CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110202_p0 (11015)

Formula C₂₁H₂₀ClN₃O

MW 365.86

InChIKey GTXCZZVIMWLREM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 4.9495

PSA 61.03

MR 105.712

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.46105

PM7_Total_Energy_ev -3968.58727

PM7_Electronic_Energy_ev -30600.8965

PM7_Dipole_Debye 3.78819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.513

PM7_LUMO_Energy_ev -1.161

PM7_COSMO_Area_square_ang 398.08

PM7_COSMO_Volue_cubic_ang 443.94

PM7_Electron_Affinity_ev 1.161

PM7_Ionization_Energy_ev 9.513

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -5.337

PM7_Electronigativity_ev 5.337

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 3.41038900862069

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

SMILES c1ccc(cc1)CC(COc2cc(c(nc2)Cl)C=Cc3ccncc3)N

Canonical_SMILES N[C@@H](Cc1ccccc1)COc1cnc(c(c1)/C=C/c1ccncc1)Cl

InChI 1/C21H20ClN3O/c22-21-18(7-6-16-8-10-24-11-9-16)13-20(14-25-21)26-15-19(23)12-17-4-2-1-3-5-17/h1-11,13-14,19H,12,15,23H2

InChI_3D 1S/C21H20ClN3O/c22-21-18(7-6-16-8-10-24-11-9-16)13-20(14-25-21)26-15-19(23)12-17-4-2-1-3-5-17/h1-11,13-14,19H,12,15,23H2/b7-6+/t19-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,17,18,6,7,9,10,19,8,11,20,12,14,13,21,15,16,26,24,22,23,25/E:(2,3)(4,5)(8,9)(10,11)/rA:46cCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;;s6d7;d8;d4s5;s8d11;s13;s12;s13w17;s14;;s19s20;s9d10;s11d16;s21;s15s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s18;s19;s19;s20;s20;s21;s24;s24;/rC:-6.0675,-1.4785,0;-5.2015,-.9785,0;-6.0733,-2.4785,0;-4.3324,-1.4836,0;-5.2043,-2.9836,0;-.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;-4.3294,-2.4887,0;-.0037,-4.0013,0;1.7358,-3.0039,0;0,-1,0;.866,-1.5,0;-3.4648,-2.9912,0;-1.7357,-3.9963,0;-2.6003,-3.4938,0;0,2.0104,0;1.7403,-4.009,0;-2.0978,-2.6292,0;-.8711,-4.4988,0;2.6011,-2.5026,0;-6.4998,-1.2272,0;-5.2008,-.4785,0;-6.5074,-2.7266,0;-3.8994,-1.2336,0;-5.2072,-3.4836,0;-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;-1.4844,-3.564,0;-1.987,-4.4286,0;-2.8515,-3.926,0;-2.3465,-2.1954,0;-1.5978,-2.6306,0;

Duplicates CHEMBL110202_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110202_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110202_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110202_p0.sdf

Formula	C₂₁H₂₀ClN₃O
MW	365.86
InChIKey	GTXCZZVIMWLREM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	4.9495
PSA	61.03
MR	105.712
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.46105
PM7_Total_Energy_ev	-3968.58727
PM7_Electronic_Energy_ev	-30600.8965
PM7_Dipole_Debye	3.78819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.513
PM7_LUMO_Energy_ev	-1.161
PM7_COSMO_Area_square_ang	398.08
PM7_COSMO_Volue_cubic_ang	443.94
PM7_Electron_Affinity_ev	1.161
PM7_Ionization_Energy_ev	9.513
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-5.337
PM7_Electronigativity_ev	5.337
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	3.41038900862069
OPENEYE_Name	(2~{S})-1-[[6-chloro-5-[(~{E})-2-(4-pyridyl)vinyl]-3-pyridyl]oxy]-3-phenyl-propan-2-amine
SMILES	c1ccc(cc1)CC(COc2cc(c(nc2)Cl)C=Cc3ccncc3)N
Canonical_SMILES	N[C@@H](Cc1ccccc1)COc1cnc(c(c1)/C=C/c1ccncc1)Cl
InChI	1/C21H20ClN3O/c22-21-18(7-6-16-8-10-24-11-9-16)13-20(14-25-21)26-15-19(23)12-17-4-2-1-3-5-17/h1-11,13-14,19H,12,15,23H2
InChI_3D	1S/C21H20ClN3O/c22-21-18(7-6-16-8-10-24-11-9-16)13-20(14-25-21)26-15-19(23)12-17-4-2-1-3-5-17/h1-11,13-14,19H,12,15,23H2/b7-6+/t19-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,17,18,6,7,9,10,19,8,11,20,12,14,13,21,15,16,26,24,22,23,25/E:(2,3)(4,5)(8,9)(10,11)/rA:46cCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;;s6d7;d8;d4s5;s8d11;s13;s12;s13w17;s14;;s19s20;s9d10;s11d16;s21;s15s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s18;s19;s19;s20;s20;s21;s24;s24;/rC:-6.0675,-1.4785,0;-5.2015,-.9785,0;-6.0733,-2.4785,0;-4.3324,-1.4836,0;-5.2043,-2.9836,0;-.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;-4.3294,-2.4887,0;-.0037,-4.0013,0;1.7358,-3.0039,0;0,-1,0;.866,-1.5,0;-3.4648,-2.9912,0;-1.7357,-3.9963,0;-2.6003,-3.4938,0;0,2.0104,0;1.7403,-4.009,0;-2.0978,-2.6292,0;-.8711,-4.4988,0;2.6011,-2.5026,0;-6.4998,-1.2272,0;-5.2008,-.4785,0;-6.5074,-2.7266,0;-3.8994,-1.2336,0;-5.2072,-3.4836,0;-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;-1.4844,-3.564,0;-1.987,-4.4286,0;-2.8515,-3.926,0;-2.3465,-2.1954,0;-1.5978,-2.6306,0;
Duplicates	CHEMBL110202_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110202_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110202_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110202_p0.sdf