CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191144_p7 (2533436)

Formula C₂₀H₁₉Cl₂N₈O

MW 458.33

InChIKey RCMBBRKIGQGXGS-SZHSLIRVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 4.4493

PSA 131.12

MR 124.616

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 273.88754

PM7_Total_Energy_ev -5021.99872

PM7_Electronic_Energy_ev -40082.46086

PM7_Dipole_Debye 14.53098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.683

PM7_LUMO_Energy_ev -4.311

PM7_COSMO_Area_square_ang 443.16

PM7_COSMO_Volue_cubic_ang 493.72

PM7_Electron_Affinity_ev 4.311

PM7_Ionization_Energy_ev 9.683

PM7_Energy_Gap_ev 5.372

PM7_Global_Hardness_ev 2.686

PM7_Global_Softness_ev 0.37230081906180196

PM7_Chemical_Potential_ev -6.997

PM7_Electronigativity_ev 6.997

PM7_Back_Donation_Energy_ev -0.6715

PM7_Electrophilicity_ev 9.113553425167535

OPENEYE_Name (2~{S},4~{S})-4-[4-(3-amino-1~{H}-indazol-6-yl)triazol-1-yl]-~{N}-(2,4-dichlorophenyl)pyrrolidin-1-ium-2-carboxamide

SMILES c1cc(cc2c1c(n[nH]2)N)c3cn(nn3)C4CC([NH2+]C4)C(=O)Nc5ccc(cc5Cl)Cl

Canonical_SMILES O=C([C@H]1[NH2+]C[C@H](C1)n1nnc(c1)c1ccc2c(c1)[nH]nc2N)Nc1ccc(cc1Cl)Cl

InChI 1/C20H18Cl2N8O/c21-11-2-4-15(14(22)6-11)25-20(31)17-7-12(8-24-17)30-9-18(27-29-30)10-1-3-13-16(5-10)26-28-19(13)23/h1-6,9,12,17,24H,7-8H2,(H,25,31)(H3,23,26,28)/p+1/fC20H19Cl2N8O/h24-26H,23H2/q+1

InChI_3D 1S/C20H18Cl2N8O/c21-11-2-4-15(14(22)6-11)25-20(31)17-7-12(8-24-17)30-9-18(27-29-30)10-1-3-13-16(5-10)26-28-19(13)23/h1-6,9,12,17,24H,7-8H2,(H,25,31)(H3,23,26,28)/p+1/t12-,17-/m0/s1

AuxInfo 1/1/N:2,4,1,3,5,6,17,18,7,9,12,20,8,13,11,10,19,14,15,16,30,31,27,26,28,24,21,22,23,25,29/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOClClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s5d8;s3;s4d6;s6d11;d7s9;s8;;;;s16s17;s17s18;s14;d15;d21;s10s22;s7s20s23;s18s19;s15;s11s16;d16;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s20;s24;s26;s27;s27;s28;s26;/rC:.868,-.4979,0;;-8.5022,-.4023,0;-9.2408,-1.0765,0;.868,1.5137,0;-10.4143,.2016,0;-1.7803,1.0951,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;-8.7208,.5788,0;-10.1957,-.7795,0;-9.6779,.8858,0;-.8675,1.5033,0;2.6938,-.3126,0;-7.029,.9504,0;-5.1449,1.324,0;-4.1997,2.642,0;-5.7365,2.1301,0;-4.1947,1.6405,0;-.9764,2.4988,0;3.2858,.5022,0;-1.9564,2.7053,0;2.6938,1.3168,0;-2.4554,1.8334,0;-5.1572,2.9458,0;3.0028,-1.2637,0;-7.9821,1.253,0;-6.8145,-.0263,0;-10.9314,-1.4569,0;-9.8953,1.8619,0;.8677,-.9979,0;-.4327,-.2506,0;-8.0254,-.5529,0;-9.1321,-1.5646,0;.868,2.0137,0;-10.8917,.3501,0;-1.882,.6056,0;-4.9386,.8685,0;-5.5765,1.0715,0;-4.0988,3.1317,0;-3.7021,2.5925,0;-6.111,2.4614,0;-4.0876,1.1521,0;2.8483,1.7923,0;-5.5926,3.1916,0;2.6682,-1.6352,0;3.4918,-1.3677,0;-8.0894,1.7413,0;-4.9576,3.4042,0;

Duplicates CHEMBL5191144_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191144_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191144_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191144_p7.sdf

