CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184419_p0 (99140)

Formula C₇H₁₇N

MW 115.22

InChIKey SQGSVBHTFQOZDL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.0329

PSA 12.03

MR 38.5647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.1042

PM7_Total_Energy_ev -1276.05856

PM7_Electronic_Energy_ev -6782.71822

PM7_Dipole_Debye 1.65581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev 3.2

PM7_COSMO_Area_square_ang 189.04

PM7_COSMO_Volue_cubic_ang 183.36

PM7_Electron_Affinity_ev -3.2

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 12.06

PM7_Global_Hardness_ev 6.03

PM7_Global_Softness_ev 0.16583747927031509

PM7_Chemical_Potential_ev -2.83

PM7_Electronigativity_ev 2.83

PM7_Back_Donation_Energy_ev -1.5075

PM7_Electrophilicity_ev 0.6640878938640132

OPENEYE_Name 2-methyl-~{N}-propyl-propan-1-amine

SMILES CCCNCC(C)C

Canonical_SMILES CCCNCC(C)C

InChI 1/C7H17N/c1-4-5-8-6-7(2)3/h7-8H,4-6H2,1-3H3

InChI_3D 1S/C7H17N/c1-4-5-8-6-7(2)3/h7-8H,4-6H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(2,3)/rA:25nCCCCCCCNHHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s2s3s6;s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;2.2321,3.134,0;2.5981,4.5,0;0,1,0;0,2,0;.866,3.5,0;1.7321,4,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;1.799,2.884,0;2.6651,3.384,0;2.4821,2.701,0;2.8481,4.067,0;2.3481,4.933,0;3.0311,4.75,0;-.5,1,0;.5,1,0;.5,2,0;-.5,2,0;.616,3.933,0;1.116,3.067,0;1.4821,4.433,0;-.433,3.25,0;

Duplicates ChEBI184419_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184419_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184419_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184419_p0.sdf

Formula	C₇H₁₇N
MW	115.22
InChIKey	SQGSVBHTFQOZDL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.0329
PSA	12.03
MR	38.5647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.1042
PM7_Total_Energy_ev	-1276.05856
PM7_Electronic_Energy_ev	-6782.71822
PM7_Dipole_Debye	1.65581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	3.2
PM7_COSMO_Area_square_ang	189.04
PM7_COSMO_Volue_cubic_ang	183.36
PM7_Electron_Affinity_ev	-3.2
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	12.06
PM7_Global_Hardness_ev	6.03
PM7_Global_Softness_ev	0.16583747927031509
PM7_Chemical_Potential_ev	-2.83
PM7_Electronigativity_ev	2.83
PM7_Back_Donation_Energy_ev	-1.5075
PM7_Electrophilicity_ev	0.6640878938640132
OPENEYE_Name	2-methyl-~{N}-propyl-propan-1-amine
SMILES	CCCNCC(C)C
Canonical_SMILES	CCCNCC(C)C
InChI	1/C7H17N/c1-4-5-8-6-7(2)3/h7-8H,4-6H2,1-3H3
InChI_3D	1S/C7H17N/c1-4-5-8-6-7(2)3/h7-8H,4-6H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(2,3)/rA:25nCCCCCCCNHHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s2s3s6;s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;2.2321,3.134,0;2.5981,4.5,0;0,1,0;0,2,0;.866,3.5,0;1.7321,4,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;1.799,2.884,0;2.6651,3.384,0;2.4821,2.701,0;2.8481,4.067,0;2.3481,4.933,0;3.0311,4.75,0;-.5,1,0;.5,1,0;.5,2,0;-.5,2,0;.616,3.933,0;1.116,3.067,0;1.4821,4.433,0;-.433,3.25,0;
Duplicates	ChEBI184419_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184419_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184419_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184419_p0.sdf