CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112254_p0 (13417)

Formula C₁₇H₂₀ClN₃O

MW 317.82

InChIKey YZTCVNCIDSECCG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.6293

PSA 38.25

MR 91.028

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.93099

PM7_Total_Energy_ev -3477.39591

PM7_Electronic_Energy_ev -24999.75444

PM7_Dipole_Debye 4.57358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.141

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 357.55

PM7_COSMO_Volue_cubic_ang 391.96

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 9.141

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -5.1275

PM7_Electronigativity_ev 5.1275

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 3.27535271583406

OPENEYE_Name (2~{S})-1-[[6-chloro-5-[(~{E})-2-(4-pyridyl)vinyl]-3-pyridyl]oxy]-~{N},~{N}-dimethyl-propan-2-amine

SMILES c1cnccc1C=Cc2cc(cnc2Cl)OCC(C)N(C)C

Canonical_SMILES CN([C@H](COc1cnc(c(c1)/C=C/c1ccncc1)Cl)C)C

InChI 1/C17H20ClN3O/c1-13(21(2)3)12-22-16-10-15(17(18)20-11-16)5-4-14-6-8-19-9-7-14/h4-11,13H,12H2,1-3H3

InChI_3D 1S/C17H20ClN3O/c1-13(21(2)3)12-22-16-10-15(17(18)20-11-16)5-4-14-6-8-19-9-7-14/h4-11,13H,12H2,1-3H3/b5-4+/t13-/m0/s1

AuxInfo 1/0/N:13,14,15,11,12,1,2,4,5,3,6,16,17,7,8,9,10,22,18,19,20,21/E:(2,3)(6,7)(8,9)/rA:42cCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;s1d2;d3;s3d6;s8;s7;s8w11;;;;;s13s16;s4d5;s6d10;s14s15s17;s9s16;s10;s1;s2;s3;s4;s5;s6;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;.0007,-3.0013,0;-.8675,1.5027,0;.8675,1.5027,0;.8661,-4.5052,0;;.866,-2.5,0;-.0037,-4.0013,0;1.7358,-3.0039,0;0,-1,0;.866,-1.5,0;-3.4648,-2.9912,0;-4.1028,-4.3554,0;-2.6053,-5.2258,0;-1.7357,-3.9963,0;-2.6003,-3.4938,0;0,2.0104,0;1.7403,-4.009,0;-3.1028,-4.3583,0;-.8711,-4.4988,0;2.6011,-2.5026,0;-1.3001,.2469,0;1.3001,.2469,0;-.432,-2.7506,0;-1.3012,1.7514,0;1.3012,1.7514,0;.8639,-5.0052,0;-.433,-1.25,0;1.299,-1.25,0;-3.2136,-2.559,0;-3.7161,-3.4235,0;-3.8971,-2.74,0;-4.1013,-3.8554,0;-4.1042,-4.8554,0;-4.6028,-4.354,0;-3.039,-5.4745,0;-2.1716,-4.9771,0;-2.3566,-5.6595,0;-1.987,-4.4286,0;-1.4844,-3.564,0;-2.349,-3.0615,0;

Duplicates CHEMBL112254_p0;CHEMBL325352_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112254_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112254_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112254_p0.sdf

Formula	C₁₇H₂₀ClN₃O
MW	317.82
InChIKey	YZTCVNCIDSECCG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.6293
PSA	38.25
MR	91.028
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.93099
PM7_Total_Energy_ev	-3477.39591
PM7_Electronic_Energy_ev	-24999.75444
PM7_Dipole_Debye	4.57358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.141
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	357.55
PM7_COSMO_Volue_cubic_ang	391.96
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	9.141
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-5.1275
PM7_Electronigativity_ev	5.1275
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	3.27535271583406
OPENEYE_Name	(2~{S})-1-[[6-chloro-5-[(~{E})-2-(4-pyridyl)vinyl]-3-pyridyl]oxy]-~{N},~{N}-dimethyl-propan-2-amine
SMILES	c1cnccc1C=Cc2cc(cnc2Cl)OCC(C)N(C)C
Canonical_SMILES	CN([C@H](COc1cnc(c(c1)/C=C/c1ccncc1)Cl)C)C
InChI	1/C17H20ClN3O/c1-13(21(2)3)12-22-16-10-15(17(18)20-11-16)5-4-14-6-8-19-9-7-14/h4-11,13H,12H2,1-3H3
InChI_3D	1S/C17H20ClN3O/c1-13(21(2)3)12-22-16-10-15(17(18)20-11-16)5-4-14-6-8-19-9-7-14/h4-11,13H,12H2,1-3H3/b5-4+/t13-/m0/s1
AuxInfo	1/0/N:13,14,15,11,12,1,2,4,5,3,6,16,17,7,8,9,10,22,18,19,20,21/E:(2,3)(6,7)(8,9)/rA:42cCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;s1d2;d3;s3d6;s8;s7;s8w11;;;;;s13s16;s4d5;s6d10;s14s15s17;s9s16;s10;s1;s2;s3;s4;s5;s6;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;.0007,-3.0013,0;-.8675,1.5027,0;.8675,1.5027,0;.8661,-4.5052,0;;.866,-2.5,0;-.0037,-4.0013,0;1.7358,-3.0039,0;0,-1,0;.866,-1.5,0;-3.4648,-2.9912,0;-4.1028,-4.3554,0;-2.6053,-5.2258,0;-1.7357,-3.9963,0;-2.6003,-3.4938,0;0,2.0104,0;1.7403,-4.009,0;-3.1028,-4.3583,0;-.8711,-4.4988,0;2.6011,-2.5026,0;-1.3001,.2469,0;1.3001,.2469,0;-.432,-2.7506,0;-1.3012,1.7514,0;1.3012,1.7514,0;.8639,-5.0052,0;-.433,-1.25,0;1.299,-1.25,0;-3.2136,-2.559,0;-3.7161,-3.4235,0;-3.8971,-2.74,0;-4.1013,-3.8554,0;-4.1042,-4.8554,0;-4.6028,-4.354,0;-3.039,-5.4745,0;-2.1716,-4.9771,0;-2.3566,-5.6595,0;-1.987,-4.4286,0;-1.4844,-3.564,0;-2.349,-3.0615,0;
Duplicates	CHEMBL112254_p0;CHEMBL325352_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112254_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112254_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112254_p0.sdf