CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48008_p0 (13887)

Formula C₇H₁₇N₃

MW 143.23

InChIKey WLSWOWSGPRTMKO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP 1.2312

PSA 64.07

MR 43.5055

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.34913

PM7_Total_Energy_ev -1647.35052

PM7_Electronic_Energy_ev -8692.85827

PM7_Dipole_Debye 1.77628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev 0.547

PM7_COSMO_Area_square_ang 217.24

PM7_COSMO_Volue_cubic_ang 208.14

PM7_Electron_Affinity_ev -0.547

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 9.89

PM7_Global_Hardness_ev 4.945

PM7_Global_Softness_ev 0.20222446916076844

PM7_Chemical_Potential_ev -4.398

PM7_Electronigativity_ev 4.398

PM7_Back_Donation_Energy_ev -1.23625

PM7_Electrophilicity_ev 1.9557536905965622

OPENEYE_Name (~{E})-~{N}'-(3-aminopropyl)but-2-ene-1,4-diamine

SMILES C(=CCNCCCN)CN

Canonical_SMILES NCCCNC/C=C/CN

InChI 1/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2

InChI_3D 1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2/b2-1+

AuxInfo 1/0/N:1,2,5,3,6,4,7,8,9,10/rA:27nCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;s5;s5;s3;s6;s4s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;2.5,-2.5981,0;3.5,-2.5981,0;1.5,-2.5981,0;-1,1.7321,0;4.5,-2.5981,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.5,-3.0981,0;2.5,-2.0981,0;3.5,-2.0981,0;3.5,-3.0981,0;1.5,-3.0981,0;1.5,-2.0981,0;-1.5,1.7321,0;-.75,2.1651,0;4.75,-2.1651,0;4.75,-3.0311,0;.25,-3.0311,0;

Duplicates ChEBI48008_p0;ChEBI48012_p0;ChEBI48013_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48008_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48008_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48008_p0.sdf

Formula	C₇H₁₇N₃
MW	143.23
InChIKey	WLSWOWSGPRTMKO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	1.2312
PSA	64.07
MR	43.5055
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.34913
PM7_Total_Energy_ev	-1647.35052
PM7_Electronic_Energy_ev	-8692.85827
PM7_Dipole_Debye	1.77628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	0.547
PM7_COSMO_Area_square_ang	217.24
PM7_COSMO_Volue_cubic_ang	208.14
PM7_Electron_Affinity_ev	-0.547
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	9.89
PM7_Global_Hardness_ev	4.945
PM7_Global_Softness_ev	0.20222446916076844
PM7_Chemical_Potential_ev	-4.398
PM7_Electronigativity_ev	4.398
PM7_Back_Donation_Energy_ev	-1.23625
PM7_Electrophilicity_ev	1.9557536905965622
OPENEYE_Name	(~{E})-~{N}'-(3-aminopropyl)but-2-ene-1,4-diamine
SMILES	C(=CCNCCCN)CN
Canonical_SMILES	NCCCNC/C=C/CN
InChI	1/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2
InChI_3D	1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2/b2-1+
AuxInfo	1/0/N:1,2,5,3,6,4,7,8,9,10/rA:27nCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;s5;s5;s3;s6;s4s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;2.5,-2.5981,0;3.5,-2.5981,0;1.5,-2.5981,0;-1,1.7321,0;4.5,-2.5981,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.5,-3.0981,0;2.5,-2.0981,0;3.5,-2.0981,0;3.5,-3.0981,0;1.5,-3.0981,0;1.5,-2.0981,0;-1.5,1.7321,0;-.75,2.1651,0;4.75,-2.1651,0;4.75,-3.0311,0;.25,-3.0311,0;
Duplicates	ChEBI48008_p0;ChEBI48012_p0;ChEBI48013_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48008_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48008_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48008_p0.sdf