CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188444 (102769)

Formula C₃H₆O

MW 58.08

InChIKey YOXHCYXIAVIFCZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 4

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 1

Unbranched_Chain 1

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

logP 0.1411

PSA 20.23

MR 15.5828

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.64371

PM7_Total_Energy_ev -743.81239

PM7_Electronic_Energy_ev -2382.04282

PM7_Dipole_Debye 1.6808

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.413

PM7_LUMO_Energy_ev 2.238

PM7_COSMO_Area_square_ang 98.42

PM7_COSMO_Volue_cubic_ang 82.65

PM7_Electron_Affinity_ev -2.238

PM7_Ionization_Energy_ev 10.413

PM7_Energy_Gap_ev 12.651

PM7_Global_Hardness_ev 6.3255

PM7_Global_Softness_ev 0.15809026954390956

PM7_Chemical_Potential_ev -4.0875

PM7_Electronigativity_ev 4.0875

PM7_Back_Donation_Energy_ev -1.581375

PM7_Electrophilicity_ev 1.3206589400047426

OPENEYE_Name cyclopropanol

SMILES C1CC1O

Canonical_SMILES OC1CC1

InChI 1/C3H6O/c4-3-1-2-3/h3-4H,1-2H2

InChI_3D 1S/C3H6O/c4-3-1-2-3/h3-4H,1-2H2

AuxInfo 1/0/N:1,2,3,4/E:(1,2)/rA:10nCCCOHHHHHH/rB:s1;s1s2;s3;s1;s1;s2;s2;s3;s4;/rC:;1,0,0;.5,.8682,0;-.2663,1.5107,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-.7361,1.3395,0;

Duplicates ChEBI188444

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188444.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188444.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188444.sdf

Formula	C₃H₆O
MW	58.08
InChIKey	YOXHCYXIAVIFCZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	4
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	1
Unbranched_Chain	1
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
logP	0.1411
PSA	20.23
MR	15.5828
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.64371
PM7_Total_Energy_ev	-743.81239
PM7_Electronic_Energy_ev	-2382.04282
PM7_Dipole_Debye	1.6808
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.413
PM7_LUMO_Energy_ev	2.238
PM7_COSMO_Area_square_ang	98.42
PM7_COSMO_Volue_cubic_ang	82.65
PM7_Electron_Affinity_ev	-2.238
PM7_Ionization_Energy_ev	10.413
PM7_Energy_Gap_ev	12.651
PM7_Global_Hardness_ev	6.3255
PM7_Global_Softness_ev	0.15809026954390956
PM7_Chemical_Potential_ev	-4.0875
PM7_Electronigativity_ev	4.0875
PM7_Back_Donation_Energy_ev	-1.581375
PM7_Electrophilicity_ev	1.3206589400047426
OPENEYE_Name	cyclopropanol
SMILES	C1CC1O
Canonical_SMILES	OC1CC1
InChI	1/C3H6O/c4-3-1-2-3/h3-4H,1-2H2
InChI_3D	1S/C3H6O/c4-3-1-2-3/h3-4H,1-2H2
AuxInfo	1/0/N:1,2,3,4/E:(1,2)/rA:10nCCCOHHHHHH/rB:s1;s1s2;s3;s1;s1;s2;s2;s3;s4;/rC:;1,0,0;.5,.8682,0;-.2663,1.5107,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-.7361,1.3395,0;
Duplicates	ChEBI188444
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188444.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188444.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188444.sdf