CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194299_p7 (2536902)

Formula C₂₉H₃₁ClF₃N₄O

MW 544.04

InChIKey RPKPMGRPXLRWGH-YPXQORNYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.31

logP 6.3763

PSA 49.67

MR 151.823

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.54383

PM7_Total_Energy_ev -6678.78682

PM7_Electronic_Energy_ev -59520.18553

PM7_Dipole_Debye 27.89872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.246

PM7_LUMO_Energy_ev -3.492

PM7_COSMO_Area_square_ang 522.5

PM7_COSMO_Volue_cubic_ang 629.1

PM7_Electron_Affinity_ev 3.492

PM7_Ionization_Energy_ev 11.246

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -7.369

PM7_Electronigativity_ev 7.369

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 7.003115940159917

OPENEYE_Name 5-[4-chloro-3-(trifluoromethyl)phenyl]-~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]pyridine-2-carboxamide

SMILES c1cc(c(cc1c2ccc(nc2)C(=O)NC3Cc4c(c(ccc4N5CC[NH+](CC5)C)C)CC3)C(F)(F)F)Cl

Canonical_SMILES C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1ccc(c(c1)C(F)(F)F)Cl)C

InChI 1/C29H30ClF3N4O/c1-18-3-10-27(37-13-11-36(2)12-14-37)23-16-21(6-7-22(18)23)35-28(38)26-9-5-20(17-34-26)19-4-8-25(30)24(15-19)29(31,32)33/h3-5,8-10,15,17,21H,6-7,11-14,16H2,1-2H3,(H,35,38)/p+1/fC29H31ClF3N4O/h35-36H/q+1

InChI_3D 1S/C29H30ClF3N4O/c1-18-3-10-27(37-13-11-36(2)12-14-37)23-16-21(6-7-22(18)23)35-28(38)26-9-5-20(17-34-26)19-4-8-25(30)24(15-19)29(31,32)33/h3-5,8-10,15,17,21H,6-7,11-14,16H2,1-2H3,(H,35,38)/p+1/t21-/m0/s1

AuxInfo 1/1/N:27,28,3,1,2,21,19,5,6,4,24,25,22,23,7,20,8,13,9,10,26,11,12,14,16,17,15,18,29,38,35,36,37,30,33,32,31,34/E:(11,12)(13,14)(31,32,33)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s1d7;s2d8s9;;s11;s3d11;s7;s4d12;s5d14;s6;s17;s11;s12;s19;;;s22;s23;s20s21;s13;;s14;s8d17;s15s22s23;s24s25s28;s18s26;d18;s29;s29;s29;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s33;s32;/rC:2.5981,.4975,0;;.1541,7.4765,0;-.8358,7.299,0;3.4679,-.0063,0;-.8675,.4975,0;1.7284,-1.0038,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;.4606,5.7666,0;-.5295,5.5904,0;.7972,6.71,0;2.5982,-1.5076,0;-1.1825,6.3551,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;1.1047,5.0016,0;-.8755,4.6492,0;.7652,4.0558,0;-3.5479,6.8122,0;-3.2417,5.1046,0;-4.5372,6.6348,0;-4.2311,4.9272,0;-.225,3.8796,0;1.7815,6.8868,0;-6.4001,6.565,0;2.5938,-2.5076,0;0,2.0104,0;-2.905,6.0462,0;-4.8837,5.6915,0;-1.7379,3.0001,0;-2.5995,1.4976,0;3.5938,-2.512,0;1.5939,-2.5032,0;2.5894,-3.5076,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;.3244,7.9466,0;-1.1572,7.682,0;3.9006,.2443,0;-1.3001,.2469,0;1.2947,-1.2525,0;1.3012,1.7514,0;1.5385,4.7531,0;1.4251,5.3854,0;-1.3083,4.8996,0;-1.1964,4.2657,0;.7664,3.5558,0;1.2579,3.9707,0;-3.1151,7.0626,0;-3.7198,7.2817,0;-3.2398,4.6046,0;-2.7489,5.0201,0;-4.5377,7.1348,0;-5.0295,6.7221,0;-4.6624,4.6743,0;-4.0578,4.4582,0;-.0529,3.4101,0;1.8699,6.3947,0;1.6931,7.379,0;2.2736,6.9752,0;-6.6496,6.1318,0;-6.1505,6.9983,0;-6.8333,6.8146,0;-2.1717,3.2489,0;-5.2032,5.3069,0;

Duplicates CHEMBL5194299_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194299_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194299_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194299_p7.sdf

