CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187868_p0 (2529807)

Formula C₂₅H₂₂ClF₃N₈O₂

MW 558.95

InChIKey LDGJWNZFGYFENB-WBGHFXQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.57

logP 4.8586

PSA 129.62

MR 141.054

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.7543

PM7_Total_Energy_ev -7109.014

PM7_Electronic_Energy_ev -57741.32728

PM7_Dipole_Debye 5.74728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.568

PM7_LUMO_Energy_ev -1.077

PM7_COSMO_Area_square_ang 526.99

PM7_COSMO_Volue_cubic_ang 595.95

PM7_Electron_Affinity_ev 1.077

PM7_Ionization_Energy_ev 8.568

PM7_Energy_Gap_ev 7.491

PM7_Global_Hardness_ev 3.7455

PM7_Global_Softness_ev 0.2669870511280203

PM7_Chemical_Potential_ev -4.8225

PM7_Electronigativity_ev 4.8225

PM7_Back_Donation_Energy_ev -0.936375

PM7_Electrophilicity_ev 3.104593011613937

OPENEYE_Name (2~{S},4~{S})-~{N}-[4-chloro-3-(trifluoromethyl)phenyl]-4-[4-[3-(cyclopropanecarbonylamino)-1~{H}-indazol-6-yl]triazol-1-yl]pyrrolidine-2-carboxamide

SMILES c1cc(cc2c1c(n[nH]2)NC(=O)C3CC3)c4cn(nn4)C5CC(NC5)C(=O)Nc6ccc(c(c6)C(F)(F)F)Cl

Canonical_SMILES O=C([C@H]1NC[C@H](C1)n1nnc(c1)c1ccc2c(c1)[nH]nc2NC(=O)C1CC1)Nc1ccc(c(c1)C(F)(F)F)Cl

InChI 1/C25H22ClF3N8O2/c26-18-6-4-14(8-17(18)25(27,28)29)31-24(39)20-9-15(10-30-20)37-11-21(34-36-37)13-3-5-16-19(7-13)33-35-22(16)32-23(38)12-1-2-12/h3-8,11-12,15,20,30H,1-2,9-10H2,(H,31,39)(H2,32,33,35,38)/f/h31-33H

InChI_3D 1S/C25H22ClF3N8O2/c26-18-6-4-14(8-17(18)25(27,28)29)31-24(39)20-9-15(10-30-20)37-11-21(34-36-37)13-3-5-16-19(7-13)33-35-22(16)32-23(38)12-1-2-12/h3-8,11-12,15,20,30H,1-2,9-10H2,(H,31,39)(H2,32,33,35,38)/t15-,20-/m0/s1

AuxInfo 1/1/N:18,19,2,3,1,4,5,6,20,21,7,22,9,12,24,8,10,13,11,23,14,15,16,17,25,39,36,37,38,31,32,33,29,26,27,28,30,34,35/E:(1,2)(27,28,29)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s6;s5d8;s3d6;s4d10;d7s9;s8;;;;s18;;;s16s18s19;s17s20;s20s21;s10;s14;d15;d26;s11s27;s7s24s28;s21s23;s12s17;s15s16;d16;d17;s25;s25;s25;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s29;s31;s32;s33;/rC:.868,-.4979,0;;-9.673,.8842,0;-10.4155,.2065,0;.868,1.5137,0;-8.5034,-.3973,0;-1.7803,1.0951,0;1.736,-.0013,0;0,1.0058,0;-9.2458,-1.0749,0;1.736,1.0058,0;-8.7208,.5788,0;-10.2056,-.7765,0;-.8675,1.5033,0;2.6938,-.3126,0;3.9809,-1.4716,0;-7.029,.9504,0;5.2821,-2.284,0;4.9078,-3.2113,0;-5.1449,1.324,0;-4.1997,2.642,0;4.2899,-2.4227,0;-5.7365,2.1301,0;-4.1947,1.6405,0;-9.0284,-2.051,0;-.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;-7.9821,1.253,0;3.0028,-1.2637,0;4.6501,-.7285,0;-6.8145,-.0263,0;-10.0045,-2.2684,0;-8.0524,-1.8336,0;-8.811,-3.0271,0;-10.9442,-1.4506,0;.8677,-.9979,0;-.4327,-.2506,0;-9.7796,1.3727,0;-10.8916,.3592,0;.868,2.0137,0;-8.0266,-.5479,0;-1.882,.6056,0;5.7712,-2.388,0;5.2998,-1.7843,0;4.5736,-3.5833,0;5.332,-3.476,0;-4.9386,.8685,0;-5.5765,1.0715,0;-4.0988,3.1317,0;-3.7021,2.5925,0;3.8486,-2.6577,0;-6.111,2.4614,0;-4.0876,1.1521,0;2.8483,1.7923,0;-5.316,3.4199,0;-8.0894,1.7413,0;2.6682,-1.6352,0;

Duplicates CHEMBL5187868_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187868_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187868_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187868_p0.sdf

