CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193797 (2536341)

Formula C₂₅H₂₆Cl₂N₈O₃

MW 557.44

InChIKey SYMMGQMCJOZALT-BLUBFANVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.76

logP 5.4917

PSA 144.05

MR 149.495

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.94787

PM7_Total_Energy_ev -6329.03529

PM7_Electronic_Energy_ev -62792.56419

PM7_Dipole_Debye 5.75017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.918

PM7_LUMO_Energy_ev -0.636

PM7_COSMO_Area_square_ang 484.79

PM7_COSMO_Volue_cubic_ang 618.46

PM7_Electron_Affinity_ev 0.636

PM7_Ionization_Energy_ev 7.918

PM7_Energy_Gap_ev 7.282

PM7_Global_Hardness_ev 3.641

PM7_Global_Softness_ev 0.274649821477616

PM7_Chemical_Potential_ev -4.277

PM7_Electronigativity_ev 4.277

PM7_Back_Donation_Energy_ev -0.91025

PM7_Electrophilicity_ev 2.5120473770942047

OPENEYE_Name ~{tert}-butyl (2~{S},4~{S})-4-[4-(3-amino-1~{H}-indazol-6-yl)triazol-1-yl]-2-[(2,4-dichlorophenyl)carbamoyl]pyrrolidine-1-carboxylate

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

Canonical_SMILES Clc1ccc(c(c1)Cl)NC(=O)[C@@H]1C[C@@H](CN1C(=O)OC(C)(C)C)n1nnc(c1)c1ccc2c(c1)[nH]nc2N

InChI 1/C25H26Cl2N8O3/c1-25(2,3)38-24(37)34-11-15(10-21(34)23(36)29-18-7-5-14(26)9-17(18)27)35-12-20(31-33-35)13-4-6-16-19(8-13)30-32-22(16)28/h4-9,12,15,21H,10-11H2,1-3H3,(H,29,36)(H3,28,30,32)/f/h29-30H,28H2

InChI_3D 1S/C25H26Cl2N8O3/c1-25(2,3)38-24(37)34-11-15(10-21(34)23(36)29-18-7-5-14(26)9-17(18)27)35-12-20(31-33-35)13-4-6-16-19(8-13)30-32-22(16)28/h4-9,12,15,21H,10-11H2,1-3H3,(H,29,36)(H3,28,30,32)/t15-,21-/m0/s1

AuxInfo 1/1/N:22,23,24,2,4,1,3,5,6,18,19,7,9,12,21,8,13,11,10,14,20,15,16,17,25,37,38,32,33,29,26,27,28,31,30,34,35,36/E:(1,2,3)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s5d8;s3;s4d6;s6d11;d7s9;s8;;;;;s16s18;s18s19;;;;s22s23s24;s14;d15;d26;s10s27;s7s21s28;s17s19s20;s15;s11s16;d16;d17;s17s25;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;s32;s32;s33;/rC:.868,-.4979,0;;-8.8452,2.6896,0;-9.7136,3.1855,0;.868,1.5137,0;-10.5784,1.6813,0;-1.7803,1.0951,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;-8.8434,1.6844,0;-10.5802,2.6865,0;-9.71,1.1751,0;-.8675,1.5033,0;2.6938,-.3126,0;-7.1114,1.6926,0;-4.9497,-.8389,0;-5.1912,1.741,0;-3.9801,.6622,0;-5.5917,.8248,0;-4.1947,1.6405,0;-6.066,-3.2376,0;-4.9693,-2.3447,0;-6.9589,-2.1409,0;-5.9641,-2.2428,0;-.9764,2.4988,0;3.2858,.5022,0;-1.9564,2.7053,0;2.6938,1.3168,0;-2.4554,1.8334,0;-4.8478,.1559,0;3.0028,-1.2637,0;-7.975,1.1885,0;-7.1161,2.6926,0;-4.1392,-1.4245,0;-5.8622,-1.248,0;-11.4464,3.1862,0;-9.7082,.1751,0;.8677,-.9979,0;-.4327,-.2506,0;-8.413,2.941,0;-9.7145,3.6855,0;.868,2.0137,0;-11.0117,1.4318,0;-1.882,.6056,0;-5.0897,2.2306,0;-5.6676,1.8927,0;-3.7743,.2064,0;-3.5054,.8195,0;-5.8845,.4195,0;-4.1972,2.1404,0;-6.5634,-3.1866,0;-5.5686,-3.2885,0;-6.117,-3.735,0;-5.0203,-2.8421,0;-4.9184,-1.8473,0;-4.4719,-2.3957,0;-6.9079,-1.6435,0;-7.0099,-2.6383,0;-7.4563,-2.0899,0;2.8483,1.7923,0;2.6682,-1.6352,0;3.4918,-1.3677,0;-7.9726,.6885,0;

Duplicates CHEMBL5193797

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193797.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193797.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193797.sdf

