CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187290 (2529184)

Formula C₂₀H₂₀Cl₂N₂

MW 359.3

InChIKey DAVVCRNVOTWDJL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.5

logP 5.6734

PSA 6.48

MR 108.119

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.25153

PM7_Total_Energy_ev -3632.34612

PM7_Electronic_Energy_ev -29987.64348

PM7_Dipole_Debye 9.53819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.048

PM7_LUMO_Energy_ev 0.012

PM7_COSMO_Area_square_ang 348.4

PM7_COSMO_Volue_cubic_ang 409.9

PM7_Electron_Affinity_ev -0.012

PM7_Ionization_Energy_ev 8.048

PM7_Energy_Gap_ev 8.06

PM7_Global_Hardness_ev 4.03

PM7_Global_Softness_ev 0.24813895781637718

PM7_Chemical_Potential_ev -4.018

PM7_Electronigativity_ev 4.018

PM7_Back_Donation_Energy_ev -1.0075

PM7_Electrophilicity_ev 2.0030178660049627

OPENEYE_Name (6~{S},7~{R},11~{R})-14-chloro-10-(4-chlorophenyl)-2,10-diazatetracyclo[10.4.0.0^{2,6}.0^{7,11}]hexadeca-1(12),13,15-triene

SMILES c1cc(ccc1N2CCC3C2c4cc(ccc4N5C3CCC5)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)N1CC[C@H]2[C@@H]1c1cc(Cl)ccc1N1[C@H]2CCC1

InChI 1/C20H20Cl2N2/c21-13-3-6-15(7-4-13)23-11-9-16-18-2-1-10-24(18)19-8-5-14(22)12-17(19)20(16)23/h3-8,12,16,18,20H,1-2,9-11H2

InChI_3D 1S/C20H20Cl2N2/c21-13-3-6-15(7-4-13)23-11-9-16-18-2-1-10-24(18)19-8-5-14(22)12-17(19)20(16)23/h3-8,12,16,18,20H,1-2,9-11H2/t16-,18+,20-/m1/s1

AuxInfo 1/0/N:13,14,4,5,6,1,2,3,15,16,17,7,11,12,9,19,8,20,10,18,23,24,21,22/E:(3,4)(6,7)/rA:44cCCCCCCCCCCCCCCCCCCCCNNClClHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;;s13;;s13;s15;s8;s15s18;s14s19;s9s17s18;s10s16s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-3.4344,-2.6651,0;-.8675,1.5027,0;.8675,1.5027,0;-3.7435,-1.7141,0;-2.0962,-1.1788,0;-1.7872,-2.1299,0;;-2.4563,-2.873,0;0,2.0104,0;-3.0743,-.9709,0;-1.9781,-5.4332,0;-1.0646,-5.0265,0;.5,-3.2888,0;-2.6473,-4.6901,0;.809,-2.3378,0;-.809,-2.3378,0;-.5,-3.2888,0;-1.1691,-4.032,0;0,-1.75,0;-2.1473,-3.8241,0;0,3.0104,0;-3.3833,-.0198,0;-1.3001,.2469,0;1.3001,.2469,0;-3.769,-3.0367,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.2325,-1.6101,0;-1.7616,-.8072,0;-1.7281,-5.8663,0;-2.3827,-5.7271,0;-.5755,-4.9226,0;-.9101,-5.502,0;.9891,-3.3928,0;.4477,-3.7861,0;-2.9818,-5.0617,0;-3.0518,-4.3962,0;1.059,-1.9048,0;1.2658,-2.5412,0;-.913,-1.8487,0;-.9891,-3.1849,0;-.6936,-4.1865,0;

Duplicates CHEMBL5187290

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187290.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187290.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187290.sdf

Formula	C₂₀H₂₀Cl₂N₂
MW	359.3
InChIKey	DAVVCRNVOTWDJL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.5
logP	5.6734
PSA	6.48
MR	108.119
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.25153
PM7_Total_Energy_ev	-3632.34612
PM7_Electronic_Energy_ev	-29987.64348
PM7_Dipole_Debye	9.53819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.048
PM7_LUMO_Energy_ev	0.012
PM7_COSMO_Area_square_ang	348.4
PM7_COSMO_Volue_cubic_ang	409.9
PM7_Electron_Affinity_ev	-0.012
PM7_Ionization_Energy_ev	8.048
PM7_Energy_Gap_ev	8.06
PM7_Global_Hardness_ev	4.03
PM7_Global_Softness_ev	0.24813895781637718
PM7_Chemical_Potential_ev	-4.018
PM7_Electronigativity_ev	4.018
PM7_Back_Donation_Energy_ev	-1.0075
PM7_Electrophilicity_ev	2.0030178660049627
OPENEYE_Name	(6~{S},7~{R},11~{R})-14-chloro-10-(4-chlorophenyl)-2,10-diazatetracyclo[10.4.0.0^{2,6}.0^{7,11}]hexadeca-1(12),13,15-triene
SMILES	c1cc(ccc1N2CCC3C2c4cc(ccc4N5C3CCC5)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)N1CC[C@H]2[C@@H]1c1cc(Cl)ccc1N1[C@H]2CCC1
InChI	1/C20H20Cl2N2/c21-13-3-6-15(7-4-13)23-11-9-16-18-2-1-10-24(18)19-8-5-14(22)12-17(19)20(16)23/h3-8,12,16,18,20H,1-2,9-11H2
InChI_3D	1S/C20H20Cl2N2/c21-13-3-6-15(7-4-13)23-11-9-16-18-2-1-10-24(18)19-8-5-14(22)12-17(19)20(16)23/h3-8,12,16,18,20H,1-2,9-11H2/t16-,18+,20-/m1/s1
AuxInfo	1/0/N:13,14,4,5,6,1,2,3,15,16,17,7,11,12,9,19,8,20,10,18,23,24,21,22/E:(3,4)(6,7)/rA:44cCCCCCCCCCCCCCCCCCCCCNNClClHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;;s13;;s13;s15;s8;s15s18;s14s19;s9s17s18;s10s16s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-3.4344,-2.6651,0;-.8675,1.5027,0;.8675,1.5027,0;-3.7435,-1.7141,0;-2.0962,-1.1788,0;-1.7872,-2.1299,0;;-2.4563,-2.873,0;0,2.0104,0;-3.0743,-.9709,0;-1.9781,-5.4332,0;-1.0646,-5.0265,0;.5,-3.2888,0;-2.6473,-4.6901,0;.809,-2.3378,0;-.809,-2.3378,0;-.5,-3.2888,0;-1.1691,-4.032,0;0,-1.75,0;-2.1473,-3.8241,0;0,3.0104,0;-3.3833,-.0198,0;-1.3001,.2469,0;1.3001,.2469,0;-3.769,-3.0367,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.2325,-1.6101,0;-1.7616,-.8072,0;-1.7281,-5.8663,0;-2.3827,-5.7271,0;-.5755,-4.9226,0;-.9101,-5.502,0;.9891,-3.3928,0;.4477,-3.7861,0;-2.9818,-5.0617,0;-3.0518,-4.3962,0;1.059,-1.9048,0;1.2658,-2.5412,0;-.913,-1.8487,0;-.9891,-3.1849,0;-.6936,-4.1865,0;
Duplicates	CHEMBL5187290
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187290.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187290.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187290.sdf