CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199492 (2542464)

Formula C₃₆H₄₁F₆N₅O₅S

MW 769.81

InChIKey LYHLSDCKOXXURC-ZGQWZVPSNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 53

Number_Rings 5

Number_Bonds 98

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.81

logP 6.7348

PSA 135.71

MR 198.404

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.1938

PM7_Total_Energy_ev -10352.76687

PM7_Electronic_Energy_ev -120750.11437

PM7_Dipole_Debye 4.1402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.854

PM7_LUMO_Energy_ev -1.253

PM7_COSMO_Area_square_ang 596.95

PM7_COSMO_Volue_cubic_ang 869.12

PM7_Electron_Affinity_ev 1.253

PM7_Ionization_Energy_ev 7.854

PM7_Energy_Gap_ev 6.601

PM7_Global_Hardness_ev 3.3005

PM7_Global_Softness_ev 0.30298439630359036

PM7_Chemical_Potential_ev -4.5535

PM7_Electronigativity_ev 4.5535

PM7_Back_Donation_Energy_ev -0.825125

PM7_Electrophilicity_ev 3.141094114528102

OPENEYE_Name [2-(allylamino)-4-(trifluoromethyl)-3-pyridyl]-[(2~{R},3~{S})-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[[5-(trifluoromethyl)-3-thienyl]oxy]-1-piperidyl]methanone

SMILES c1ccc(c(c1)N2CCN(CC2)C(=O)C3(CCCN(C3CCC)C(=O)c4c(ccnc4NCC=C)C(F)(F)F)Oc5cc(sc5)C(F)(F)F)OCCO

Canonical_SMILES OCCOc1ccccc1N1CCN(CC1)C(=O)[C@@]1(CCCN([C@@H]1CCC)C(=O)c1c(NCC=C)nccc1C(F)(F)F)Oc1csc(c1)C(F)(F)F

InChI 1/C36H41F6N5O5S/c1-3-8-28-34(52-24-22-29(53-23-24)36(40,41)42,33(50)46-18-16-45(17-19-46)26-9-5-6-10-27(26)51-21-20-48)12-7-15-47(28)32(49)30-25(35(37,38)39)11-14-44-31(30)43-13-4-2/h4-6,9-11,14,22-23,28,48H,2-3,7-8,12-13,15-21H2,1H3,(H,43,44)/f/h43H

InChI_3D 1S/C36H41F6N5O5S/c1-3-8-28-34(52-24-22-29(53-23-24)36(40,41)42,33(50)46-18-16-45(17-19-46)26-9-5-6-10-27(26)51-21-20-48)12-7-15-47(28)32(49)30-25(35(37,38)39)11-14-44-31(30)43-13-4-2/h4-6,9-11,14,22-23,28,48H,2-3,7-8,12-13,15-21H2,1H3,(H,43,44)/t28-,34+/m1/s1

