CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13483_m2_p7 (11241)

Formula C₄H₁₂N

MW 74.15

InChIKey HPNMFZURTQLUMO-LXAGPZILNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 17

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP -0.4104

PSA 16.61

MR 25.4014

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.8339

PM7_Total_Energy_ev -833.31354

PM7_Electronic_Energy_ev -3644.20334

PM7_Dipole_Debye 0.72976

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -17.23

PM7_LUMO_Energy_ev -4.029

PM7_COSMO_Area_square_ang 134.26

PM7_COSMO_Volue_cubic_ang 120.36

PM7_Electron_Affinity_ev 4.029

PM7_Ionization_Energy_ev 17.23

PM7_Energy_Gap_ev 13.201

PM7_Global_Hardness_ev 6.6005

PM7_Global_Softness_ev 0.15150367396409362

PM7_Chemical_Potential_ev -10.6295

PM7_Electronigativity_ev 10.6295

PM7_Back_Donation_Energy_ev -1.650125

PM7_Electrophilicity_ev 8.558917525187486

OPENEYE_Name diethylammonium

SMILES CC[NH2+]CC

Canonical_SMILES CC[NH2+]CC

InChI 1/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3/p+1/fC4H12N/h5H/q+1

InChI_3D 1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3/p+1

AuxInfo 1/1/N:1,2,3,4,5/E:(1,2)(3,4)/F:m/E:m/rA:17nCCCCN+HHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;3,1,0;0,1,0;2,1,0;1,1,0;.5,0,0;0,-.5,0;-.5,0,0;3,1.5,0;3,.5,0;3.5,1,0;0,1.5,0;-.5,1,0;2,.5,0;2,1.5,0;1,1.5,0;1,.5,0;

Duplicates DB13483_m2_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13483_m2_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13483_m2_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13483_m2_p7.sdf

Formula	C₄H₁₂N
MW	74.15
InChIKey	HPNMFZURTQLUMO-LXAGPZILNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	17
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	-0.4104
PSA	16.61
MR	25.4014
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.8339
PM7_Total_Energy_ev	-833.31354
PM7_Electronic_Energy_ev	-3644.20334
PM7_Dipole_Debye	0.72976
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-17.23
PM7_LUMO_Energy_ev	-4.029
PM7_COSMO_Area_square_ang	134.26
PM7_COSMO_Volue_cubic_ang	120.36
PM7_Electron_Affinity_ev	4.029
PM7_Ionization_Energy_ev	17.23
PM7_Energy_Gap_ev	13.201
PM7_Global_Hardness_ev	6.6005
PM7_Global_Softness_ev	0.15150367396409362
PM7_Chemical_Potential_ev	-10.6295
PM7_Electronigativity_ev	10.6295
PM7_Back_Donation_Energy_ev	-1.650125
PM7_Electrophilicity_ev	8.558917525187486
OPENEYE_Name	diethylammonium
SMILES	CC[NH2+]CC
Canonical_SMILES	CC[NH2+]CC
InChI	1/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3/p+1/fC4H12N/h5H/q+1
InChI_3D	1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3/p+1
AuxInfo	1/1/N:1,2,3,4,5/E:(1,2)(3,4)/F:m/E:m/rA:17nCCCCN+HHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;3,1,0;0,1,0;2,1,0;1,1,0;.5,0,0;0,-.5,0;-.5,0,0;3,1.5,0;3,.5,0;3.5,1,0;0,1.5,0;-.5,1,0;2,.5,0;2,1.5,0;1,1.5,0;1,.5,0;
Duplicates	DB13483_m2_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13483_m2_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13483_m2_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13483_m2_p7.sdf