CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46645 (13654)

Formula C₄H₁₀O

MW 74.12

InChIKey ZXEKIIBDNHEJCQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

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 0.59

logP 0.6347

PSA 20.23

MR 22.5038

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.10171

PM7_Total_Energy_ev -922.00607

PM7_Electronic_Energy_ev -3608.44438

PM7_Dipole_Debye 1.89398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.477

PM7_LUMO_Energy_ev 2.922

PM7_COSMO_Area_square_ang 124.38

PM7_COSMO_Volue_cubic_ang 113.03

PM7_Electron_Affinity_ev -2.922

PM7_Ionization_Energy_ev 10.477

PM7_Energy_Gap_ev 13.399

PM7_Global_Hardness_ev 6.6995

PM7_Global_Softness_ev 0.14926487051272483

PM7_Chemical_Potential_ev -3.7775

PM7_Electronigativity_ev 3.7775

PM7_Back_Donation_Energy_ev -1.674875

PM7_Electrophilicity_ev 1.0649680013433838

OPENEYE_Name 2-methylpropan-1-ol

SMILES CC(C)CO

Canonical_SMILES OCC(C)C

InChI 1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3

InChI_3D 1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)/rA:15nCCCCOHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s1;s1;s2;s2;s2;s3;s3;s4;s5;/rC:;1,1,0;0,2,0;0,1,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,2,0;.5,2,0;-.5,1,0;-.433,3.25,0;

Duplicates ChEBI46645

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46645.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46645.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46645.sdf

Formula	C₄H₁₀O
MW	74.12
InChIKey	ZXEKIIBDNHEJCQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
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	0.59
logP	0.6347
PSA	20.23
MR	22.5038
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.10171
PM7_Total_Energy_ev	-922.00607
PM7_Electronic_Energy_ev	-3608.44438
PM7_Dipole_Debye	1.89398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.477
PM7_LUMO_Energy_ev	2.922
PM7_COSMO_Area_square_ang	124.38
PM7_COSMO_Volue_cubic_ang	113.03
PM7_Electron_Affinity_ev	-2.922
PM7_Ionization_Energy_ev	10.477
PM7_Energy_Gap_ev	13.399
PM7_Global_Hardness_ev	6.6995
PM7_Global_Softness_ev	0.14926487051272483
PM7_Chemical_Potential_ev	-3.7775
PM7_Electronigativity_ev	3.7775
PM7_Back_Donation_Energy_ev	-1.674875
PM7_Electrophilicity_ev	1.0649680013433838
OPENEYE_Name	2-methylpropan-1-ol
SMILES	CC(C)CO
Canonical_SMILES	OCC(C)C
InChI	1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
InChI_3D	1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)/rA:15nCCCCOHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s1;s1;s2;s2;s2;s3;s3;s4;s5;/rC:;1,1,0;0,2,0;0,1,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,2,0;.5,2,0;-.5,1,0;-.433,3.25,0;
Duplicates	ChEBI46645
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46645.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46645.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46645.sdf