Formula	C₂₅H₂₆Cl₂N₈O₃
MW	557.44
InChIKey	SYMMGQMCJOZALT-BLUBFANVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.76
logP	5.4917
PSA	144.05
MR	149.495
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.94787
PM7_Total_Energy_ev	-6329.03529
PM7_Electronic_Energy_ev	-62792.56419
PM7_Dipole_Debye	5.75017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.918
PM7_LUMO_Energy_ev	-0.636
PM7_COSMO_Area_square_ang	484.79
PM7_COSMO_Volue_cubic_ang	618.46
PM7_Electron_Affinity_ev	0.636
PM7_Ionization_Energy_ev	7.918
PM7_Energy_Gap_ev	7.282
PM7_Global_Hardness_ev	3.641
PM7_Global_Softness_ev	0.274649821477616
PM7_Chemical_Potential_ev	-4.277
PM7_Electronigativity_ev	4.277
PM7_Back_Donation_Energy_ev	-0.91025
PM7_Electrophilicity_ev	2.5120473770942047
OPENEYE_Name	~{tert}-butyl (2~{S},4~{S})-4-[4-(3-amino-1~{H}-indazol-6-yl)triazol-1-yl]-2-[(2,4-dichlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILES	c1cc(cc2c1c(n[nH]2)N)c3cn(nn3)C4CC(N(C4)C(=O)OC(C)(C)C)C(=O)Nc5ccc(cc5Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)NC(=O)[C@@H]1C[C@@H](CN1C(=O)OC(C)(C)C)n1nnc(c1)c1ccc2c(c1)[nH]nc2N
InChI	1/C25H26Cl2N8O3/c1-25(2,3)38-24(37)34-11-15(10-21(34)23(36)29-18-7-5-14(26)9-17(18)27)35-12-20(31-33-35)13-4-6-16-19(8-13)30-32-22(16)28/h4-9,12,15,21H,10-11H2,1-3H3,(H,29,36)(H3,28,30,32)/f/h29-30H,28H2
InChI_3D	1S/C25H26Cl2N8O3/c1-25(2,3)38-24(37)34-11-15(10-21(34)23(36)29-18-7-5-14(26)9-17(18)27)35-12-20(31-33-35)13-4-6-16-19(8-13)30-32-22(16)28/h4-9,12,15,21H,10-11H2,1-3H3,(H,29,36)(H3,28,30,32)/t15-,21-/m0/s1
AuxInfo	1/1/N:22,23,24,2,4,1,3,5,6,18,19,7,9,12,21,8,13,11,10,14,20,15,16,17,25,37,38,32,33,29,26,27,28,31,30,34,35,36/E:(1,2,3)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s5d8;s3;s4d6;s6d11;d7s9;s8;;;;;s16s18;s18s19;;;;s22s23s24;s14;d15;d26;s10s27;s7s21s28;s17s19s20;s15;s11s16;d16;d17;s17s25;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;s32;s32;s33;/rC:.868,-.4979,0;;-8.8452,2.6896,0;-9.7136,3.1855,0;.868,1.5137,0;-10.5784,1.6813,0;-1.7803,1.0951,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;-8.8434,1.6844,0;-10.5802,2.6865,0;-9.71,1.1751,0;-.8675,1.5033,0;2.6938,-.3126,0;-7.1114,1.6926,0;-4.9497,-.8389,0;-5.1912,1.741,0;-3.9801,.6622,0;-5.5917,.8248,0;-4.1947,1.6405,0;-6.066,-3.2376,0;-4.9693,-2.3447,0;-6.9589,-2.1409,0;-5.9641,-2.2428,0;-.9764,2.4988,0;3.2858,.5022,0;-1.9564,2.7053,0;2.6938,1.3168,0;-2.4554,1.8334,0;-4.8478,.1559,0;3.0028,-1.2637,0;-7.975,1.1885,0;-7.1161,2.6926,0;-4.1392,-1.4245,0;-5.8622,-1.248,0;-11.4464,3.1862,0;-9.7082,.1751,0;.8677,-.9979,0;-.4327,-.2506,0;-8.413,2.941,0;-9.7145,3.6855,0;.868,2.0137,0;-11.0117,1.4318,0;-1.882,.6056,0;-5.0897,2.2306,0;-5.6676,1.8927,0;-3.7743,.2064,0;-3.5054,.8195,0;-5.8845,.4195,0;-4.1972,2.1404,0;-6.5634,-3.1866,0;-5.5686,-3.2885,0;-6.117,-3.735,0;-5.0203,-2.8421,0;-4.9184,-1.8473,0;-4.4719,-2.3957,0;-6.9079,-1.6435,0;-7.0099,-2.6383,0;-7.4563,-2.0899,0;2.8483,1.7923,0;2.6682,-1.6352,0;3.4918,-1.3677,0;-7.9726,.6885,0;
Duplicates	CHEMBL5193797
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193797.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193797.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193797.sdf