CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194686 (107862)

Formula C₁₂H₁₁ClN₂O

MW 234.68

InChIKey NWUYDQMZDDYERT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 3.9991

PSA 48.14

MR 65.1334

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.9033

PM7_Total_Energy_ev -2556.4037

PM7_Electronic_Energy_ev -15582.26781

PM7_Dipole_Debye 4.99767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -0.283

PM7_COSMO_Area_square_ang 253.36

PM7_COSMO_Volue_cubic_ang 268.61

PM7_Electron_Affinity_ev 0.283

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 8.268

PM7_Global_Hardness_ev 4.134

PM7_Global_Softness_ev 0.24189646831156264

PM7_Chemical_Potential_ev -4.417

PM7_Electronigativity_ev 4.417

PM7_Back_Donation_Energy_ev -1.0335

PM7_Electrophilicity_ev 2.3596866231253024

OPENEYE_Name 2-(4-chloro-2-methyl-phenoxy)pyridin-3-amine

SMILES c1cc(c(nc1)Oc2ccc(cc2C)Cl)N

Canonical_SMILES Clc1ccc(c(c1)C)Oc1ncccc1N

InChI 1/C12H11ClN2O/c1-8-7-9(13)4-5-11(8)16-12-10(14)3-2-6-15-12/h2-7H,14H2,1H3

InChI_3D 1S/C12H11ClN2O/c1-8-7-9(13)4-5-11(8)16-12-10(14)3-2-6-15-12/h2-7H,14H2,1H3

AuxInfo 1/0/N:12,1,2,4,3,6,5,7,10,8,9,11,16,14,13,15/rA:27nCCCCCCCCCCCCNNOClHHHHHHHHHHH/rB:d1;;d3;;s1;s5;s2;s3d7;s4d5;d8;s7;d6s11;s8;s9s11;s10;s1;s2;s3;s4;s5;s6;s12;s12;s12;s14;s14;/rC:-.8675,.4975,0;;1.5225,3.8733,0;1.5255,4.8785,0;3.2605,4.8734,0;-.8675,1.5027,0;3.2575,3.8682,0;.8675,.4975,0;2.3886,3.3732,0;2.3945,5.3836,0;.8675,1.5027,0;4.7692,2.9865,0;0,2.0104,0;1.7328,-.0038,0;2.3856,2.3732,0;2.3975,6.3836,0;-1.3001,.2469,0;0,-.5,0;1.0892,3.6239,0;1.0925,5.1285,0;3.695,5.1208,0;-1.3012,1.7514,0;5.0211,3.4184,0;4.5173,2.5546,0;5.2011,2.7346,0;2.1662,.2456,0;1.7321,-.5038,0;

Duplicates ChEBI194686

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194686.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194686.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194686.sdf

Formula	C₁₂H₁₁ClN₂O
MW	234.68
InChIKey	NWUYDQMZDDYERT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	3.9991
PSA	48.14
MR	65.1334
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.9033
PM7_Total_Energy_ev	-2556.4037
PM7_Electronic_Energy_ev	-15582.26781
PM7_Dipole_Debye	4.99767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-0.283
PM7_COSMO_Area_square_ang	253.36
PM7_COSMO_Volue_cubic_ang	268.61
PM7_Electron_Affinity_ev	0.283
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	8.268
PM7_Global_Hardness_ev	4.134
PM7_Global_Softness_ev	0.24189646831156264
PM7_Chemical_Potential_ev	-4.417
PM7_Electronigativity_ev	4.417
PM7_Back_Donation_Energy_ev	-1.0335
PM7_Electrophilicity_ev	2.3596866231253024
OPENEYE_Name	2-(4-chloro-2-methyl-phenoxy)pyridin-3-amine
SMILES	c1cc(c(nc1)Oc2ccc(cc2C)Cl)N
Canonical_SMILES	Clc1ccc(c(c1)C)Oc1ncccc1N
InChI	1/C12H11ClN2O/c1-8-7-9(13)4-5-11(8)16-12-10(14)3-2-6-15-12/h2-7H,14H2,1H3
InChI_3D	1S/C12H11ClN2O/c1-8-7-9(13)4-5-11(8)16-12-10(14)3-2-6-15-12/h2-7H,14H2,1H3
AuxInfo	1/0/N:12,1,2,4,3,6,5,7,10,8,9,11,16,14,13,15/rA:27nCCCCCCCCCCCCNNOClHHHHHHHHHHH/rB:d1;;d3;;s1;s5;s2;s3d7;s4d5;d8;s7;d6s11;s8;s9s11;s10;s1;s2;s3;s4;s5;s6;s12;s12;s12;s14;s14;/rC:-.8675,.4975,0;;1.5225,3.8733,0;1.5255,4.8785,0;3.2605,4.8734,0;-.8675,1.5027,0;3.2575,3.8682,0;.8675,.4975,0;2.3886,3.3732,0;2.3945,5.3836,0;.8675,1.5027,0;4.7692,2.9865,0;0,2.0104,0;1.7328,-.0038,0;2.3856,2.3732,0;2.3975,6.3836,0;-1.3001,.2469,0;0,-.5,0;1.0892,3.6239,0;1.0925,5.1285,0;3.695,5.1208,0;-1.3012,1.7514,0;5.0211,3.4184,0;4.5173,2.5546,0;5.2011,2.7346,0;2.1662,.2456,0;1.7321,-.5038,0;
Duplicates	ChEBI194686
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194686.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194686.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194686.sdf