CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12340_p7 (10096)

Formula C₄₇H₅₇ClF₃N₅O₆S₃

MW 976.63

InChIKey JLYAXFNOILIKPP-SQBRCLJYNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 122

Number_Heavy_Atoms 65

Number_Rings 7

Number_Bonds 128

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 8.63

logP 11.8279

PSA 172.82

MR 264.592

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.96286

PM7_Total_Energy_ev -11425.12964

PM7_Electronic_Energy_ev -135343.43054

PM7_Dipole_Debye 15.69718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.965

PM7_LUMO_Energy_ev -4.749

PM7_COSMO_Area_square_ang 885.5

PM7_COSMO_Volue_cubic_ang 1124.39

PM7_Electron_Affinity_ev 4.749

PM7_Ionization_Energy_ev 11.965

PM7_Energy_Gap_ev 7.216

PM7_Global_Hardness_ev 3.608

PM7_Global_Softness_ev 0.2771618625277162

PM7_Chemical_Potential_ev -8.357

PM7_Electronigativity_ev 8.357

PM7_Back_Donation_Energy_ev -0.902

PM7_Electrophilicity_ev 9.678415881374724

OPENEYE_Name 4-[4-[[2-(4-chlorophenyl)-5,5-dimethyl-cyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]-~{N}-[4-[[(1~{R})-3-morpholin-4-ium-4-yl-1-(phenylsulfanylmethyl)propyl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide

SMILES c1ccc(cc1)SCC(CC[NH+]2CCOCC2)Nc3ccc(cc3S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c4ccc(cc4)N5CC[NH+](CC5)CC6=C(CCC(C6)(C)C)c7ccc(cc7)Cl

Canonical_SMILES Clc1ccc(cc1)C1=C(C[N@@H+]2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(c(c2)S(=O)(=O)C(F)(F)F)N[C@H](CC[NH+]2CCOCC2)CSc2ccccc2)CC(CC1)(C)C

InChI 1/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/p+2/fC47H57ClF3N5O6S3/h53-55H/q+2

InChI_3D 1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/p+2/t38-/m1/s1

AuxInfo 1/1/N:40,41,1,2,3,11,12,4,5,6,7,14,15,8,9,13,10,28,43,30,44,33,34,31,32,35,36,37,38,16,29,42,45,17,18,26,24,46,19,21,22,25,20,23,27,39,47,65,59,60,61,51,52,50,49,48,53,54,55,56,57,58,62,63,64/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(22,23)(24,25)(26,27)(28,29)(49,50,51)(58,59)(60,61)/F:m/E:m/CRV:64.6,65.6/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNOOOOOOFFFSSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d6;s7;;s2;d3;d10;d4;s5;;s4d5;s6d7;s8d9;s10;d11s12;s13d16;s16d20;s14d15;s17;d25;s18;s25;s26;s28;;;s31;s32;;;s35;s36;s29s30;s39;s39;s26;;s43;;s43s45;;s19s31s32;s33s34s42;s35s36s44;s20s46;s27;d27;;;;;s37s38;s47;s47;s47;s21s45;s23s47d54d55;s22s52d56d57;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s51;s52;s49;s50;/rC:4.3556,-14.5121,0;3.4859,-14.0184,0;5.2209,-14.0108,0;1.4967,5.8023,0;1.7988,4.0938,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;2.6031,-8.5093,0;3.4815,-13.0132,0;5.2165,-13.0056,0;2.5987,-7.5093,0;2.4865,5.9773,0;2.7886,4.2688,0;.8636,-7.5119,0;1.1578,4.8614,0;.8674,-3.508,0;.8674,-1.4976,0;1.7333,-9.0132,0;4.3468,-12.5017,0;1.7334,-7.008,0;.8592,-8.517,0;3.1375,5.2114,0;-.5655,4.5567,0;-.9043,3.6158,0;.8674,-4.508,0;-1.2064,5.3243,0;-1.8942,3.4408,0;-2.1963,5.1493,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.5797,-14.7514,0;-.0224,-13.1242,0;-.363,-15.1003,0;-.9651,-13.4731,0;-2.5452,4.2066,0;-3.6668,2.8633,0;-4.0594,5.0839,0;-.2601,2.851,0;2.1097,-11.3775,0;1.6136,-12.2458,0;3.4741,-11.0055,0;2.6059,-10.5093,0;-1.5204,-9.8954,0;.8674,-.4976,0;.8674,1.5126,0;.7452,-13.7651,0;1.7377,-10.0131,0;1.7334,-5.008,0;.0014,-5.008,0;-.1539,-10.2595,0;-1.1564,-8.5289,0;.7334,-6.008,0;2.7334,-6.008,0;-1.1402,-14.4629,0;-2.3857,-10.3967,0;-2.0217,-9.0302,0;-1.0192,-10.7607,0;4.3424,-11.5017,0;-.6551,-9.3942,0;1.7334,-6.008,0;4.1222,5.3855,0;4.3578,-15.0121,0;3.0544,-14.2709,0;5.6547,-14.2595,0;1.1745,6.1847,0;1.6273,3.6241,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;3.0368,-8.758,0;3.0467,-12.7664,0;5.6491,-12.7549,0;3.0314,-7.2586,0;2.6559,6.4477,0;3.109,3.885,0;.431,-7.2612,0;-1.3772,5.7942,0;-.773,5.5737,0;-1.722,2.9714,0;-2.3261,3.1889,0;-2.6884,5.2378,0;-2.1955,5.6493,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.0797,-14.7477,0;.6697,-15.2432,0;-.2743,-12.6923,0;.3595,-12.8015,0;-.1098,-15.5314,0;-.743,-15.4252,0;-1.4651,-13.4738,0;-1.0536,-12.981,0;-3.283,2.5429,0;-4.0506,3.1838,0;-3.9872,2.4795,0;-4.31,4.6513,0;-3.8087,5.5165,0;-4.492,5.3345,0;.1223,3.1731,0;-.6425,2.5289,0;1.6756,-11.1295,0;2.5438,-11.6256,0;2.0477,-12.4939,0;1.1794,-11.9977,0;3.7222,-10.5714,0;3.226,-11.4396,0;2.854,-10.0752,0;1.3058,-10.2651,0;2.1664,-4.758,0;1.1895,1.895,0;1.2162,-13.9332,0;

