CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104083_p7 (4218)

Formula C₃H₁₀NO

MW 76.12

InChIKey OPKOKAMJFNKNAS-QAZAINFMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 15

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 3

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.94

logP -1.8281

PSA 36.84

MR 21.7562

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.19953

PM7_Total_Energy_ev -978.01197

PM7_Electronic_Energy_ev -3753.66582

PM7_Dipole_Debye 6.39127

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.806

PM7_LUMO_Energy_ev -4.494

PM7_COSMO_Area_square_ang 126.67

PM7_COSMO_Volue_cubic_ang 110.94

PM7_Electron_Affinity_ev 4.494

PM7_Ionization_Energy_ev 14.806

PM7_Energy_Gap_ev 10.312

PM7_Global_Hardness_ev 5.156

PM7_Global_Softness_ev 0.1939487975174554

PM7_Chemical_Potential_ev -9.65

PM7_Electronigativity_ev 9.65

PM7_Back_Donation_Energy_ev -1.289

PM7_Electrophilicity_ev 9.03049844840962

OPENEYE_Name 2-hydroxyethyl(methyl)ammonium

SMILES C[NH2+]CCO

Canonical_SMILES C[NH2+]CCO

InChI 1/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3/p+1/fC3H10NO/h4H/q+1

InChI_3D 1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3/p+1

AuxInfo 1/1/N:1,2,3,4,5/F:m/rA:15nCCCN+OHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s1;s1;s2;s2;s3;s3;s4;s5;s4;/rC:;0,2,0;0,3,0;0,1,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.5,1,0;-.433,4.25,0;.5,1,0;

Duplicates CHEMBL104083_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104083_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104083_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104083_p7.sdf

Formula	C₃H₁₀NO
MW	76.12
InChIKey	OPKOKAMJFNKNAS-QAZAINFMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	15
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	3
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.94
logP	-1.8281
PSA	36.84
MR	21.7562
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.19953
PM7_Total_Energy_ev	-978.01197
PM7_Electronic_Energy_ev	-3753.66582
PM7_Dipole_Debye	6.39127
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.806
PM7_LUMO_Energy_ev	-4.494
PM7_COSMO_Area_square_ang	126.67
PM7_COSMO_Volue_cubic_ang	110.94
PM7_Electron_Affinity_ev	4.494
PM7_Ionization_Energy_ev	14.806
PM7_Energy_Gap_ev	10.312
PM7_Global_Hardness_ev	5.156
PM7_Global_Softness_ev	0.1939487975174554
PM7_Chemical_Potential_ev	-9.65
PM7_Electronigativity_ev	9.65
PM7_Back_Donation_Energy_ev	-1.289
PM7_Electrophilicity_ev	9.03049844840962
OPENEYE_Name	2-hydroxyethyl(methyl)ammonium
SMILES	C[NH2+]CCO
Canonical_SMILES	C[NH2+]CCO
InChI	1/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3/p+1/fC3H10NO/h4H/q+1
InChI_3D	1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3/p+1
AuxInfo	1/1/N:1,2,3,4,5/F:m/rA:15nCCCN+OHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s1;s1;s2;s2;s3;s3;s4;s5;s4;/rC:;0,2,0;0,3,0;0,1,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.5,1,0;-.433,4.25,0;.5,1,0;
Duplicates	CHEMBL104083_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104083_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104083_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104083_p7.sdf