Formula	C₂₀H₁₉Cl₂N₈O
MW	458.33
InChIKey	RCMBBRKIGQGXGS-SZHSLIRVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	4.4493
PSA	131.12
MR	124.616
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	273.88754
PM7_Total_Energy_ev	-5021.99872
PM7_Electronic_Energy_ev	-40082.46086
PM7_Dipole_Debye	14.53098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.683
PM7_LUMO_Energy_ev	-4.311
PM7_COSMO_Area_square_ang	443.16
PM7_COSMO_Volue_cubic_ang	493.72
PM7_Electron_Affinity_ev	4.311
PM7_Ionization_Energy_ev	9.683
PM7_Energy_Gap_ev	5.372
PM7_Global_Hardness_ev	2.686
PM7_Global_Softness_ev	0.37230081906180196
PM7_Chemical_Potential_ev	-6.997
PM7_Electronigativity_ev	6.997
PM7_Back_Donation_Energy_ev	-0.6715
PM7_Electrophilicity_ev	9.113553425167535
OPENEYE_Name	(2~{S},4~{S})-4-[4-(3-amino-1~{H}-indazol-6-yl)triazol-1-yl]-~{N}-(2,4-dichlorophenyl)pyrrolidin-1-ium-2-carboxamide
SMILES	c1cc(cc2c1c(n[nH]2)N)c3cn(nn3)C4CC([NH2+]C4)C(=O)Nc5ccc(cc5Cl)Cl
Canonical_SMILES	O=C([C@H]1[NH2+]C[C@H](C1)n1nnc(c1)c1ccc2c(c1)[nH]nc2N)Nc1ccc(cc1Cl)Cl
InChI	1/C20H18Cl2N8O/c21-11-2-4-15(14(22)6-11)25-20(31)17-7-12(8-24-17)30-9-18(27-29-30)10-1-3-13-16(5-10)26-28-19(13)23/h1-6,9,12,17,24H,7-8H2,(H,25,31)(H3,23,26,28)/p+1/fC20H19Cl2N8O/h24-26H,23H2/q+1
InChI_3D	1S/C20H18Cl2N8O/c21-11-2-4-15(14(22)6-11)25-20(31)17-7-12(8-24-17)30-9-18(27-29-30)10-1-3-13-16(5-10)26-28-19(13)23/h1-6,9,12,17,24H,7-8H2,(H,25,31)(H3,23,26,28)/p+1/t12-,17-/m0/s1
AuxInfo	1/1/N:2,4,1,3,5,6,17,18,7,9,12,20,8,13,11,10,19,14,15,16,30,31,27,26,28,24,21,22,23,25,29/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOClClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s5d8;s3;s4d6;s6d11;d7s9;s8;;;;s16s17;s17s18;s14;d15;d21;s10s22;s7s20s23;s18s19;s15;s11s16;d16;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s20;s24;s26;s27;s27;s28;s26;/rC:.868,-.4979,0;;-8.5022,-.4023,0;-9.2408,-1.0765,0;.868,1.5137,0;-10.4143,.2016,0;-1.7803,1.0951,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;-8.7208,.5788,0;-10.1957,-.7795,0;-9.6779,.8858,0;-.8675,1.5033,0;2.6938,-.3126,0;-7.029,.9504,0;-5.1449,1.324,0;-4.1997,2.642,0;-5.7365,2.1301,0;-4.1947,1.6405,0;-.9764,2.4988,0;3.2858,.5022,0;-1.9564,2.7053,0;2.6938,1.3168,0;-2.4554,1.8334,0;-5.1572,2.9458,0;3.0028,-1.2637,0;-7.9821,1.253,0;-6.8145,-.0263,0;-10.9314,-1.4569,0;-9.8953,1.8619,0;.8677,-.9979,0;-.4327,-.2506,0;-8.0254,-.5529,0;-9.1321,-1.5646,0;.868,2.0137,0;-10.8917,.3501,0;-1.882,.6056,0;-4.9386,.8685,0;-5.5765,1.0715,0;-4.0988,3.1317,0;-3.7021,2.5925,0;-6.111,2.4614,0;-4.0876,1.1521,0;2.8483,1.7923,0;-5.5926,3.1916,0;2.6682,-1.6352,0;3.4918,-1.3677,0;-8.0894,1.7413,0;-4.9576,3.4042,0;
Duplicates	CHEMBL5191144_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191144_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191144_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191144_p7.sdf