Formula	C₂₉H₃₁ClF₃N₄O
MW	544.04
InChIKey	RPKPMGRPXLRWGH-YPXQORNYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.31
logP	6.3763
PSA	49.67
MR	151.823
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.54383
PM7_Total_Energy_ev	-6678.78682
PM7_Electronic_Energy_ev	-59520.18553
PM7_Dipole_Debye	27.89872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.246
PM7_LUMO_Energy_ev	-3.492
PM7_COSMO_Area_square_ang	522.5
PM7_COSMO_Volue_cubic_ang	629.1
PM7_Electron_Affinity_ev	3.492
PM7_Ionization_Energy_ev	11.246
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-7.369
PM7_Electronigativity_ev	7.369
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	7.003115940159917
OPENEYE_Name	5-[4-chloro-3-(trifluoromethyl)phenyl]-~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]pyridine-2-carboxamide
SMILES	c1cc(c(cc1c2ccc(nc2)C(=O)NC3Cc4c(c(ccc4N5CC[NH+](CC5)C)C)CC3)C(F)(F)F)Cl
Canonical_SMILES	C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1ccc(c(c1)C(F)(F)F)Cl)C
InChI	1/C29H30ClF3N4O/c1-18-3-10-27(37-13-11-36(2)12-14-37)23-16-21(6-7-22(18)23)35-28(38)26-9-5-20(17-34-26)19-4-8-25(30)24(15-19)29(31,32)33/h3-5,8-10,15,17,21H,6-7,11-14,16H2,1-2H3,(H,35,38)/p+1/fC29H31ClF3N4O/h35-36H/q+1
InChI_3D	1S/C29H30ClF3N4O/c1-18-3-10-27(37-13-11-36(2)12-14-37)23-16-21(6-7-22(18)23)35-28(38)26-9-5-20(17-34-26)19-4-8-25(30)24(15-19)29(31,32)33/h3-5,8-10,15,17,21H,6-7,11-14,16H2,1-2H3,(H,35,38)/p+1/t21-/m0/s1
AuxInfo	1/1/N:27,28,3,1,2,21,19,5,6,4,24,25,22,23,7,20,8,13,9,10,26,11,12,14,16,17,15,18,29,38,35,36,37,30,33,32,31,34/E:(11,12)(13,14)(31,32,33)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s1d7;s2d8s9;;s11;s3d11;s7;s4d12;s5d14;s6;s17;s11;s12;s19;;;s22;s23;s20s21;s13;;s14;s8d17;s15s22s23;s24s25s28;s18s26;d18;s29;s29;s29;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s33;s32;/rC:2.5981,.4975,0;;.1541,7.4765,0;-.8358,7.299,0;3.4679,-.0063,0;-.8675,.4975,0;1.7284,-1.0038,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;.4606,5.7666,0;-.5295,5.5904,0;.7972,6.71,0;2.5982,-1.5076,0;-1.1825,6.3551,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;1.1047,5.0016,0;-.8755,4.6492,0;.7652,4.0558,0;-3.5479,6.8122,0;-3.2417,5.1046,0;-4.5372,6.6348,0;-4.2311,4.9272,0;-.225,3.8796,0;1.7815,6.8868,0;-6.4001,6.565,0;2.5938,-2.5076,0;0,2.0104,0;-2.905,6.0462,0;-4.8837,5.6915,0;-1.7379,3.0001,0;-2.5995,1.4976,0;3.5938,-2.512,0;1.5939,-2.5032,0;2.5894,-3.5076,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;.3244,7.9466,0;-1.1572,7.682,0;3.9006,.2443,0;-1.3001,.2469,0;1.2947,-1.2525,0;1.3012,1.7514,0;1.5385,4.7531,0;1.4251,5.3854,0;-1.3083,4.8996,0;-1.1964,4.2657,0;.7664,3.5558,0;1.2579,3.9707,0;-3.1151,7.0626,0;-3.7198,7.2817,0;-3.2398,4.6046,0;-2.7489,5.0201,0;-4.5377,7.1348,0;-5.0295,6.7221,0;-4.6624,4.6743,0;-4.0578,4.4582,0;-.0529,3.4101,0;1.8699,6.3947,0;1.6931,7.379,0;2.2736,6.9752,0;-6.6496,6.1318,0;-6.1505,6.9983,0;-6.8333,6.8146,0;-2.1717,3.2489,0;-5.2032,5.3069,0;
Duplicates	CHEMBL5194299_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194299_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194299_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194299_p7.sdf