CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199393_p7 (2542350)

Formula C₃₀H₃₈F₆N₅O

MW 598.66

InChIKey YDZKVILRCMWKOA-IQJTUWFCNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.17

logP 6.5467

PSA 52.05

MR 161.823

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.40116

PM7_Total_Energy_ev -8213.66955

PM7_Electronic_Energy_ev -75668.25937

PM7_Dipole_Debye 24.81478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.564

PM7_LUMO_Energy_ev -3.407

PM7_COSMO_Area_square_ang 563.82

PM7_COSMO_Volue_cubic_ang 694.85

PM7_Electron_Affinity_ev 3.407

PM7_Ionization_Energy_ev 10.564

PM7_Energy_Gap_ev 7.157

PM7_Global_Hardness_ev 3.5785

PM7_Global_Softness_ev 0.2794466955428252

PM7_Chemical_Potential_ev -6.9855

PM7_Electronigativity_ev 6.9855

PM7_Back_Donation_Energy_ev -0.894625

PM7_Electrophilicity_ev 6.8181095780354894

OPENEYE_Name 4-[3,5-bis(trifluoromethyl)anilino]-~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]piperidine-1-carboxamide

SMILES c1cc(c2c(c1C)CCC(C2)NC(=O)N3CCC(CC3)Nc4cc(cc(c4)C(F)(F)F)C(F)(F)F)N5CC[NH+](CC5)C

Canonical_SMILES C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)N1CC[C@H](CC1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C

InChI 1/C30H37F6N5O/c1-19-3-6-27(40-13-11-39(2)12-14-40)26-18-23(4-5-25(19)26)38-28(42)41-9-7-22(8-10-41)37-24-16-20(29(31,32)33)15-21(17-24)30(34,35)36/h3,6,15-17,22-23,37H,4-5,7-14,18H2,1-2H3,(H,38,42)/p+1/fC30H38F6N5O/h38-39H/q+1

InChI_3D 1S/C30H37F6N5O/c1-19-3-6-27(40-13-11-39(2)12-14-40)26-18-23(4-5-25(19)26)38-28(42)41-9-7-22(8-10-41)37-24-16-20(29(31,32)33)15-21(17-24)30(34,35)36/h3,6,15-17,22-23,37H,4-5,7-14,18H2,1-2H3,(H,38,42)/p+1/t23-/m0/s1

AuxInfo 1/1/N:27,28,1,16,14,2,17,18,19,20,23,24,21,22,3,4,5,15,8,9,10,26,25,12,6,7,11,13,29,30,37,38,39,40,41,42,34,35,33,31,32,36/E:(7,8)(9,10)(11,12)(13,14)(16,17)(20,21)(29,30)(31,32,33,34,35,36)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;s1d6;d3s4;s3d5;s2d7;d4s5;;s6;s7;s14;;;s17;s18;;;s21;s22;s15s16;s17s18;s8;;s9;s10;s11s21s22;s13s19s20;s23s24s28;s12s26;s13s25;d13;s29;s29;s29;s30;s30;s30;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s34;s35;s33;/rC:-3.7852,7.3957,0;-4.1292,6.4507,0;.0912,-4.1695,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-2.1529,6.8015,0;-2.4981,5.8569,0;-2.7993,7.5666,0;-.5531,-3.4047,0;1.0767,-3.9997,0;-3.4874,5.6766,0;.7807,-2.281,0;0,3.0104,0;-1.1678,6.9738,0;-1.8583,5.0847,0;-.5208,6.205,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0713,3.8614,0;-3.4412,3.2679,0;-5.4152,2.9169,0;-3.785,2.3235,0;-.866,5.2604,0;;-2.4576,8.5064,0;-6.291,1.2713,0;-1.5378,-3.5788,0;1.7177,-4.7673,0;-4.086,4.0322,0;0,2.0104,0;-4.7737,2.1433,0;1.1236,-1.3417,0;-.866,3.5104,0;.866,3.5104,0;-1.3637,-4.5635,0;-1.7119,-2.5941,0;-2.5225,-3.7529,0;2.4853,-4.1263,0;.9501,-5.4082,0;2.3586,-5.5349,0;-4.106,7.7792,0;-4.6219,6.3653,0;-.0802,-4.6392,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-.7349,7.224,0;-1.3386,7.4437,0;-2.2923,4.8364,0;-1.688,4.6146,0;-.0879,5.9548,0;-.1996,6.5882,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.0704,4.3614,0;-5.5636,3.9487,0;-3.008,3.0183,0;-3.1205,3.6515,0;-5.8477,3.1678,0;-5.7381,2.5352,0;-3.7831,1.8235,0;-3.2925,2.2376,0;-.3737,5.1732,0;-.321,-.3833,0;-1.9877,8.3355,0;-2.9275,8.6773,0;-2.2867,8.9763,0;-6.5401,1.7048,0;-6.0419,.8378,0;-6.7245,1.0222,0;1.6161,-1.2553,0;-1.299,3.2604,0;-4.6018,1.6738,0;

Duplicates CHEMBL5199393_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199393_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199393_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199393_p7.sdf

