CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190986 (104852)

Formula C₁₀H₁₅N

MW 149.24

InChIKey HDVUPIFFKAHPJY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 3.1926

PSA 26.02

MR 50.2334

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.83441

PM7_Total_Energy_ev -1617.42031

PM7_Electronic_Energy_ev -9256.75128

PM7_Dipole_Debye 1.96958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.211

PM7_LUMO_Energy_ev 0.415

PM7_COSMO_Area_square_ang 206.72

PM7_COSMO_Volue_cubic_ang 211.68

PM7_Electron_Affinity_ev -0.415

PM7_Ionization_Energy_ev 8.211

PM7_Energy_Gap_ev 8.626

PM7_Global_Hardness_ev 4.313

PM7_Global_Softness_ev 0.23185717597959657

PM7_Chemical_Potential_ev -3.898

PM7_Electronigativity_ev 3.898

PM7_Back_Donation_Energy_ev -1.07825

PM7_Electrophilicity_ev 1.761465801066543

OPENEYE_Name 2-butylaniline

SMILES c1ccc(c(c1)CCCC)N

Canonical_SMILES CCCCc1ccccc1N

InChI 1/C10H15N/c1-2-3-6-9-7-4-5-8-10(9)11/h4-5,7-8H,2-3,6,11H2,1H3

InChI_3D 1S/C10H15N/c1-2-3-6-9-7-4-5-8-10(9)11/h4-5,7-8H,2-3,6,11H2,1H3

AuxInfo 1/0/N:7,9,10,1,2,8,3,4,5,6,11/rA:26nCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7;s8s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.0888,3.9262,0;4.5862,3.0587,0;4.7712,3.7412,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7187,2.5613,0;3.2213,3.4288,0;2.3538,2.9313,0;2.8512,2.0638,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI190986

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190986.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190986.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190986.sdf

Formula	C₁₀H₁₅N
MW	149.24
InChIKey	HDVUPIFFKAHPJY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	3.1926
PSA	26.02
MR	50.2334
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.83441
PM7_Total_Energy_ev	-1617.42031
PM7_Electronic_Energy_ev	-9256.75128
PM7_Dipole_Debye	1.96958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.211
PM7_LUMO_Energy_ev	0.415
PM7_COSMO_Area_square_ang	206.72
PM7_COSMO_Volue_cubic_ang	211.68
PM7_Electron_Affinity_ev	-0.415
PM7_Ionization_Energy_ev	8.211
PM7_Energy_Gap_ev	8.626
PM7_Global_Hardness_ev	4.313
PM7_Global_Softness_ev	0.23185717597959657
PM7_Chemical_Potential_ev	-3.898
PM7_Electronigativity_ev	3.898
PM7_Back_Donation_Energy_ev	-1.07825
PM7_Electrophilicity_ev	1.761465801066543
OPENEYE_Name	2-butylaniline
SMILES	c1ccc(c(c1)CCCC)N
Canonical_SMILES	CCCCc1ccccc1N
InChI	1/C10H15N/c1-2-3-6-9-7-4-5-8-10(9)11/h4-5,7-8H,2-3,6,11H2,1H3
InChI_3D	1S/C10H15N/c1-2-3-6-9-7-4-5-8-10(9)11/h4-5,7-8H,2-3,6,11H2,1H3
AuxInfo	1/0/N:7,9,10,1,2,8,3,4,5,6,11/rA:26nCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7;s8s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.0888,3.9262,0;4.5862,3.0587,0;4.7712,3.7412,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7187,2.5613,0;3.2213,3.4288,0;2.3538,2.9313,0;2.8512,2.0638,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI190986
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190986.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190986.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190986.sdf