CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193492_p0 (2535991)

Formula C₁₉H₂₂Cl₂N₄O₂

MW 409.31

InChIKey CVRGNXKQUJMNME-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.3719

PSA 52.41

MR 107.608

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.24793

PM7_Total_Energy_ev -4497.60377

PM7_Electronic_Energy_ev -36133.11384

PM7_Dipole_Debye 5.54102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.393

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 393.87

PM7_COSMO_Volue_cubic_ang 456.77

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 9.393

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -5.1205

PM7_Electronigativity_ev 5.1205

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 3.068404944411937

OPENEYE_Name (2~{R},4~{S},6~{R})-10-(2,4-dichlorophenyl)-4-(tetrahydropyran-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene

SMILES c1cc(cc(c1c2c3n(nn2)C4CN(CC4OC3)CC5CCOCC5)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)c1nnn2c1CO[C@H]1[C@H]2CN(C1)CC1CCOCC1

InChI 1/C19H22Cl2N4O2/c20-13-1-2-14(15(21)7-13)19-17-11-27-18-10-24(8-12-3-5-26-6-4-12)9-16(18)25(17)23-22-19/h1-2,7,12,16,18H,3-6,8-11H2

InChI_3D 1S/C19H22Cl2N4O2/c20-13-1-2-14(15(21)7-13)19-17-11-27-18-10-24(8-12-3-5-26-6-4-12)9-16(18)25(17)23-22-19/h1-2,7,12,16,18H,3-6,8-11H2/t16-,18-/m1/s1

AuxInfo 1/0/N:2,1,10,11,14,15,3,19,12,13,9,16,5,4,6,17,8,18,7,26,27,20,21,23,22,25,24/E:(3,4)(5,6)/rA:49cCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;s8;;;;;s10;s11;s10s11;s12;s13s17;s16;s7;d20;s8s17s21;s12s13s19;s9s18;s14s15;s5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;/rC:-.4392,2.6443,0;-1.1856,3.3099,0;-2.3442,2.0183,0;-.6464,1.6607,0;-2.137,3.0019,0;-1.6,1.3427,0;.0999,.9951,0;1.077,1.2078,0;1.584,2.0818,0;7.5525,-1.5495,0;5.9227,-2.1445,0;3.2641,-.4148,0;4.0799,.9981,0;7.8972,-2.4938,0;6.2674,-3.0887,0;6.567,-1.3797,0;2.5895,.3345,0;3.0937,1.2078,0;5.0514,-.5047,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;7.2564,-3.2682,0;-2.8804,3.6707,0;-1.8061,.3642,0;.0358,2.8004,0;-1.0825,3.7992,0;-2.8199,1.8643,0;1.1144,2.2535,0;1.6712,2.5741,0;7.551,-1.0495,0;8.0447,-1.4617,0;5.4897,-2.3945,0;5.6017,-1.7612,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;8.3295,-2.2425,0;8.2205,-2.8752,0;6.2659,-3.5887,0;5.7749,-3.1751,0;6.7371,-.9095,0;2.3416,.7687,0;3.3882,1.6119,0;4.8014,-.9377,0;5.3014,-.0717,0;

Duplicates CHEMBL5193492_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193492_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193492_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193492_p0.sdf

Formula	C₁₉H₂₂Cl₂N₄O₂
MW	409.31
InChIKey	CVRGNXKQUJMNME-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.3719
PSA	52.41
MR	107.608
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.24793
PM7_Total_Energy_ev	-4497.60377
PM7_Electronic_Energy_ev	-36133.11384
PM7_Dipole_Debye	5.54102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.393
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	393.87
PM7_COSMO_Volue_cubic_ang	456.77
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	9.393
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-5.1205
PM7_Electronigativity_ev	5.1205
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	3.068404944411937
OPENEYE_Name	(2~{R},4~{S},6~{R})-10-(2,4-dichlorophenyl)-4-(tetrahydropyran-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene
SMILES	c1cc(cc(c1c2c3n(nn2)C4CN(CC4OC3)CC5CCOCC5)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)c1nnn2c1CO[C@H]1[C@H]2CN(C1)CC1CCOCC1
InChI	1/C19H22Cl2N4O2/c20-13-1-2-14(15(21)7-13)19-17-11-27-18-10-24(8-12-3-5-26-6-4-12)9-16(18)25(17)23-22-19/h1-2,7,12,16,18H,3-6,8-11H2
InChI_3D	1S/C19H22Cl2N4O2/c20-13-1-2-14(15(21)7-13)19-17-11-27-18-10-24(8-12-3-5-26-6-4-12)9-16(18)25(17)23-22-19/h1-2,7,12,16,18H,3-6,8-11H2/t16-,18-/m1/s1
AuxInfo	1/0/N:2,1,10,11,14,15,3,19,12,13,9,16,5,4,6,17,8,18,7,26,27,20,21,23,22,25,24/E:(3,4)(5,6)/rA:49cCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;s8;;;;;s10;s11;s10s11;s12;s13s17;s16;s7;d20;s8s17s21;s12s13s19;s9s18;s14s15;s5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;/rC:-.4392,2.6443,0;-1.1856,3.3099,0;-2.3442,2.0183,0;-.6464,1.6607,0;-2.137,3.0019,0;-1.6,1.3427,0;.0999,.9951,0;1.077,1.2078,0;1.584,2.0818,0;7.5525,-1.5495,0;5.9227,-2.1445,0;3.2641,-.4148,0;4.0799,.9981,0;7.8972,-2.4938,0;6.2674,-3.0887,0;6.567,-1.3797,0;2.5895,.3345,0;3.0937,1.2078,0;5.0514,-.5047,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;7.2564,-3.2682,0;-2.8804,3.6707,0;-1.8061,.3642,0;.0358,2.8004,0;-1.0825,3.7992,0;-2.8199,1.8643,0;1.1144,2.2535,0;1.6712,2.5741,0;7.551,-1.0495,0;8.0447,-1.4617,0;5.4897,-2.3945,0;5.6017,-1.7612,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;8.3295,-2.2425,0;8.2205,-2.8752,0;6.2659,-3.5887,0;5.7749,-3.1751,0;6.7371,-.9095,0;2.3416,.7687,0;3.3882,1.6119,0;4.8014,-.9377,0;5.3014,-.0717,0;
Duplicates	CHEMBL5193492_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193492_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193492_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193492_p0.sdf