CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187868_p7 (2529808)

Formula C₂₅H₂₃ClF₃N₈O₂

MW 559.96

InChIKey LDGJWNZFGYFENB-NVZGEGFANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.23

logP 5.0728

PSA 134.2

MR 142.017

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.67377

PM7_Total_Energy_ev -7115.40733

PM7_Electronic_Energy_ev -57429.61573

PM7_Dipole_Debye 20.62714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.166

PM7_LUMO_Energy_ev -4.461

PM7_COSMO_Area_square_ang 535.2

PM7_COSMO_Volue_cubic_ang 598.76

PM7_Electron_Affinity_ev 4.461

PM7_Ionization_Energy_ev 10.166

PM7_Energy_Gap_ev 5.705

PM7_Global_Hardness_ev 2.8525

PM7_Global_Softness_ev 0.35056967572305

PM7_Chemical_Potential_ev -7.3135

PM7_Electronigativity_ev 7.3135

PM7_Back_Donation_Energy_ev -0.713125

PM7_Electrophilicity_ev 9.375509596844873

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

SMILES c1cc(cc2c1c(n[nH]2)NC(=O)C3CC3)c4cn(nn4)C5CC([NH2+]C5)C(=O)Nc6ccc(c(c6)C(F)(F)F)Cl

Canonical_SMILES O=C([C@H]1[NH2+]C[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)/p+1/fC25H23ClF3N8O2/h30-33H/q+1

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)/p+1/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:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOFFFClHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;-5.5926,3.1916,0;-8.0894,1.7413,0;2.6682,-1.6352,0;-4.9576,3.4042,0;

Duplicates CHEMBL5187868_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187868_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187868_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187868_p7.sdf

Formula	C₂₅H₂₃ClF₃N₈O₂
MW	559.96
InChIKey	LDGJWNZFGYFENB-NVZGEGFANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.23
logP	5.0728
PSA	134.2
MR	142.017
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.67377
PM7_Total_Energy_ev	-7115.40733
PM7_Electronic_Energy_ev	-57429.61573
PM7_Dipole_Debye	20.62714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.166
PM7_LUMO_Energy_ev	-4.461
PM7_COSMO_Area_square_ang	535.2
PM7_COSMO_Volue_cubic_ang	598.76
PM7_Electron_Affinity_ev	4.461
PM7_Ionization_Energy_ev	10.166
PM7_Energy_Gap_ev	5.705
PM7_Global_Hardness_ev	2.8525
PM7_Global_Softness_ev	0.35056967572305
PM7_Chemical_Potential_ev	-7.3135
PM7_Electronigativity_ev	7.3135
PM7_Back_Donation_Energy_ev	-0.713125
PM7_Electrophilicity_ev	9.375509596844873
OPENEYE_Name	(2~{S},4~{S})-~{N}-[4-chloro-3-(trifluoromethyl)phenyl]-4-[4-[3-(cyclopropanecarbonylamino)-1~{H}-indazol-6-yl]triazol-1-yl]pyrrolidin-1-ium-2-carboxamide
SMILES	c1cc(cc2c1c(n[nH]2)NC(=O)C3CC3)c4cn(nn4)C5CC([NH2+]C5)C(=O)Nc6ccc(c(c6)C(F)(F)F)Cl
Canonical_SMILES	O=C([C@H]1[NH2+]C[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)/p+1/fC25H23ClF3N8O2/h30-33H/q+1
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)/p+1/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:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOFFFClHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;-5.5926,3.1916,0;-8.0894,1.7413,0;2.6682,-1.6352,0;-4.9576,3.4042,0;
Duplicates	CHEMBL5187868_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187868_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187868_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187868_p7.sdf