CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193492_p7 (2535992)

Formula C₁₉H₂₃Cl₂N₄O₂

MW 410.32

InChIKey CVRGNXKQUJMNME-BQDHIMQVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.5861

PSA 53.61

MR 108.571

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.39201

PM7_Total_Energy_ev -4504.28059

PM7_Electronic_Energy_ev -36572.19219

PM7_Dipole_Debye 16.69479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.853

PM7_LUMO_Energy_ev -4.503

PM7_COSMO_Area_square_ang 396.3

PM7_COSMO_Volue_cubic_ang 460.7

PM7_Electron_Affinity_ev 4.503

PM7_Ionization_Energy_ev 11.853

PM7_Energy_Gap_ev 7.35

PM7_Global_Hardness_ev 3.675

PM7_Global_Softness_ev 0.272108843537415

PM7_Chemical_Potential_ev -8.178

PM7_Electronigativity_ev 8.178

PM7_Back_Donation_Energy_ev -0.91875

PM7_Electrophilicity_ev 9.099276734693877

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

SMILES c1cc(cc(c1c2c3n(nn2)C4C[NH+](CC4OC3)CC5CCOCC5)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)c1nnn2c1CO[C@H]1[C@H]2C[N@@H+](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/p+1/fC19H23Cl2N4O2/h24H/q+1

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/p+1/t16-,18-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;8.4549,1.2564,0;7.6419,-.2764,0;3.2641,-.4148,0;4.0799,.9981,0;9.3429,.7854,0;8.5299,-.7474,0;7.6089,.7231,0;2.5895,.3345,0;3.0937,1.2078,0;5.8971,.3592,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;9.3849,-.2189,0;-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;8.1192,1.627,0;8.7619,1.651,0;7.4874,-.7519,0;7.1468,-.2063,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;9.496,1.2613,0;9.8384,.7182,0;8.8634,-1.1199,0;8.2217,-1.1411,0;7.4207,1.1863,0;2.3416,.7687,0;3.3882,1.6119,0;6.0011,-.1299,0;5.7932,.8483,0;4.3399,-.4802,0;

Duplicates CHEMBL5193492_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193492_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193492_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193492_p7.sdf

Formula	C₁₉H₂₃Cl₂N₄O₂
MW	410.32
InChIKey	CVRGNXKQUJMNME-BQDHIMQVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.5861
PSA	53.61
MR	108.571
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.39201
PM7_Total_Energy_ev	-4504.28059
PM7_Electronic_Energy_ev	-36572.19219
PM7_Dipole_Debye	16.69479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.853
PM7_LUMO_Energy_ev	-4.503
PM7_COSMO_Area_square_ang	396.3
PM7_COSMO_Volue_cubic_ang	460.7
PM7_Electron_Affinity_ev	4.503
PM7_Ionization_Energy_ev	11.853
PM7_Energy_Gap_ev	7.35
PM7_Global_Hardness_ev	3.675
PM7_Global_Softness_ev	0.272108843537415
PM7_Chemical_Potential_ev	-8.178
PM7_Electronigativity_ev	8.178
PM7_Back_Donation_Energy_ev	-0.91875
PM7_Electrophilicity_ev	9.099276734693877
OPENEYE_Name	(2~{R},4~{S},6~{R})-10-(2,4-dichlorophenyl)-4-(tetrahydropyran-4-ylmethyl)-7-oxa-1,11,12-triaza-4-azoniatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene
SMILES	c1cc(cc(c1c2c3n(nn2)C4C[NH+](CC4OC3)CC5CCOCC5)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)c1nnn2c1CO[C@H]1[C@H]2C[N@@H+](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/p+1/fC19H23Cl2N4O2/h24H/q+1
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/p+1/t16-,18-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;8.4549,1.2564,0;7.6419,-.2764,0;3.2641,-.4148,0;4.0799,.9981,0;9.3429,.7854,0;8.5299,-.7474,0;7.6089,.7231,0;2.5895,.3345,0;3.0937,1.2078,0;5.8971,.3592,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;9.3849,-.2189,0;-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;8.1192,1.627,0;8.7619,1.651,0;7.4874,-.7519,0;7.1468,-.2063,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;9.496,1.2613,0;9.8384,.7182,0;8.8634,-1.1199,0;8.2217,-1.1411,0;7.4207,1.1863,0;2.3416,.7687,0;3.3882,1.6119,0;6.0011,-.1299,0;5.7932,.8483,0;4.3399,-.4802,0;
Duplicates	CHEMBL5193492_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193492_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193492_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193492_p7.sdf