AuxInfo 1/1/N:29,16,32,17,1,2,20,31,3,4,5,21,30,7,22,23,24,25,26,33,34,6,8,13,10,11,12,27,14,9,15,18,19,28,35,36,47,48,49,50,51,52,41,37,38,40,39,44,42,43,46,45,53/E:(16,17)(18,19)(37,38,39)(40,41,42)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;;s5d9;d3;d4s11;s6d8;d6;s9;;d16;s9;;;s20;s20;;;s23;s24;;s19s21s27;;s17;s27;s29s31;;s33;s10;s14;s7d15;s11s23s24;s18s22s27;s19s25s26;s15s30;d18;d19;s33;s13s28;s12s34;s35;s35;s35;s36;s36;s36;s8s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s41;s44;/rC:11.8182,-1.2497,0;12.1653,-2.1876,0;10.8335,-1.0757,0;11.5211,-2.9592,0;-.8675,.4975,0;8.9265,2.7206,0;-.8675,1.5027,0;7.4021,3.2746,0;.8675,.4975,0;;10.1892,-1.8473,0;10.5298,-2.793,0;7.9636,2.4452,0;8.9595,3.72,0;.8675,1.5027,0;.8764,4.5027,0;1.7409,4.0001,0;2.3818,-.3797,0;6.2403,-1.149,0;4.7772,1.9996,0;5.6411,1.4958,0;3.906,1.4982,0;8.5635,-2.4407,0;8.8655,-.7324,0;7.5737,-2.2656,0;7.8758,-.5573,0;4.7713,-.0056,0;5.6426,.4957,0;2.368,-2.8842,0;1.7379,3.0001,0;3.6497,-1.349,0;3.0089,-2.1166,0;10.5775,-5.4383,0;10.2332,-4.4995,0;0,-1,0;9.7891,4.2782,0;0,2.0104,0;9.2045,-1.6732,0;3.8986,.4931,0;7.225,-1.3231,0;1.735,2.0001,0;2.3803,-1.3797,0;5.5971,-1.9147,0;10.9219,-6.3771,0;7.3658,.8005,0;9.8889,-3.5606,0;1,-1,0;-1,-1,0;0,-2,0;10.3474,3.4485,0;9.2309,5.1079,0;10.6188,4.8365,0;8.0208,4.066,0;12.1387,-.8659,0;12.658,-2.2725,0;10.662,-.606,0;11.6946,-3.4281,0;-1.3001,.2469,0;9.3206,2.413,0;-1.3012,1.7514,0;6.9024,3.2917,0;.8778,5.0027,0;.4426,4.254,0;2.1746,4.2489,0;5.0999,2.3815,0;4.4568,2.3834,0;6.1335,1.4087,0;5.8132,1.9652,0;3.7366,1.9686,0;3.4131,1.414,0;8.9968,-2.6901,0;8.3927,-2.9106,0;8.8662,-.2324,0;9.3581,-.6467,0;7.5745,-2.7656,0;7.0816,-2.3541,0;7.4439,-.3055,0;8.0479,-.0879,0;5.0929,-.3884,0;2.7518,-3.2047,0;1.9842,-2.5638,0;2.0475,-3.2681,0;2.2379,2.9987,0;1.2379,3.0016,0;4.0336,-1.6694,0;3.2659,-1.0285,0;2.625,-1.7962,0;3.3927,-2.437,0;11.047,-5.2661,0;10.1081,-5.6105,0;9.7638,-4.6716,0;10.7026,-4.3273,0;2.1673,1.7489,0;11.4145,-6.4627,0;

Duplicates CHEMBL5199492

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199492.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199492.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199492.sdf

