CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183963_p0 (98705)

Formula C₄H₁₂N₂

MW 88.15

InChIKey OPCJOXGBLDJWRM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP 1.083

PSA 52.04

MR 26.7948

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.10849

PM7_Total_Energy_ev -1026.07466

PM7_Electronic_Energy_ev -4746.11032

PM7_Dipole_Debye 0.46748

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.239

PM7_LUMO_Energy_ev 3.135

PM7_COSMO_Area_square_ang 137.8

PM7_COSMO_Volue_cubic_ang 134.85

PM7_Electron_Affinity_ev -3.135

PM7_Ionization_Energy_ev 9.239

PM7_Energy_Gap_ev 12.374

PM7_Global_Hardness_ev 6.187

PM7_Global_Softness_ev 0.16162922256343948

PM7_Chemical_Potential_ev -3.052

PM7_Electronigativity_ev 3.052

PM7_Back_Donation_Energy_ev -1.54675

PM7_Electrophilicity_ev 0.7527641829642799

OPENEYE_Name 2-methylpropane-1,2-diamine

SMILES CC(C)(CN)N

Canonical_SMILES NCC(N)(C)C

InChI 1/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3

InChI_3D 1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)/rA:18nCCCCNNHHHHHHHHHHHH/rB:;;s1s2s3;s3;s4;s1;s1;s1;s2;s2;s2;s3;s3;s5;s5;s6;s6;/rC:;1,1,0;0,2,0;0,1,0;0,3,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,2,0;.5,2,0;.433,3.25,0;-.433,3.25,0;-1.25,1.433,0;-1.25,.567,0;

Duplicates ChEBI183963_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183963_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183963_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183963_p0.sdf

Formula	C₄H₁₂N₂
MW	88.15
InChIKey	OPCJOXGBLDJWRM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	1.083
PSA	52.04
MR	26.7948
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.10849
PM7_Total_Energy_ev	-1026.07466
PM7_Electronic_Energy_ev	-4746.11032
PM7_Dipole_Debye	0.46748
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.239
PM7_LUMO_Energy_ev	3.135
PM7_COSMO_Area_square_ang	137.8
PM7_COSMO_Volue_cubic_ang	134.85
PM7_Electron_Affinity_ev	-3.135
PM7_Ionization_Energy_ev	9.239
PM7_Energy_Gap_ev	12.374
PM7_Global_Hardness_ev	6.187
PM7_Global_Softness_ev	0.16162922256343948
PM7_Chemical_Potential_ev	-3.052
PM7_Electronigativity_ev	3.052
PM7_Back_Donation_Energy_ev	-1.54675
PM7_Electrophilicity_ev	0.7527641829642799
OPENEYE_Name	2-methylpropane-1,2-diamine
SMILES	CC(C)(CN)N
Canonical_SMILES	NCC(N)(C)C
InChI	1/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3
InChI_3D	1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)/rA:18nCCCCNNHHHHHHHHHHHH/rB:;;s1s2s3;s3;s4;s1;s1;s1;s2;s2;s2;s3;s3;s5;s5;s6;s6;/rC:;1,1,0;0,2,0;0,1,0;0,3,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,2,0;.5,2,0;.433,3.25,0;-.433,3.25,0;-1.25,1.433,0;-1.25,.567,0;
Duplicates	ChEBI183963_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183963_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183963_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183963_p0.sdf