CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189775_p7 (2531893)

Formula C₃₇H₄₆F₆N₅O₆S

MW 802.86

InChIKey UUTNFGWSYUQRQW-CXEDINFQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 101

Number_Heavy_Atoms 55

Number_Rings 5

Number_Bonds 105

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.88

logP 4.5872

PSA 137.35

MR 205.025

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.76354

PM7_Total_Energy_ev -10832.12323

PM7_Electronic_Energy_ev -129909.50223

PM7_Dipole_Debye 31.87805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.883

PM7_LUMO_Energy_ev -3.812

PM7_COSMO_Area_square_ang 627.62

PM7_COSMO_Volue_cubic_ang 925.76

PM7_Electron_Affinity_ev 3.812

PM7_Ionization_Energy_ev 9.883

PM7_Energy_Gap_ev 6.071

PM7_Global_Hardness_ev 3.0355

PM7_Global_Softness_ev 0.3294350189425136

PM7_Chemical_Potential_ev -6.8475

PM7_Electronigativity_ev 6.8475

PM7_Back_Donation_Energy_ev -0.758875

PM7_Electrophilicity_ev 7.723316792950091

OPENEYE_Name 2-[[3-[(2~{R},3~{S})-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[[5-(trifluoromethyl)-3-thienyl]oxy]piperidine-1-carbonyl]-4-(trifluoromethyl)-2-pyridyl]oxy]ethyl-dimethyl-ammonium

SMILES c1ccc(c(c1)N2CCN(CC2)C(=O)C3(CCCN(C3CCC)C(=O)c4c(ccnc4OCC[NH+](C)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(nccc1C(F)(F)F)OCC[NH+](C)C)Oc1csc(c1)C(F)(F)F

InChI 1/C37H45F6N5O6S/c1-4-8-29-35(54-25-23-30(55-24-25)37(41,42)43,34(51)47-17-15-46(16-18-47)27-9-5-6-10-28(27)52-22-20-49)12-7-14-48(29)33(50)31-26(36(38,39)40)11-13-44-32(31)53-21-19-45(2)3/h5-6,9-11,13,23-24,29,49H,4,7-8,12,14-22H2,1-3H3/p+1/fC37H46F6N5O6S/h45H/q+1

InChI_3D 1S/C37H45F6N5O6S/c1-4-8-29-35(54-25-23-30(55-24-25)37(41,42)43,34(51)47-17-15-46(16-18-47)27-9-5-6-10-28(27)52-22-20-49)12-7-14-48(29)33(50)31-26(36(38,39)40)11-13-44-32(31)53-21-19-45(2)3/h5-6,9-11,13,23-24,29,49H,4,7-8,12,14-22H2,1-3H3/p+1/t29-,35+/m1/s1

AuxInfo 1/1/N:27,28,29,31,1,2,18,30,3,4,5,19,7,20,21,22,23,24,32,34,33,35,6,8,13,10,11,12,25,14,9,15,16,17,26,36,37,49,50,51,52,53,54,38,42,39,41,40,45,43,44,47,48,46,55/E:(2,3)(15,16)(17,18)(38,39,40)(41,42,43)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;;s5d9;d3;d4s11;s6d8;d6;s9;s9;;;s18;s18;;;s21;s22;;s17s19s25;;;;s25;s27s30;;s32;;s34;s10;s14;s7d15;s11s21s22;s16s20s25;s17s23s24;s28s29s32;d16;d17;s34;s13s26;s12s35;s15s33;s36;s36;s36;s37;s37;s37;s8s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s45;s42;/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;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;3.3945,5.3703,0;2.3974,6.3732,0;3.6497,-1.349,0;3.0089,-2.1166,0;2.3915,4.3732,0;2.3886,3.3732,0;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;2.3945,5.3732,0;2.3803,-1.3797,0;5.5971,-1.9147,0;10.9219,-6.3771,0;7.3658,.8005,0;9.8889,-3.5606,0;2.3856,2.3732,0;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;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;3.393,4.8703,0;3.3959,5.8703,0;3.8945,5.3688,0;2.8974,6.3717,0;1.8974,6.3747,0;2.3989,6.8732,0;4.0336,-1.6694,0;3.2659,-1.0285,0;2.625,-1.7962,0;3.3927,-2.437,0;2.8915,4.3717,0;1.8915,4.3747,0;2.8886,3.3717,0;1.8886,3.3747,0;11.047,-5.2661,0;10.1081,-5.6105,0;9.7638,-4.6716,0;10.7026,-4.3273,0;11.4145,-6.4627,0;1.8945,5.3747,0;

Duplicates CHEMBL5189775_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189775_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189775_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189775_p7.sdf

