CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112316_p0 (13487)

Formula C₁₈H₂₂ClN₃O

MW 331.84

InChIKey GBPSHMAZWFPCHG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 7

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 4.06

logP 4.0194

PSA 38.25

MR 95.835

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.76532

PM7_Total_Energy_ev -3627.30115

PM7_Electronic_Energy_ev -26975.63669

PM7_Dipole_Debye 4.63206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -1.112

PM7_COSMO_Area_square_ang 374.36

PM7_COSMO_Volue_cubic_ang 412.02

PM7_Electron_Affinity_ev 1.112

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -5.0855

PM7_Electronigativity_ev 5.0855

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 3.254348842330439

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

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

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

InChI 1/C18H22ClN3O/c1-4-16(22(2)3)13-23-17-11-15(18(19)21-12-17)6-5-14-7-9-20-10-8-14/h5-12,16H,4,13H2,1-3H3

InChI_3D 1S/C18H22ClN3O/c1-4-16(22(2)3)13-23-17-11-15(18(19)21-12-17)6-5-14-7-9-20-10-8-14/h5-12,16H,4,13H2,1-3H3/b6-5+/t16-/m0/s1

AuxInfo 1/0/N:13,14,15,16,11,12,1,2,4,5,3,6,17,7,8,18,9,10,23,19,20,21,22/E:(2,3)(7,8)(9,10)/rA:45cCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;s1d2;d3;s3d6;s8;s7;s8w11;;;;s13;;s16s17;s4d5;s6d10;s14s15s18;s9s17;s10;s1;s2;s3;s4;s5;s6;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;/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;-2.9623,-2.1267,0;-4.1028,-4.3554,0;-2.6053,-5.2258,0;-3.4648,-2.9912,0;-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;-2.53,-2.3779,0;-3.3946,-1.8754,0;-2.7111,-1.6944,0;-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;-3.7161,-3.4235,0;-3.8971,-2.74,0;-1.987,-4.4286,0;-1.4844,-3.564,0;-2.349,-3.0615,0;

Duplicates CHEMBL112316_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112316_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112316_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112316_p0.sdf

Formula	C₁₈H₂₂ClN₃O
MW	331.84
InChIKey	GBPSHMAZWFPCHG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	7
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	4.06
logP	4.0194
PSA	38.25
MR	95.835
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.76532
PM7_Total_Energy_ev	-3627.30115
PM7_Electronic_Energy_ev	-26975.63669
PM7_Dipole_Debye	4.63206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-1.112
PM7_COSMO_Area_square_ang	374.36
PM7_COSMO_Volue_cubic_ang	412.02
PM7_Electron_Affinity_ev	1.112
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-5.0855
PM7_Electronigativity_ev	5.0855
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	3.254348842330439
OPENEYE_Name	(2~{S})-1-[[6-chloro-5-[(~{E})-2-(4-pyridyl)vinyl]-3-pyridyl]oxy]-~{N},~{N}-dimethyl-butan-2-amine
SMILES	c1cnccc1C=Cc2cc(cnc2Cl)OCC(CC)N(C)C
Canonical_SMILES	CC[C@H](N(C)C)COc1cnc(c(c1)/C=C/c1ccncc1)Cl
InChI	1/C18H22ClN3O/c1-4-16(22(2)3)13-23-17-11-15(18(19)21-12-17)6-5-14-7-9-20-10-8-14/h5-12,16H,4,13H2,1-3H3
InChI_3D	1S/C18H22ClN3O/c1-4-16(22(2)3)13-23-17-11-15(18(19)21-12-17)6-5-14-7-9-20-10-8-14/h5-12,16H,4,13H2,1-3H3/b6-5+/t16-/m0/s1
AuxInfo	1/0/N:13,14,15,16,11,12,1,2,4,5,3,6,17,7,8,18,9,10,23,19,20,21,22/E:(2,3)(7,8)(9,10)/rA:45cCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;s1d2;d3;s3d6;s8;s7;s8w11;;;;s13;;s16s17;s4d5;s6d10;s14s15s18;s9s17;s10;s1;s2;s3;s4;s5;s6;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;/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;-2.9623,-2.1267,0;-4.1028,-4.3554,0;-2.6053,-5.2258,0;-3.4648,-2.9912,0;-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;-2.53,-2.3779,0;-3.3946,-1.8754,0;-2.7111,-1.6944,0;-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;-3.7161,-3.4235,0;-3.8971,-2.74,0;-1.987,-4.4286,0;-1.4844,-3.564,0;-2.349,-3.0615,0;
Duplicates	CHEMBL112316_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112316_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112316_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112316_p0.sdf