Formula	C₃₆H₄₁F₆N₅O₅S
MW	769.81
InChIKey	LYHLSDCKOXXURC-ZGQWZVPSNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	53
Number_Rings	5
Number_Bonds	98
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.81
logP	6.7348
PSA	135.71
MR	198.404
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.1938
PM7_Total_Energy_ev	-10352.76687
PM7_Electronic_Energy_ev	-120750.11437
PM7_Dipole_Debye	4.1402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.854
PM7_LUMO_Energy_ev	-1.253
PM7_COSMO_Area_square_ang	596.95
PM7_COSMO_Volue_cubic_ang	869.12
PM7_Electron_Affinity_ev	1.253
PM7_Ionization_Energy_ev	7.854
PM7_Energy_Gap_ev	6.601
PM7_Global_Hardness_ev	3.3005
PM7_Global_Softness_ev	0.30298439630359036
PM7_Chemical_Potential_ev	-4.5535
PM7_Electronigativity_ev	4.5535
PM7_Back_Donation_Energy_ev	-0.825125
PM7_Electrophilicity_ev	3.141094114528102
OPENEYE_Name	[2-(allylamino)-4-(trifluoromethyl)-3-pyridyl]-[(2~{R},3~{S})-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[[5-(trifluoromethyl)-3-thienyl]oxy]-1-piperidyl]methanone
SMILES	c1ccc(c(c1)N2CCN(CC2)C(=O)C3(CCCN(C3CCC)C(=O)c4c(ccnc4NCC=C)C(F)(F)F)Oc5cc(sc5)C(F)(F)F)OCCO
Canonical_SMILES	OCCOc1ccccc1N1CCN(CC1)C(=O)[C@@]1(CCCN([C@@H]1CCC)C(=O)c1c(NCC=C)nccc1C(F)(F)F)Oc1csc(c1)C(F)(F)F
InChI	1/C36H41F6N5O5S/c1-3-8-28-34(52-24-22-29(53-23-24)36(40,41)42,33(50)46-18-16-45(17-19-46)26-9-5-6-10-27(26)51-21-20-48)12-7-15-47(28)32(49)30-25(35(37,38)39)11-14-44-31(30)43-13-4-2/h4-6,9-11,14,22-23,28,48H,2-3,7-8,12-13,15-21H2,1H3,(H,43,44)/f/h43H
InChI_3D	1S/C36H41F6N5O5S/c1-3-8-28-34(52-24-22-29(53-23-24)36(40,41)42,33(50)46-18-16-45(17-19-46)26-9-5-6-10-27(26)51-21-20-48)12-7-15-47(28)32(49)30-25(35(37,38)39)11-14-44-31(30)43-13-4-2/h4-6,9-11,14,22-23,28,48H,2-3,7-8,12-13,15-21H2,1H3,(H,43,44)/t28-,34+/m1/s1
AuxInfo	1/1/N:29,16,32,17,1,2,20,31,3,4,5,21,30,7,22,23,24,25,26,33,34,6,8,13,10,11,12,27,14,9,15,18,19,28,35,36,47,48,49,50,51,52,41,37,38,40,39,44,42,43,46,45,53/E:(16,17)(18,19)(37,38,39)(40,41,42)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;;s5d9;d3;d4s11;s6d8;d6;s9;;d16;s9;;;s20;s20;;;s23;s24;;s19s21s27;;s17;s27;s29s31;;s33;s10;s14;s7d15;s11s23s24;s18s22s27;s19s25s26;s15s30;d18;d19;s33;s13s28;s12s34;s35;s35;s35;s36;s36;s36;s8s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s41;s44;/rC:11.8182,-1.2497,0;12.1653,-2.1876,0;10.8335,-1.0757,0;11.5211,-2.9592,0;-.8675,.4975,0;8.9265,2.7206,0;-.8675,1.5027,0;7.4021,3.2746,0;.8675,.4975,0;;10.1892,-1.8473,0;10.5298,-2.793,0;7.9636,2.4452,0;8.9595,3.72,0;.8675,1.5027,0;.8764,4.5027,0;1.7409,4.0001,0;2.3818,-.3797,0;6.2403,-1.149,0;4.7772,1.9996,0;5.6411,1.4958,0;3.906,1.4982,0;8.5635,-2.4407,0;8.8655,-.7324,0;7.5737,-2.2656,0;7.8758,-.5573,0;4.7713,-.0056,0;5.6426,.4957,0;2.368,-2.8842,0;1.7379,3.0001,0;3.6497,-1.349,0;3.0089,-2.1166,0;10.5775,-5.4383,0;10.2332,-4.4995,0;0,-1,0;9.7891,4.2782,0;0,2.0104,0;9.2045,-1.6732,0;3.8986,.4931,0;7.225,-1.3231,0;1.735,2.0001,0;2.3803,-1.3797,0;5.5971,-1.9147,0;10.9219,-6.3771,0;7.3658,.8005,0;9.8889,-3.5606,0;1,-1,0;-1,-1,0;0,-2,0;10.3474,3.4485,0;9.2309,5.1079,0;10.6188,4.8365,0;8.0208,4.066,0;12.1387,-.8659,0;12.658,-2.2725,0;10.662,-.606,0;11.6946,-3.4281,0;-1.3001,.2469,0;9.3206,2.413,0;-1.3012,1.7514,0;6.9024,3.2917,0;.8778,5.0027,0;.4426,4.254,0;2.1746,4.2489,0;5.0999,2.3815,0;4.4568,2.3834,0;6.1335,1.4087,0;5.8132,1.9652,0;3.7366,1.9686,0;3.4131,1.414,0;8.9968,-2.6901,0;8.3927,-2.9106,0;8.8662,-.2324,0;9.3581,-.6467,0;7.5745,-2.7656,0;7.0816,-2.3541,0;7.4439,-.3055,0;8.0479,-.0879,0;5.0929,-.3884,0;2.7518,-3.2047,0;1.9842,-2.5638,0;2.0475,-3.2681,0;2.2379,2.9987,0;1.2379,3.0016,0;4.0336,-1.6694,0;3.2659,-1.0285,0;2.625,-1.7962,0;3.3927,-2.437,0;11.047,-5.2661,0;10.1081,-5.6105,0;9.7638,-4.6716,0;10.7026,-4.3273,0;2.1673,1.7489,0;11.4145,-6.4627,0;
Duplicates	CHEMBL5199492
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199492.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199492.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199492.sdf