CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30630_s0_p0 (8904)

Formula C₃H₁₀N₂

MW 74.13

InChIKey AOHJOMMDDJHIJH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

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 -0.79

logP 0.6929

PSA 52.04

MR 21.9498

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.74688

PM7_Total_Energy_ev -875.92866

PM7_Electronic_Energy_ev -3561.20804

PM7_Dipole_Debye 0.17291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.566

PM7_LUMO_Energy_ev 3.18

PM7_COSMO_Area_square_ang 123.62

PM7_COSMO_Volue_cubic_ang 112.01

PM7_Electron_Affinity_ev -3.18

PM7_Ionization_Energy_ev 9.566

PM7_Energy_Gap_ev 12.746

PM7_Global_Hardness_ev 6.373

PM7_Global_Softness_ev 0.15691197238349286

PM7_Chemical_Potential_ev -3.193

PM7_Electronigativity_ev 3.193

PM7_Back_Donation_Energy_ev -1.59325

PM7_Electrophilicity_ev 0.7998783147654166

OPENEYE_Name (2~{R})-propane-1,2-diamine

SMILES CC(CN)N

Canonical_SMILES NC[C@H](N)C

InChI 1/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3

InChI_3D 1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3/t3-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5/rA:15cCCCNNHHHHHHHHHH/rB:;s1s2;s2;s3;s1;s1;s1;s2;s2;s3;s4;s4;s5;s5;/rC:;0,2,0;0,1,0;0,3,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;.5,2,0;.5,1,0;-.433,3.25,0;.433,3.25,0;-1.25,1.433,0;-1.25,.567,0;

Duplicates ChEBI30630_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30630_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30630_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30630_s0_p0.sdf

Formula	C₃H₁₀N₂
MW	74.13
InChIKey	AOHJOMMDDJHIJH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
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	-0.79
logP	0.6929
PSA	52.04
MR	21.9498
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.74688
PM7_Total_Energy_ev	-875.92866
PM7_Electronic_Energy_ev	-3561.20804
PM7_Dipole_Debye	0.17291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.566
PM7_LUMO_Energy_ev	3.18
PM7_COSMO_Area_square_ang	123.62
PM7_COSMO_Volue_cubic_ang	112.01
PM7_Electron_Affinity_ev	-3.18
PM7_Ionization_Energy_ev	9.566
PM7_Energy_Gap_ev	12.746
PM7_Global_Hardness_ev	6.373
PM7_Global_Softness_ev	0.15691197238349286
PM7_Chemical_Potential_ev	-3.193
PM7_Electronigativity_ev	3.193
PM7_Back_Donation_Energy_ev	-1.59325
PM7_Electrophilicity_ev	0.7998783147654166
OPENEYE_Name	(2~{R})-propane-1,2-diamine
SMILES	CC(CN)N
Canonical_SMILES	NC[C@H](N)C
InChI	1/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3
InChI_3D	1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3/t3-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5/rA:15cCCCNNHHHHHHHHHH/rB:;s1s2;s2;s3;s1;s1;s1;s2;s2;s3;s4;s4;s5;s5;/rC:;0,2,0;0,1,0;0,3,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;.5,2,0;.5,1,0;-.433,3.25,0;.433,3.25,0;-1.25,1.433,0;-1.25,.567,0;
Duplicates	ChEBI30630_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30630_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30630_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30630_s0_p0.sdf