CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17166_p0 (6191)

Formula C₅H₁₄N₂

MW 102.18

InChIKey RMIVMBYMDISYFZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 1.0359

PSA 38.05

MR 31.6581

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.87148

PM7_Total_Energy_ev -1175.55475

PM7_Electronic_Energy_ev -5541.69214

PM7_Dipole_Debye 3.064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.051

PM7_LUMO_Energy_ev 3.132

PM7_COSMO_Area_square_ang 166.98

PM7_COSMO_Volue_cubic_ang 154.76

PM7_Electron_Affinity_ev -3.132

PM7_Ionization_Energy_ev 9.051

PM7_Energy_Gap_ev 12.183

PM7_Global_Hardness_ev 6.0915

PM7_Global_Softness_ev 0.16416317819912993

PM7_Chemical_Potential_ev -2.9595

PM7_Electronigativity_ev 2.9595

PM7_Back_Donation_Energy_ev -1.522875

PM7_Electrophilicity_ev 0.718923110071411

OPENEYE_Name ~{N}'-methylbutane-1,4-diamine

SMILES CNCCCCN

Canonical_SMILES CNCCCCN

InChI 1/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3

InChI_3D 1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3

AuxInfo 1/0/N:1,2,3,4,5,6,7/rA:21nCCCCCNNHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;-2.5981,2.5,0;-1.7321,2,0;-3.4641,3,0;-.866,1.5,0;-4.3301,3.5,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-2.3481,2.933,0;-2.8481,2.067,0;-1.4821,2.433,0;-1.9821,1.567,0;-3.2141,3.433,0;-3.7141,2.567,0;-.616,1.933,0;-1.116,1.067,0;-4.3301,4,0;-4.7631,3.25,0;.433,1.25,0;

Duplicates ChEBI17166_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17166_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17166_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17166_p0.sdf

Formula	C₅H₁₄N₂
MW	102.18
InChIKey	RMIVMBYMDISYFZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	1.0359
PSA	38.05
MR	31.6581
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.87148
PM7_Total_Energy_ev	-1175.55475
PM7_Electronic_Energy_ev	-5541.69214
PM7_Dipole_Debye	3.064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.051
PM7_LUMO_Energy_ev	3.132
PM7_COSMO_Area_square_ang	166.98
PM7_COSMO_Volue_cubic_ang	154.76
PM7_Electron_Affinity_ev	-3.132
PM7_Ionization_Energy_ev	9.051
PM7_Energy_Gap_ev	12.183
PM7_Global_Hardness_ev	6.0915
PM7_Global_Softness_ev	0.16416317819912993
PM7_Chemical_Potential_ev	-2.9595
PM7_Electronigativity_ev	2.9595
PM7_Back_Donation_Energy_ev	-1.522875
PM7_Electrophilicity_ev	0.718923110071411
OPENEYE_Name	~{N}'-methylbutane-1,4-diamine
SMILES	CNCCCCN
Canonical_SMILES	CNCCCCN
InChI	1/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3
InChI_3D	1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3
AuxInfo	1/0/N:1,2,3,4,5,6,7/rA:21nCCCCCNNHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;-2.5981,2.5,0;-1.7321,2,0;-3.4641,3,0;-.866,1.5,0;-4.3301,3.5,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-2.3481,2.933,0;-2.8481,2.067,0;-1.4821,2.433,0;-1.9821,1.567,0;-3.2141,3.433,0;-3.7141,2.567,0;-.616,1.933,0;-1.116,1.067,0;-4.3301,4,0;-4.7631,3.25,0;.433,1.25,0;
Duplicates	ChEBI17166_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17166_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17166_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17166_p0.sdf