CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189610_p7 (2531703)

Formula C₂₄H₂₉ClF₃N₆O₂

MW 525.98

InChIKey YXJORAFRRFTOMV-LYQGVRRPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.19

logP 2.6632

PSA 95.04

MR 141.181

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.34442

PM7_Total_Energy_ev -6705.8866

PM7_Electronic_Energy_ev -61399.09325

PM7_Dipole_Debye 28.23968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.589

PM7_LUMO_Energy_ev -3.65

PM7_COSMO_Area_square_ang 473.5

PM7_COSMO_Volue_cubic_ang 597.32

PM7_Electron_Affinity_ev 3.65

PM7_Ionization_Energy_ev 11.589

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -7.6195

PM7_Electronigativity_ev 7.6195

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 7.312858074064744

OPENEYE_Name [(2~{S})-2-(4-chlorophenyl)-3-oxo-3-[4-[(5~{R})-7-oxo-5-(trifluoromethyl)-6,8-dihydro-5~{H}-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propyl]-isopropyl-ammonium

SMILES c1cc(ccc1C(C(=O)N2CCN(CC2)c3c4c(ncn3)NC(=O)CC4C(F)(F)F)C[NH2+]C(C)C)Cl

Canonical_SMILES O=C1Nc2ncnc(c2[C@@H](C1)C(F)(F)F)N1CCN(CC1)C(=O)[C@@H](c1ccc(cc1)Cl)C[NH2+]C(C)C

InChI 1/C24H28ClF3N6O2/c1-14(2)29-12-17(15-3-5-16(25)6-4-15)23(36)34-9-7-33(8-10-34)22-20-18(24(26,27)28)11-19(35)32-21(20)30-13-31-22/h3-6,13-14,17-18,29H,7-12H2,1-2H3,(H,30,31,32,35)/p+1/fC24H29ClF3N6O2/h29,32H/q+1

InChI_3D 1S/C24H28ClF3N6O2/c1-14(2)29-12-17(15-3-5-16(25)6-4-15)23(36)34-9-7-33(8-10-34)22-20-18(24(26,27)28)11-19(35)32-21(20)30-13-31-22/h3-6,13-14,17-18,29H,7-12H2,1-2H3,(H,30,31,32,35)/p+1/t17-,18-/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,4,14,15,16,17,13,21,5,23,7,8,22,18,11,6,9,10,12,24,36,33,34,35,30,25,26,27,28,29,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(26,27,28)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s11;;;s14;s15;s6s13;;;;s7s12s21;s19s20;s18;d5s9;s5d10;s9s11;s10s14s15;s12s16s17;s21s23;d11;d12;s24;s24;s24;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s27;s30;s30;/rC:.6393,7.144,0;-.2282,8.6465,0;1.5098,7.6466,0;.6423,9.1491,0;-3.4748,-.0022,0;-1.739,1.0035,0;-.2253,7.6465,0;1.5157,8.6517,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-2.6069,6.2715,0;-.0013,1.0057,0;-1.7395,3.7589,0;-3.4743,3.7589,0;-1.7395,4.764,0;-3.4743,4.764,0;-.8736,1.5102,0;-2.3748,9.8696,0;-4.1069,8.8696,0;-2.2409,7.6375,0;-1.7409,6.7715,0;-3.2409,9.3696,0;.2492,2.8525,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,3.2613,0;-2.6069,5.2715,0;-2.7409,8.5036,0;.866,-.5001,0;-3.4729,6.7715,0;-.5178,3.4941,0;1.0163,2.2109,0;.8908,3.6195,0;2.3818,9.1517,0;.6385,6.644,0;-.6616,8.8959,0;1.9421,7.3953,0;.6408,9.6491,0;-3.9075,-.2528,0;.1697,1.4755,0;.4912,.9192,0;-1.5694,3.2887,0;-1.247,3.8453,0;-3.9668,3.8453,0;-3.6444,3.2887,0;-1.2473,4.6762,0;-1.5667,5.2332,0;-3.6471,5.2332,0;-3.9665,4.6762,0;-1.1965,1.892,0;-2.6248,10.3026,0;-2.1248,9.4366,0;-1.9418,10.1196,0;-3.8569,8.4366,0;-4.3569,9.3026,0;-4.5399,8.6196,0;-2.6739,7.3875,0;-1.8079,7.8875,0;-1.4909,6.3385,0;-3.4909,9.8026,0;-.8711,-1.0011,0;-3.1739,8.2536,0;-2.3079,8.7536,0;

Duplicates CHEMBL5189610_p7;CHEMBL5200967_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189610_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189610_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189610_p7.sdf

