CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34384 (10913)

Formula C₁₂H₁₂N₂O

MW 200.24

InChIKey HLBLWEWZXPIGSM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 3.8057

PSA 61.27

MR 61.7668

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.65944

PM7_Total_Energy_ev -2302.95622

PM7_Electronic_Energy_ev -13576.15734

PM7_Dipole_Debye 3.35255

PM7_Point_Group C2

PM7_HOMO_Energy_ev -7.922

PM7_LUMO_Energy_ev 0.18

PM7_COSMO_Area_square_ang 236.04

PM7_COSMO_Volue_cubic_ang 244.48

PM7_Electron_Affinity_ev -0.18

PM7_Ionization_Energy_ev 7.922

PM7_Energy_Gap_ev 8.102

PM7_Global_Hardness_ev 4.051

PM7_Global_Softness_ev 0.24685262898049865

PM7_Chemical_Potential_ev -3.871

PM7_Electronigativity_ev 3.871

PM7_Back_Donation_Energy_ev -1.01275

PM7_Electrophilicity_ev 1.8494990125894841

OPENEYE_Name 4-(4-aminophenoxy)aniline

SMILES c1cc(ccc1N)Oc2ccc(cc2)N

Canonical_SMILES Nc1ccc(cc1)Oc1ccc(cc1)N

InChI 1/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2

InChI_3D 1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/rA:27nCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;0,-1,0;-3.4731,5.7656,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;.433,-1.25,0;-.433,-1.25,0;-3.9061,5.5156,0;-3.4731,6.2656,0;

Duplicates ChEBI34384

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34384.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34384.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34384.sdf

Formula	C₁₂H₁₂N₂O
MW	200.24
InChIKey	HLBLWEWZXPIGSM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	3.8057
PSA	61.27
MR	61.7668
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.65944
PM7_Total_Energy_ev	-2302.95622
PM7_Electronic_Energy_ev	-13576.15734
PM7_Dipole_Debye	3.35255
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-7.922
PM7_LUMO_Energy_ev	0.18
PM7_COSMO_Area_square_ang	236.04
PM7_COSMO_Volue_cubic_ang	244.48
PM7_Electron_Affinity_ev	-0.18
PM7_Ionization_Energy_ev	7.922
PM7_Energy_Gap_ev	8.102
PM7_Global_Hardness_ev	4.051
PM7_Global_Softness_ev	0.24685262898049865
PM7_Chemical_Potential_ev	-3.871
PM7_Electronigativity_ev	3.871
PM7_Back_Donation_Energy_ev	-1.01275
PM7_Electrophilicity_ev	1.8494990125894841
OPENEYE_Name	4-(4-aminophenoxy)aniline
SMILES	c1cc(ccc1N)Oc2ccc(cc2)N
Canonical_SMILES	Nc1ccc(cc1)Oc1ccc(cc1)N
InChI	1/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2
InChI_3D	1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/rA:27nCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;0,-1,0;-3.4731,5.7656,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;.433,-1.25,0;-.433,-1.25,0;-3.9061,5.5156,0;-3.4731,6.2656,0;
Duplicates	ChEBI34384
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34384.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34384.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34384.sdf