CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183339 (98155)

Formula C₉H₁₃N

MW 135.21

InChIKey YKOLZVXSPGIIBJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

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 2.27

logP 2.9734

PSA 26.02

MR 45.4264

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.50886

PM7_Total_Energy_ev -1467.39617

PM7_Electronic_Energy_ev -8112.07856

PM7_Dipole_Debye 1.91869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.21

PM7_LUMO_Energy_ev 0.445

PM7_COSMO_Area_square_ang 183.15

PM7_COSMO_Volue_cubic_ang 187.89

PM7_Electron_Affinity_ev -0.445

PM7_Ionization_Energy_ev 8.21

PM7_Energy_Gap_ev 8.655

PM7_Global_Hardness_ev 4.3275

PM7_Global_Softness_ev 0.23108030040439054

PM7_Chemical_Potential_ev -3.8825

PM7_Electronigativity_ev 3.8825

PM7_Back_Donation_Energy_ev -1.081875

PM7_Electrophilicity_ev 1.7416298382437898

OPENEYE_Name 2-isopropylaniline

SMILES c1ccc(c(c1)C(C)C)N

Canonical_SMILES CC(c1ccccc1N)C

InChI 1/C9H13N/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,10H2,1-2H3

InChI_3D 1S/C9H13N/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,10H2,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,9,5,6,10/E:(1,2)/rA:23nCCCCCCCCCNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5s7s8;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.8831,1.5057,0;3.2531,2.8707,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;2.1369,2.807,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI183339

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183339.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183339.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183339.sdf

Formula	C₉H₁₃N
MW	135.21
InChIKey	YKOLZVXSPGIIBJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
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	2.27
logP	2.9734
PSA	26.02
MR	45.4264
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.50886
PM7_Total_Energy_ev	-1467.39617
PM7_Electronic_Energy_ev	-8112.07856
PM7_Dipole_Debye	1.91869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.21
PM7_LUMO_Energy_ev	0.445
PM7_COSMO_Area_square_ang	183.15
PM7_COSMO_Volue_cubic_ang	187.89
PM7_Electron_Affinity_ev	-0.445
PM7_Ionization_Energy_ev	8.21
PM7_Energy_Gap_ev	8.655
PM7_Global_Hardness_ev	4.3275
PM7_Global_Softness_ev	0.23108030040439054
PM7_Chemical_Potential_ev	-3.8825
PM7_Electronigativity_ev	3.8825
PM7_Back_Donation_Energy_ev	-1.081875
PM7_Electrophilicity_ev	1.7416298382437898
OPENEYE_Name	2-isopropylaniline
SMILES	c1ccc(c(c1)C(C)C)N
Canonical_SMILES	CC(c1ccccc1N)C
InChI	1/C9H13N/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,10H2,1-2H3
InChI_3D	1S/C9H13N/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,10H2,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,9,5,6,10/E:(1,2)/rA:23nCCCCCCCCCNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5s7s8;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.8831,1.5057,0;3.2531,2.8707,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;2.1369,2.807,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI183339
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183339.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183339.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183339.sdf