Duplicates DB12340_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12340_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12340_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12340_p7.sdf

Formula	C₄₇H₅₇ClF₃N₅O₆S₃
MW	976.63
InChIKey	JLYAXFNOILIKPP-SQBRCLJYNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	122
Number_Heavy_Atoms	65
Number_Rings	7
Number_Bonds	128
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	8.63
logP	11.8279
PSA	172.82
MR	264.592
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.96286
PM7_Total_Energy_ev	-11425.12964
PM7_Electronic_Energy_ev	-135343.43054
PM7_Dipole_Debye	15.69718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.965
PM7_LUMO_Energy_ev	-4.749
PM7_COSMO_Area_square_ang	885.5
PM7_COSMO_Volue_cubic_ang	1124.39
PM7_Electron_Affinity_ev	4.749
PM7_Ionization_Energy_ev	11.965
PM7_Energy_Gap_ev	7.216
PM7_Global_Hardness_ev	3.608
PM7_Global_Softness_ev	0.2771618625277162
PM7_Chemical_Potential_ev	-8.357
PM7_Electronigativity_ev	8.357
PM7_Back_Donation_Energy_ev	-0.902
PM7_Electrophilicity_ev	9.678415881374724
OPENEYE_Name	4-[4-[[2-(4-chlorophenyl)-5,5-dimethyl-cyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]-~{N}-[4-[[(1~{R})-3-morpholin-4-ium-4-yl-1-(phenylsulfanylmethyl)propyl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide
SMILES	c1ccc(cc1)SCC(CC[NH+]2CCOCC2)Nc3ccc(cc3S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c4ccc(cc4)N5CC[NH+](CC5)CC6=C(CCC(C6)(C)C)c7ccc(cc7)Cl
Canonical_SMILES	Clc1ccc(cc1)C1=C(C[N@@H+]2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(c(c2)S(=O)(=O)C(F)(F)F)N[C@H](CC[NH+]2CCOCC2)CSc2ccccc2)CC(CC1)(C)C
InChI	1/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/p+2/fC47H57ClF3N5O6S3/h53-55H/q+2
InChI_3D	1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/p+2/t38-/m1/s1
AuxInfo	1/1/N:40,41,1,2,3,11,12,4,5,6,7,14,15,8,9,13,10,28,43,30,44,33,34,31,32,35,36,37,38,16,29,42,45,17,18,26,24,46,19,21,22,25,20,23,27,39,47,65,59,60,61,51,52,50,49,48,53,54,55,56,57,58,62,63,64/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(22,23)(24,25)(26,27)(28,29)(49,50,51)(58,59)(60,61)/F:m/E:m/CRV:64.6,65.6/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNOOOOOOFFFSSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d6;s7;;s2;d3;d10;d4;s5;;s4d5;s6d7;s8d9;s10;d11s12;s13d16;s16d20;s14d15;s17;d25;s18;s25;s26;s28;;