CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38880_p0 (12530)

Formula C₉H₂₁N

MW 143.27

InChIKey YFTHZRPMJXBUME-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 2.5184

PSA 3.24

MR 48.273

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.42764

PM7_Total_Energy_ev -1575.74087

PM7_Electronic_Energy_ev -9608.65296

PM7_Dipole_Debye 1.49878

PM7_Point_Group C3

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev 2.901

PM7_COSMO_Area_square_ang 223.18

PM7_COSMO_Volue_cubic_ang 227.99

PM7_Electron_Affinity_ev -2.901

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 11.515

PM7_Global_Hardness_ev 5.7575

PM7_Global_Softness_ev 0.17368649587494572

PM7_Chemical_Potential_ev -2.8565

PM7_Electronigativity_ev 2.8565

PM7_Back_Donation_Energy_ev -1.439375

PM7_Electrophilicity_ev 0.7086054928354321

OPENEYE_Name ~{N},~{N}-dipropylpropan-1-amine

SMILES CCCN(CCC)CCC

Canonical_SMILES CCCN(CCC)CCC

InChI 1/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3

InChI_3D 1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3)(4,5,6)(7,8,9)/rA:31nCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;2.5981,4.5,0;-2.5981,4.5,0;0,1,0;1.7321,4,0;-1.7321,4,0;0,2,0;.866,3.5,0;-.866,3.5,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;2.8481,4.067,0;2.3481,4.933,0;3.0311,4.75,0;-2.8481,4.067,0;-2.3481,4.933,0;-3.0311,4.75,0;-.5,1,0;.5,1,0;1.4821,4.433,0;1.9821,3.567,0;-1.4821,4.433,0;-1.9821,3.567,0;.5,2,0;-.5,2,0;.616,3.933,0;1.116,3.067,0;-1.116,3.067,0;-.616,3.933,0;

Duplicates ChEBI38880_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38880_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38880_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38880_p0.sdf

Formula	C₉H₂₁N
MW	143.27
InChIKey	YFTHZRPMJXBUME-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	2.5184
PSA	3.24
MR	48.273
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.42764
PM7_Total_Energy_ev	-1575.74087
PM7_Electronic_Energy_ev	-9608.65296
PM7_Dipole_Debye	1.49878
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	2.901
PM7_COSMO_Area_square_ang	223.18
PM7_COSMO_Volue_cubic_ang	227.99
PM7_Electron_Affinity_ev	-2.901
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	11.515
PM7_Global_Hardness_ev	5.7575
PM7_Global_Softness_ev	0.17368649587494572
PM7_Chemical_Potential_ev	-2.8565
PM7_Electronigativity_ev	2.8565
PM7_Back_Donation_Energy_ev	-1.439375
PM7_Electrophilicity_ev	0.7086054928354321
OPENEYE_Name	~{N},~{N}-dipropylpropan-1-amine
SMILES	CCCN(CCC)CCC
Canonical_SMILES	CCCN(CCC)CCC
InChI	1/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3
InChI_3D	1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3)(4,5,6)(7,8,9)/rA:31nCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;2.5981,4.5,0;-2.5981,4.5,0;0,1,0;1.7321,4,0;-1.7321,4,0;0,2,0;.866,3.5,0;-.866,3.5,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;2.8481,4.067,0;2.3481,4.933,0;3.0311,4.75,0;-2.8481,4.067,0;-2.3481,4.933,0;-3.0311,4.75,0;-.5,1,0;.5,1,0;1.4821,4.433,0;1.9821,3.567,0;-1.4821,4.433,0;-1.9821,3.567,0;.5,2,0;-.5,2,0;.616,3.933,0;1.116,3.067,0;-1.116,3.067,0;-.616,3.933,0;
Duplicates	ChEBI38880_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38880_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38880_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38880_p0.sdf