CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37825 (12172)

Formula C₇H₉N

MW 107.15

InChIKey RZXMPPFPUUCRFN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 0

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 1.48

logP 2.1584

PSA 26.02

MR 35.8124

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.48186

PM7_Total_Energy_ev -1167.59791

PM7_Electronic_Energy_ev -5436.79717

PM7_Dipole_Debye 1.27078

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.15

PM7_LUMO_Energy_ev 0.386

PM7_COSMO_Area_square_ang 152.31

PM7_COSMO_Volue_cubic_ang 144.88

PM7_Electron_Affinity_ev -0.386

PM7_Ionization_Energy_ev 8.15

PM7_Energy_Gap_ev 8.536

PM7_Global_Hardness_ev 4.268

PM7_Global_Softness_ev 0.23430178069353327

PM7_Chemical_Potential_ev -3.882

PM7_Electronigativity_ev 3.882

PM7_Back_Donation_Energy_ev -1.067

PM7_Electrophilicity_ev 1.765455014058107

OPENEYE_Name 4-methylaniline

SMILES c1cc(ccc1C)N

Canonical_SMILES Cc1ccc(cc1)N

InChI 1/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3

InChI_3D 1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8/E:(2,3)(4,5)/rA:17nCCCCCCCNHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI37825

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37825.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37825.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37825.sdf

Formula	C₇H₉N
MW	107.15
InChIKey	RZXMPPFPUUCRFN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	0
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	1.48
logP	2.1584
PSA	26.02
MR	35.8124
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.48186
PM7_Total_Energy_ev	-1167.59791
PM7_Electronic_Energy_ev	-5436.79717
PM7_Dipole_Debye	1.27078
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.15
PM7_LUMO_Energy_ev	0.386
PM7_COSMO_Area_square_ang	152.31
PM7_COSMO_Volue_cubic_ang	144.88
PM7_Electron_Affinity_ev	-0.386
PM7_Ionization_Energy_ev	8.15
PM7_Energy_Gap_ev	8.536
PM7_Global_Hardness_ev	4.268
PM7_Global_Softness_ev	0.23430178069353327
PM7_Chemical_Potential_ev	-3.882
PM7_Electronigativity_ev	3.882
PM7_Back_Donation_Energy_ev	-1.067
PM7_Electrophilicity_ev	1.765455014058107
OPENEYE_Name	4-methylaniline
SMILES	c1cc(ccc1C)N
Canonical_SMILES	Cc1ccc(cc1)N
InChI	1/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3
InChI_3D	1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8/E:(2,3)(4,5)/rA:17nCCCCCCCNHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI37825
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37825.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37825.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37825.sdf