CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195442 (108521)

Formula C₄H₁₂NO

MW 90.14

InChIKey JCBPETKZIGVZRE-SUZLEYFDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP -1.0008

PSA 47.87

MR 26.4689

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.21434

PM7_Total_Energy_ev -1128.22335

PM7_Electronic_Energy_ev -4955.76486

PM7_Dipole_Debye 8.50795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.76

PM7_LUMO_Energy_ev -4.131

PM7_COSMO_Area_square_ang 139.13

PM7_COSMO_Volue_cubic_ang 132.13

PM7_Electron_Affinity_ev 4.131

PM7_Ionization_Energy_ev 14.76

PM7_Energy_Gap_ev 10.629

PM7_Global_Hardness_ev 5.3145

PM7_Global_Softness_ev 0.1881644557343118

PM7_Chemical_Potential_ev -9.4455

PM7_Electronigativity_ev 9.4455

PM7_Back_Donation_Energy_ev -1.328625

PM7_Electrophilicity_ev 8.393778365791702

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)propyl]ammonium

SMILES CCC(CO)[NH3+]

Canonical_SMILES CC[C@@H](CO)[NH3+]

InChI 1/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3/p+1/fC4H12NO/h5H/q+1

InChI_3D 1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3/p+1/t4-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6/F:m/rA:18cCCCCN+OHHHHHHHHHHHH/rB:s1;;s2s3;s4;s3;s1;s1;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;/rC:;0,1,0;0,3,0;0,2,0;1,2,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;.5,3,0;-.5,3,0;-.5,2,0;1,1.5,0;1,2.5,0;1.5,2,0;.433,4.25,0;

Duplicates ChEBI195442

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195442.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195442.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195442.sdf

Formula	C₄H₁₂NO
MW	90.14
InChIKey	JCBPETKZIGVZRE-SUZLEYFDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	-1.0008
PSA	47.87
MR	26.4689
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.21434
PM7_Total_Energy_ev	-1128.22335
PM7_Electronic_Energy_ev	-4955.76486
PM7_Dipole_Debye	8.50795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.76
PM7_LUMO_Energy_ev	-4.131
PM7_COSMO_Area_square_ang	139.13
PM7_COSMO_Volue_cubic_ang	132.13
PM7_Electron_Affinity_ev	4.131
PM7_Ionization_Energy_ev	14.76
PM7_Energy_Gap_ev	10.629
PM7_Global_Hardness_ev	5.3145
PM7_Global_Softness_ev	0.1881644557343118
PM7_Chemical_Potential_ev	-9.4455
PM7_Electronigativity_ev	9.4455
PM7_Back_Donation_Energy_ev	-1.328625
PM7_Electrophilicity_ev	8.393778365791702
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)propyl]ammonium
SMILES	CCC(CO)[NH3+]
Canonical_SMILES	CC[C@@H](CO)[NH3+]
InChI	1/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3/p+1/fC4H12NO/h5H/q+1
InChI_3D	1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3/p+1/t4-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6/F:m/rA:18cCCCCN+OHHHHHHHHHHHH/rB:s1;;s2s3;s4;s3;s1;s1;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;/rC:;0,1,0;0,3,0;0,2,0;1,2,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;.5,3,0;-.5,3,0;-.5,2,0;1,1.5,0;1,2.5,0;1.5,2,0;.433,4.25,0;
Duplicates	ChEBI195442
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195442.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195442.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195442.sdf