Formula	C₂₅H₂₂ClF₃N₈O₂
MW	558.95
InChIKey	LDGJWNZFGYFENB-WBGHFXQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.57
logP	4.8586
PSA	129.62
MR	141.054
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.7543
PM7_Total_Energy_ev	-7109.014
PM7_Electronic_Energy_ev	-57741.32728
PM7_Dipole_Debye	5.74728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.568
PM7_LUMO_Energy_ev	-1.077
PM7_COSMO_Area_square_ang	526.99
PM7_COSMO_Volue_cubic_ang	595.95
PM7_Electron_Affinity_ev	1.077
PM7_Ionization_Energy_ev	8.568
PM7_Energy_Gap_ev	7.491
PM7_Global_Hardness_ev	3.7455
PM7_Global_Softness_ev	0.2669870511280203
PM7_Chemical_Potential_ev	-4.8225
PM7_Electronigativity_ev	4.8225
PM7_Back_Donation_Energy_ev	-0.936375
PM7_Electrophilicity_ev	3.104593011613937
OPENEYE_Name	(2~{S},4~{S})-~{N}-[4-chloro-3-(trifluoromethyl)phenyl]-4-[4-[3-(cyclopropanecarbonylamino)-1~{H}-indazol-6-yl]triazol-1-yl]pyrrolidine-2-carboxamide
SMILES	c1cc(cc2c1c(n[nH]2)NC(=O)C3CC3)c4cn(nn4)C5CC(NC5)C(=O)Nc6ccc(c(c6)C(F)(F)F)Cl
Canonical_SMILES	O=C([C@H]1NC[C@H](C1)n1nnc(c1)c1ccc2c(c1)[nH]nc2NC(=O)C1CC1)Nc1ccc(c(c1)C(F)(F)F)Cl
InChI	1/C25H22ClF3N8O2/c26-18-6-4-14(8-17(18)25(27,28)29)31-24(39)20-9-15(10-30-20)37-11-21(34-36-37)13-3-5-16-19(7-13)33-35-22(16)32-23(38)12-1-2-12/h3-8,11-12,15,20,30H,1-2,9-10H2,(H,31,39)(H2,32,33,35,38)/f/h31-33H
InChI_3D	1S/C25H22ClF3N8O2/c26-18-6-4-14(8-17(18)25(27,28)29)31-24(39)20-9-15(10-30-20)37-11-21(34-36-37)13-3-5-16-19(7-13)33-35-22(16)32-23(38)12-1-2-12/h3-8,11-12,15,20,30H,1-2,9-10H2,(H,31,39)(H2,32,33,35,38)/t15-,20-/m0/s1
AuxInfo	1/1/N:18,19,2,3,1,4,5,6,20,21,7,22,9,12,24,8,10,13,11,23,14,15,16,17,25,39,36,37,38,31,32,33,29,26,27,28,30,34,35/E:(1,2)(27,28,29)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s6;s5d8;s3d6;s4d10;d7s9;s8;;;;s18;;;s16s18s19;s17s20;s20s21;s10;s14;d15;d26;s11s27;s7s24s28;s21s23;s12s17;s15s16;d16;d17;s25;s25;s25;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s29;s31;s32;s33;/rC:.868,-.4979,0;;-9.673,.8842,0;-10.4155,.2065,0;.868,1.5137,0;-8.5034,-.3973,0;-1.7803,1.0951,0;1.736,-.0013,0;0,1.0058,0;-9.2458,-1.0749,0;1.736,1.0058,0;-8.7208,.5788,0;-10.2056,-.7765,0;-.8675,1.5033,0;2.6938,-.3126,0;3.9809,-1.4716,0;-7.029,.9504,0;5.2821,-2.284,0;4.9078,-3.2113,0;-5.1449,1.324,0;-4.1997,2.642,0;4.2899,-2.4227,0;-5.7365,2.1301,0;-4.1947,1.6405,0;-9.0284,-2.051,0;-.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;-7.9821,1.253,0;3.0028,-1.2637,0;4.6501,-.7285,0;-6.8145,-.0263,0;-10.0045,-2.2684,0;-8.0524,-1.8336,0;-8.811,-3.0271,0;-10.9442,-1.4506,0;.8677,-.9979,0;-.4327,-.2506,0;-9.7796,1.3727,0;-10.8916,.3592,0;.868,2.0137,0;-8.0266,-.5479,0;-1.882,.6056,0;5.7712,-2.388,0;5.2998,-1.7843,0;4.5736,-3.5833,0;5.332,-3.476,0;-4.9386,.8685,0;-5.5765,1.0715,0;-4.0988,3.1317,0;-3.7021,2.5925,0;3.8486,-2.6577,0;-6.111,2.4614,0;-4.0876,1.1521,0;2.8483,1.7923,0;-5.316,3.4199,0;-8.0894,1.7413,0;2.6682,-1.6352,0;
Duplicates	CHEMBL5187868_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187868_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187868_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187868_p0.sdf