Formula	C₃₀H₃₈F₆N₅O
MW	598.66
InChIKey	YDZKVILRCMWKOA-IQJTUWFCNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.17
logP	6.5467
PSA	52.05
MR	161.823
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.40116
PM7_Total_Energy_ev	-8213.66955
PM7_Electronic_Energy_ev	-75668.25937
PM7_Dipole_Debye	24.81478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.564
PM7_LUMO_Energy_ev	-3.407
PM7_COSMO_Area_square_ang	563.82
PM7_COSMO_Volue_cubic_ang	694.85
PM7_Electron_Affinity_ev	3.407
PM7_Ionization_Energy_ev	10.564
PM7_Energy_Gap_ev	7.157
PM7_Global_Hardness_ev	3.5785
PM7_Global_Softness_ev	0.2794466955428252
PM7_Chemical_Potential_ev	-6.9855
PM7_Electronigativity_ev	6.9855
PM7_Back_Donation_Energy_ev	-0.894625
PM7_Electrophilicity_ev	6.8181095780354894
OPENEYE_Name	4-[3,5-bis(trifluoromethyl)anilino]-~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]piperidine-1-carboxamide
SMILES	c1cc(c2c(c1C)CCC(C2)NC(=O)N3CCC(CC3)Nc4cc(cc(c4)C(F)(F)F)C(F)(F)F)N5CC[NH+](CC5)C
Canonical_SMILES	C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)N1CC[C@H](CC1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
InChI	1/C30H37F6N5O/c1-19-3-6-27(40-13-11-39(2)12-14-40)26-18-23(4-5-25(19)26)38-28(42)41-9-7-22(8-10-41)37-24-16-20(29(31,32)33)15-21(17-24)30(34,35)36/h3,6,15-17,22-23,37H,4-5,7-14,18H2,1-2H3,(H,38,42)/p+1/fC30H38F6N5O/h38-39H/q+1
InChI_3D	1S/C30H37F6N5O/c1-19-3-6-27(40-13-11-39(2)12-14-40)26-18-23(4-5-25(19)26)38-28(42)41-9-7-22(8-10-41)37-24-16-20(29(31,32)33)15-21(17-24)30(34,35)36/h3,6,15-17,22-23,37H,4-5,7-14,18H2,1-2H3,(H,38,42)/p+1/t23-/m0/s1
AuxInfo	1/1/N:27,28,1,16,14,2,17,18,19,20,23,24,21,22,3,4,5,15,8,9,10,26,25,12,6,7,11,13,29,30,37,38,39,40,41,42,34,35,33,31,32,36/E:(7,8)(9,10)(11,12)(13,14)(16,17)(20,21)(29,30)(31,32,33,34,35,36)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;s1d6;d3s4;s3d5;s2d7;d4s5;;s6;s7;s14;;;s17;s18;;;s21;s22;s15s16;s17s18;s8;;s9;s10;s11s21s22;s13s19s20;s23s24s28;s12s26;s13s25;d13;s29;s29;s29;s30;s30;s30;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s34;s35;s33;/rC:-3.7852,7.3957,0;-4.1292,6.4507,0;.0912,-4.1695,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-2.1529,6.8015,0;-2.4981,5.8569,0;-2.7993,7.5666,0;-.5531,-3.4047,0;1.0767,-3.9997,0;-3.4874,5.6766,0;.7807,-2.281,0;0,3.0104,0;-1.1678,6.9738,0;-1.8583,5.0847,0;-.5208,6.205,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0713,3.8614,0;-3.4412,3.2679,0;-5.4152,2.9169,0;-3.785,2.3235,0;-.866,5.2604,0;;-2.4576,8.5064,0;-6.291,1.2713,0;-1.5378,-3.5788,0;1.7177,-4.7673,0;-4.086,4.0322,0;0,2.0104,0;-4.7737,2.1433,0;1.1236,-1.3417,0;-.866,3.5104,0;.866,3.5104,0;-1.3637,-4.5635,0;-1.7119,-2.5941,0;-2.5225,-3.7529,0;2.4853,-4.1263,0;.9501,-5.4082,0;2.3586,-5.5349,0;-4.106,7.7792,0;-4.6219,6.3653,0;-.0802,-4.6392,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-.7349,7.224,0;-1.3386,7.4437,0;-2.2923,4.8364,0;-1.688,4.6146,0;-.0879,5.9548,0;-.1996,6.5882,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.0704,4.3614,0;-5.5636,3.9487,0;-3.008,3.0183,0;-3.1205,3.6515,0;-5.8477,3.1678,0;-5.7381,2.5352,0;-3.7831,1.8235,0;-3.2925,2.2376,0;-.3737,5.1732,0;-.321,-.3833,0;-1.9877,8.3355,0;-2.9275,8.6773,0;-2.2867,8.9763,0;-6.5401,1.7048,0;-6.0419,.8378,0;-6.7245,1.0222,0;1.6161,-1.2553,0;-1.299,3.2604,0;-4.6018,1.6738,0;
Duplicates	CHEMBL5199393_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199393_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199393_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199393_p7.sdf