;s31;s32;;;s35;s36;s29s30;s39;s39;s26;;s43;;s43s45;;s19s31s32;s33s34s42;s35s36s44;s20s46;s27;d27;;;;;s37s38;s47;s47;s47;s21s45;s23s47d54d55;s22s52d56d57;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s51;s52;s49;s50;/rC:4.3556,-14.5121,0;3.4859,-14.0184,0;5.2209,-14.0108,0;1.4967,5.8023,0;1.7988,4.0938,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;2.6031,-8.5093,0;3.4815,-13.0132,0;5.2165,-13.0056,0;2.5987,-7.5093,0;2.4865,5.9773,0;2.7886,4.2688,0;.8636,-7.5119,0;1.1578,4.8614,0;.8674,-3.508,0;.8674,-1.4976,0;1.7333,-9.0132,0;4.3468,-12.5017,0;1.7334,-7.008,0;.8592,-8.517,0;3.1375,5.2114,0;-.5655,4.5567,0;-.9043,3.6158,0;.8674,-4.508,0;-1.2064,5.3243,0;-1.8942,3.4408,0;-2.1963,5.1493,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.5797,-14.7514,0;-.0224,-13.1242,0;-.363,-15.1003,0;-.9651,-13.4731,0;-2.5452,4.2066,0;-3.6668,2.8633,0;-4.0594,5.0839,0;-.2601,2.851,0;2.1097,-11.3775,0;1.6136,-12.2458,0;3.4741,-11.0055,0;2.6059,-10.5093,0;-1.5204,-9.8954,0;.8674,-.4976,0;.8674,1.5126,0;.7452,-13.7651,0;1.7377,-10.0131,0;1.7334,-5.008,0;.0014,-5.008,0;-.1539,-10.2595,0;-1.1564,-8.5289,0;.7334,-6.008,0;2.7334,-6.008,0;-1.1402,-14.4629,0;-2.3857,-10.3967,0;-2.0217,-9.0302,0;-1.0192,-10.7607,0;4.3424,-11.5017,0;-.6551,-9.3942,0;1.7334,-6.008,0;4.1222,5.3855,0;4.3578,-15.0121,0;3.0544,-14.2709,0;5.6547,-14.2595,0;1.1745,6.1847,0;1.6273,3.6241,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;3.0368,-8.758,0;3.0467,-12.7664,0;5.6491,-12.7549,0;3.0314,-7.2586,0;2.6559,6.4477,0;3.109,3.885,0;.431,-7.2612,0;-1.3772,5.7942,0;-.773,5.5737,0;-1.722,2.9714,0;-2.3261,3.1889,0;-2.6884,5.2378,0;-2.1955,5.6493,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.0797,-14.7477,0;.6697,-15.2432,0;-.2743,-12.6923,0;.3595,-12.8015,0;-.1098,-15.5314,0;-.743,-15.4252,0;-1.4651,-13.4738,0;-1.0536,-12.981,0;-3.283,2.5429,0;-4.0506,3.1838,0;-3.9872,2.4795,0;-4.31,4.6513,0;-3.8087,5.5165,0;-4.492,5.3345,0;.1223,3.1731,0;-.6425,2.5289,0;1.6756,-11.1295,0;2.5438,-11.6256,0;2.0477,-12.4939,0;1.1794,-11.9977,0;3.7222,-10.5714,0;3.226,-11.4396,0;2.854,-10.0752,0;1.3058,-10.2651,0;2.1664,-4.758,0;1.1895,1.895,0;1.2162,-13.9332,0;
Duplicates	DB12340_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12340_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12340_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12340_p7.sdf