CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48007_p0 (13885)

Formula C₇H₁₇N₃

MW 143.23

InChIKey YAVLYBVKPXLZEQ-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 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 1.5455

PSA 64.4

MR 44.8628

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.76127

PM7_Total_Energy_ev -1647.55845

PM7_Electronic_Energy_ev -8723.14622

PM7_Dipole_Debye 4.19137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.503

PM7_LUMO_Energy_ev 0.726

PM7_COSMO_Area_square_ang 216.14

PM7_COSMO_Volue_cubic_ang 207.19

PM7_Electron_Affinity_ev -0.726

PM7_Ionization_Energy_ev 9.503

PM7_Energy_Gap_ev 10.229

PM7_Global_Hardness_ev 5.1145

PM7_Global_Softness_ev 0.19552253397204028

PM7_Chemical_Potential_ev -4.3885

PM7_Electronigativity_ev 4.3885

PM7_Back_Donation_Energy_ev -1.278625

PM7_Electrophilicity_ev 1.8827776175579236

OPENEYE_Name (4~{E})-4-(3-aminopropylimino)butan-1-amine

SMILES C(=NCCCN)CCCN

Canonical_SMILES NCCC/N=C/CCCN

InChI 1/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2

InChI_3D 1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/b10-6+

AuxInfo 1/0/N:3,2,4,6,7,1,5,9,10,8/rA:27nCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s4;w1s5;s6;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;/rC:;-.5,-.866,0;-1,-1.7321,0;.5,2.5981,0;0,1.7321,0;-1.5,-2.5981,0;1,3.4641,0;-.5,.866,0;-2,-3.4641,0;1.5,4.3301,0;.5,0,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.433,1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;.567,3.7141,0;1.433,3.2141,0;-1.75,-3.8971,0;-2.5,-3.4641,0;1.25,4.7631,0;2,4.3301,0;

Duplicates ChEBI48007_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48007_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48007_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48007_p0.sdf

Formula	C₇H₁₇N₃
MW	143.23
InChIKey	YAVLYBVKPXLZEQ-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	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	1.5455
PSA	64.4
MR	44.8628
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.76127
PM7_Total_Energy_ev	-1647.55845
PM7_Electronic_Energy_ev	-8723.14622
PM7_Dipole_Debye	4.19137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.503
PM7_LUMO_Energy_ev	0.726
PM7_COSMO_Area_square_ang	216.14
PM7_COSMO_Volue_cubic_ang	207.19
PM7_Electron_Affinity_ev	-0.726
PM7_Ionization_Energy_ev	9.503
PM7_Energy_Gap_ev	10.229
PM7_Global_Hardness_ev	5.1145
PM7_Global_Softness_ev	0.19552253397204028
PM7_Chemical_Potential_ev	-4.3885
PM7_Electronigativity_ev	4.3885
PM7_Back_Donation_Energy_ev	-1.278625
PM7_Electrophilicity_ev	1.8827776175579236
OPENEYE_Name	(4~{E})-4-(3-aminopropylimino)butan-1-amine
SMILES	C(=NCCCN)CCCN
Canonical_SMILES	NCCC/N=C/CCCN
InChI	1/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2
InChI_3D	1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/b10-6+
AuxInfo	1/0/N:3,2,4,6,7,1,5,9,10,8/rA:27nCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s4;w1s5;s6;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;/rC:;-.5,-.866,0;-1,-1.7321,0;.5,2.5981,0;0,1.7321,0;-1.5,-2.5981,0;1,3.4641,0;-.5,.866,0;-2,-3.4641,0;1.5,4.3301,0;.5,0,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.433,1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;.567,3.7141,0;1.433,3.2141,0;-1.75,-3.8971,0;-2.5,-3.4641,0;1.25,4.7631,0;2,4.3301,0;
Duplicates	ChEBI48007_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48007_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48007_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48007_p0.sdf