Formula	C₃₇H₄₆F₆N₅O₆S
MW	802.86
InChIKey	UUTNFGWSYUQRQW-CXEDINFQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	101
Number_Heavy_Atoms	55
Number_Rings	5
Number_Bonds	105
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.88
logP	4.5872
PSA	137.35
MR	205.025
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.76354
PM7_Total_Energy_ev	-10832.12323
PM7_Electronic_Energy_ev	-129909.50223
PM7_Dipole_Debye	31.87805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.883
PM7_LUMO_Energy_ev	-3.812
PM7_COSMO_Area_square_ang	627.62
PM7_COSMO_Volue_cubic_ang	925.76
PM7_Electron_Affinity_ev	3.812
PM7_Ionization_Energy_ev	9.883
PM7_Energy_Gap_ev	6.071
PM7_Global_Hardness_ev	3.0355
PM7_Global_Softness_ev	0.3294350189425136
PM7_Chemical_Potential_ev	-6.8475
PM7_Electronigativity_ev	6.8475
PM7_Back_Donation_Energy_ev	-0.758875
PM7_Electrophilicity_ev	7.723316792950091
OPENEYE_Name	2-[[3-[(2~{R},3~{S})-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[[5-(trifluoromethyl)-3-thienyl]oxy]piperidine-1-carbonyl]-4-(trifluoromethyl)-2-pyridyl]oxy]ethyl-dimethyl-ammonium
SMILES	c1ccc(c(c1)N2CCN(CC2)C(=O)C3(CCCN(C3CCC)C(=O)c4c(ccnc4OCC[NH+](C)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(nccc1C(F)(F)F)OCC[NH+](C)C)Oc1csc(c1)C(F)(F)F
InChI	1/C37H45F6N5O6S/c1-4-8-29-35(54-25-23-30(55-24-25)37(41,42)43,34(51)47-17-15-46(16-18-47)27-9-5-6-10-28(27)52-22-20-49)12-7-14-48(29)33(50)31-26(36(38,39)40)11-13-44-32(31)53-21-19-45(2)3/h5-6,9-11,13,23-24,29,49H,4,7-8,12,14-22H2,1-3H3/p+1/fC37H46F6N5O6S/h45H/q+1
InChI_3D	1S/C37H45F6N5O6S/c1-4-8-29-35(54-25-23-30(55-24-25)37(41,42)43,34(51)47-17-15-46(16-18-47)27-9-5-6-10-28(27)52-22-20-49)12-7-14-48(29)33(50)31-26(36(38,39)40)11-13-44-32(31)53-21-19-45(2)3/h5-6,9-11,13,23-24,29,49H,4,7-8,12,14-22H2,1-3H3/p+1/t29-,35+/m1/s1
AuxInfo	1/1/N:27,28,29,31,1,2,18,30,3,4,5,19,7,20,21,22,23,24,32,34,33,35,6,8,13,10,11,12,25,14,9,15,16,17,26,36,37,49,50,51,52,53,54,38,42,39,41,40,45,43,44,47,48,46,55/E:(2,3)(15,16)(17,18)(38,39,40)(41,42,43)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;;s5d9;d3;d4s11;s6d8;d6;s9;s9;;;s18;s18;;;s21;s22;;s17s19s25;;;;s25;s27s30;;s32;;s34;s10;s14;s7d15;s11s21s22;s16s20s25;s17s23s24;s28s29s32;d16;d17;s34;s13s26;s12s35;s15s33;s36;s36;s36;s37;s37;s37;s8s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s45;s42;/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;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;3.3945,5.3703,0;2.3974,6.3732,0;3.6497,-1.349,0;3.0089,-2.1166,0;2.3915,4.3732,0;2.3886,3.3732,0;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;2.3945,5.3732,0;2.3803,-1.3797,0;5.5971,-1.9147,0;10.9219,-6.3771,0;7.3658,.8005,0;9.8889,-3.5606,0;2.3856,2.3732,0;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;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;3.393,4.8703,0;3.3959,5.8703,0;3.8945,5.3688,0;2.8974,6.3717,0;1.8974,6.3747,0;2.3989,6.8732,0;4.0336,-1.6694,0;3.2659,-1.0285,0;2.625,-1.7962,0;3.3927,-2.437,0;2.8915,4.3717,0;1.8915,4.3747,0;2.8886,3.3717,0;1.8886,3.3747,0;11.047,-5.2661,0;10.1081,-5.6105,0;9.7638,-4.6716,0;10.7026,-4.3273,0;11.4145,-6.4627,0;1.8945,5.3747,0;
Duplicates	CHEMBL5189775_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189775_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189775_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189775_p7.sdf