volue_cubic_ang 221.23

PM7_Electron_Affinity_ev -3.125

PM7_Ionization_Energy_ev 10.291

PM7_Energy_Gap_ev 13.416

PM7_Global_Hardness_ev 6.708

PM7_Global_Softness_ev 0.1490757304710793

PM7_Chemical_Potential_ev -3.583

PM7_Electronigativity_ev 3.583

PM7_Back_Donation_Energy_ev -1.677

PM7_Electrophilicity_ev 0.9569088401908169

OPENEYE_Name (4~{S},5~{S})-5-methyloctan-4-ol

SMILES CCCC(C)C(CCC)O

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

InChI 1/C9H20O/c1-4-6-8(3)9(10)7-5-2/h8-10H,4-7H2,1-3H3

InChI_3D 1S/C9H20O/c1-4-6-8(3)9(10)7-5-2/h8-10H,4-7H2,1-3H3/t8-,9-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/rA:30cCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s3s6;s7s8;s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;/rC:;7,0,0;3,1,0;1,0,0;6,0,0;2,0,0;5,0,0;3,0,0;4,0,0;4,-1,0;0,-.5,0;0,.5,0;-.5,0,0;7,-.5,0;7,.5,0;7.5,0,0;2.5,1,0;3.5,1,0;3,1.5,0;1,.5,0;1,-.5,0;6,.5,0;6,-.5,0;2,-.5,0;2,.5,0;5,.5,0;5,-.5,0;3,-.5,0;4,.5,0;4.433,-1.25,0;

Duplicates ChEBI178395

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178395.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178395.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178395.sdf

Formula	C₉H₂₀O
MW	144.26
InChIKey	YLTHHPQUTLMNIF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
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	3.1
logP	2.5836
PSA	20.23
MR	46.5388
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.29753
PM7_Total_Energy_ev	-1671.83077
PM7_Electronic_Energy_ev	-9793.0912
PM7_Dipole_Debye	1.72679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.291
PM7_LUMO_Energy_ev	3.125
PM7_COSMO_Area_square_ang	214.93
PM7_COSMO_Volue_cubic_ang	221.23
PM7_Electron_Affinity_ev	-3.125
PM7_Ionization_Energy_ev	10.291
PM7_Energy_Gap_ev	13.416
PM7_Global_Hardness_ev	6.708
PM7_Global_Softness_ev	0.1490757304710793
PM7_Chemical_Potential_ev	-3.583
PM7_Electronigativity_ev	3.583
PM7_Back_Donation_Energy_ev	-1.677
PM7_Electrophilicity_ev	0.9569088401908169
OPENEYE_Name	(4~{S},5~{S})-5-methyloctan-4-ol
SMILES	CCCC(C)C(CCC)O
Canonical_SMILES	CCC[C@@H]([C@H](CCC)C)O
InChI	1/C9H20O/c1-4-6-8(3)9(10)7-5-2/h8-10H,4-7H2,1-3H3
InChI_3D	1S/C9H20O/c1-4-6-8(3)9(10)7-5-2/h8-10H,4-7H2,1-3H3/t8-,9-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/rA:30cCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s3s6;s7s8;s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;/rC:;7,0,0;3,1,0;1,0,0;6,0,0;2,0,0;5,0,0;3,0,0;4,0,0;4,-1,0;0,-.5,0;0,.5,0;-.5,0,0;7,-.5,0;7,.5,0;7.5,0,0;2.5,1,0;3.5,1,0;3,1.5,0;1,.5,0;1,-.5,0;6,.5,0;6,-.5,0;2,-.5,0;2,.5,0;5,.5,0;5,-.5,0;3,-.5,0;4,.5,0;4.433,-1.25,0;
Duplicates	ChEBI178395
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178395.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178395.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178395.sdf