Formula	C₂₄H₂₉ClF₃N₆O₂
MW	525.98
InChIKey	YXJORAFRRFTOMV-LYQGVRRPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.19
logP	2.6632
PSA	95.04
MR	141.181
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.34442
PM7_Total_Energy_ev	-6705.8866
PM7_Electronic_Energy_ev	-61399.09325
PM7_Dipole_Debye	28.23968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.589
PM7_LUMO_Energy_ev	-3.65
PM7_COSMO_Area_square_ang	473.5
PM7_COSMO_Volue_cubic_ang	597.32
PM7_Electron_Affinity_ev	3.65
PM7_Ionization_Energy_ev	11.589
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-7.6195
PM7_Electronigativity_ev	7.6195
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	7.312858074064744
OPENEYE_Name	[(2~{S})-2-(4-chlorophenyl)-3-oxo-3-[4-[(5~{R})-7-oxo-5-(trifluoromethyl)-6,8-dihydro-5~{H}-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propyl]-isopropyl-ammonium
SMILES	c1cc(ccc1C(C(=O)N2CCN(CC2)c3c4c(ncn3)NC(=O)CC4C(F)(F)F)C[NH2+]C(C)C)Cl
Canonical_SMILES	O=C1Nc2ncnc(c2[C@@H](C1)C(F)(F)F)N1CCN(CC1)C(=O)[C@@H](c1ccc(cc1)Cl)C[NH2+]C(C)C
InChI	1/C24H28ClF3N6O2/c1-14(2)29-12-17(15-3-5-16(25)6-4-15)23(36)34-9-7-33(8-10-34)22-20-18(24(26,27)28)11-19(35)32-21(20)30-13-31-22/h3-6,13-14,17-18,29H,7-12H2,1-2H3,(H,30,31,32,35)/p+1/fC24H29ClF3N6O2/h29,32H/q+1
InChI_3D	1S/C24H28ClF3N6O2/c1-14(2)29-12-17(15-3-5-16(25)6-4-15)23(36)34-9-7-33(8-10-34)22-20-18(24(26,27)28)11-19(35)32-21(20)30-13-31-22/h3-6,13-14,17-18,29H,7-12H2,1-2H3,(H,30,31,32,35)/p+1/t17-,18-/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,4,14,15,16,17,13,21,5,23,7,8,22,18,11,6,9,10,12,24,36,33,34,35,30,25,26,27,28,29,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(26,27,28)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s11;;;s14;s15;s6s13;;;;s7s12s21;s19s20;s18;d5s9;s5d10;s9s11;s10s14s15;s12s16s17;s21s23;d11;d12;s24;s24;s24;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s27;s30;s30;/rC:.6393,7.144,0;-.2282,8.6465,0;1.5098,7.6466,0;.6423,9.1491,0;-3.4748,-.0022,0;-1.739,1.0035,0;-.2253,7.6465,0;1.5157,8.6517,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-2.6069,6.2715,0;-.0013,1.0057,0;-1.7395,3.7589,0;-3.4743,3.7589,0;-1.7395,4.764,0;-3.4743,4.764,0;-.8736,1.5102,0;-2.3748,9.8696,0;-4.1069,8.8696,0;-2.2409,7.6375,0;-1.7409,6.7715,0;-3.2409,9.3696,0;.2492,2.8525,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,3.2613,0;-2.6069,5.2715,0;-2.7409,8.5036,0;.866,-.5001,0;-3.4729,6.7715,0;-.5178,3.4941,0;1.0163,2.2109,0;.8908,3.6195,0;2.3818,9.1517,0;.6385,6.644,0;-.6616,8.8959,0;1.9421,7.3953,0;.6408,9.6491,0;-3.9075,-.2528,0;.1697,1.4755,0;.4912,.9192,0;-1.5694,3.2887,0;-1.247,3.8453,0;-3.9668,3.8453,0;-3.6444,3.2887,0;-1.2473,4.6762,0;-1.5667,5.2332,0;-3.6471,5.2332,0;-3.9665,4.6762,0;-1.1965,1.892,0;-2.6248,10.3026,0;-2.1248,9.4366,0;-1.9418,10.1196,0;-3.8569,8.4366,0;-4.3569,9.3026,0;-4.5399,8.6196,0;-2.6739,7.3875,0;-1.8079,7.8875,0;-1.4909,6.3385,0;-3.4909,9.8026,0;-.8711,-1.0011,0;-3.1739,8.2536,0;-2.3079,8.7536,0;
Duplicates	CHEMBL5189610_p7;CHEMBL5200967_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189610_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189610_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189610_p7.sdf