CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17171_p7 (13386)

Formula C₃₃H₄₄F₃N₉O₂S₂

MW 719.89

InChIKey BGGALFIXXQOTPY-IOLXUAFRNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 93

Number_Heavy_Atoms 49

Number_Rings 6

Number_Bonds 98

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.02

logP 6.48368

PSA 161.44

MR 201.695

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 205.57057

PM7_Total_Energy_ev -8649.65867

PM7_Electronic_Energy_ev -88382.1203

PM7_Dipole_Debye 31.54617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.263

PM7_LUMO_Energy_ev -5.82

PM7_COSMO_Area_square_ang 670.33

PM7_COSMO_Volue_cubic_ang 829.11

PM7_Electron_Affinity_ev 5.82

PM7_Ionization_Energy_ev 11.263

PM7_Energy_Gap_ev 5.443

PM7_Global_Hardness_ev 2.7215

PM7_Global_Softness_ev 0.36744442403086536

PM7_Chemical_Potential_ev -8.5415

PM7_Electronigativity_ev 8.5415

PM7_Back_Donation_Energy_ev -0.680375

PM7_Electrophilicity_ev 13.40386225427154

OPENEYE_Name 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-ium-1-yl]methyl]-1-[(2~{S})-2-(4-methylsulfonylpiperazin-1-ium-1-yl)propyl]indole-2-carbonitrile

SMILES C(#N)c1cc2c(c(ccc2n1CC(C)[NH+]3CCN(CC3)S(=O)(=O)C)C[NH+]4CCC(CC4)Nc5c6cc(sc6nc(n5)NC)CC(F)(F)F)C

Canonical_SMILES CNc1nc(N[C@@H]2CC[N@H+](CC2)Cc2ccc3c(c2C)cc(n3C[C@@H]([NH+]2CCN(CC2)S(=O)(=O)C)C)C#N)c2c(n1)sc(c2)CC(F)(F)F

InChI 1/C33H42F3N9O2S2/c1-21(43-11-13-44(14-12-43)49(4,46)47)19-45-25(18-37)15-27-22(2)23(5-6-29(27)45)20-42-9-7-24(8-10-42)39-30-28-16-26(17-33(34,35)36)48-31(28)41-32(38-3)40-30/h5-6,15-16,21,24H,7-14,17,19-20H2,1-4H3,(H2,38,39,40,41)/p+2/fC33H44F3N9O2S2/h38-39,42-43H/q+2

InChI_3D 1S/C33H42F3N9O2S2/c1-21(43-11-13-44(14-12-43)49(4,46)47)19-45-25(18-37)15-27-22(2)23(5-6-29(27)45)20-42-9-7-24(8-10-42)39-30-28-16-26(17-33(34,35)36)48-31(28)41-32(38-3)40-30/h5-6,15-16,21,24H,7-14,17,19-20H2,1-4H3,(H2,38,39,40,41)/p+2/t21-/m0/s1

AuxInfo 1/1/N:26,25,27,28,2,3,16,17,18,19,20,21,22,23,4,5,30,1,31,29,32,10,9,24,6,12,7,8,11,13,14,15,33,45,46,47,34,42,41,35,36,38,39,40,37,43,44,48,49/E:(7,8)(9,10)(11,12)(13,14)(34,35,36)(46,47)/F:m/E:m/CRV:49.6/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+NNNOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1d4;s4;s5;s2;s7d9;s3d7;d5;d8;s8;;;;s16;s17;;;s20;s21;s16s17;s10;;;;s9;s12;;s26s31;s30;t1;s13d15;d14s15;s6s11s31;s18s19s29;s20s21s32;s22s23;s13s24;s15s27;;;s33;s33;s33;s12s14;s28s40d43d44;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s41;s42;s38;s39;/rC:4.2858,.5024,0;0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;-6.3929,-5.3458,0;3.2858,.5023,0;1.736,-.0012,0;-5.4336,-5.6524,0;;.868,-.4978,0;1.736,1.0058,0;-6.9809,-6.1635,0;-4.568,-5.1516,0;-5.4287,-6.6594,0;-3.6927,-6.6509,0;-2.076,-3.0958,0;-3.7084,-2.5079,0;-1.7354,-2.15,0;-3.3678,-1.5622,0;2.8579,5.0271,0;4.4652,5.68,0;2.4796,5.9582,0;4.0868,6.6112,0;-3.0607,-3.2699,0;.8675,-1.4978,0;4.2629,2.91,0;-1.9607,-6.6373,0;2.3431,8.5986,0;-.8653,-.5013,0;-7.9809,-6.1685,0;3.0028,2.268,0;3.3118,3.219,0;-8.9809,-6.1734,0;5.2858,.5024,0;-3.6976,-5.6451,0;-4.5582,-7.1631,0;2.6938,1.3169,0;-2.3796,-1.3784,0;3.8526,4.8834,0;3.0959,6.7457,0;-4.5724,-4.1516,0;-2.8228,-7.1441,0;1.7931,7.2958,0;3.646,8.0486,0;-8.9759,-7.1734,0;-8.9858,-5.1734,0;-9.9809,-6.1784,0;-6.3849,-6.9752,0;2.7195,7.6722,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;-6.5497,-4.871,0;-2.0752,-3.5958,0;-1.5834,-3.1814,0;-4.1425,-2.2598,0;-4.0277,-2.8927,0;-1.302,-2.3994,0;-1.4138,-1.7672,0;-3.3715,-1.0622,0;-3.8606,-1.478,0;2.3689,4.9231,0;2.8744,4.5273,0;4.8019,5.3104,0;4.8882,5.9466,0;2.145,6.3298,0;2.0559,5.6929,0;4.5756,6.7166,0;4.0675,7.1108,0;-2.8886,-3.7394,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;4.4174,3.3855,0;4.1084,2.4345,0;4.7384,2.7555,0;-2.2141,-6.2062,0;-1.7073,-7.0683,0;-1.5297,-6.3839,0;2.8063,8.7868,0;1.8799,8.4104,0;2.1549,9.0619,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.9784,-6.6684,0;-7.9834,-5.6685,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;-5.0065,-3.9035,0;-2.8188,-7.6441,0;-2.5531,-.9095,0;4.2949,4.6503,0;

Duplicates DB17171_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17171_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17171_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17171_p7.sdf

Formula	C₃₃H₄₄F₃N₉O₂S₂
MW	719.89
InChIKey	BGGALFIXXQOTPY-IOLXUAFRNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	93
Number_Heavy_Atoms	49
Number_Rings	6
Number_Bonds	98
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.02
logP	6.48368
PSA	161.44
MR	201.695
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	205.57057
PM7_Total_Energy_ev	-8649.65867
PM7_Electronic_Energy_ev	-88382.1203
PM7_Dipole_Debye	31.54617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.263
PM7_LUMO_Energy_ev	-5.82
PM7_COSMO_Area_square_ang	670.33
PM7_COSMO_Volue_cubic_ang	829.11
PM7_Electron_Affinity_ev	5.82
PM7_Ionization_Energy_ev	11.263
PM7_Energy_Gap_ev	5.443
PM7_Global_Hardness_ev	2.7215
PM7_Global_Softness_ev	0.36744442403086536
PM7_Chemical_Potential_ev	-8.5415
PM7_Electronigativity_ev	8.5415
PM7_Back_Donation_Energy_ev	-0.680375
PM7_Electrophilicity_ev	13.40386225427154
OPENEYE_Name	4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-ium-1-yl]methyl]-1-[(2~{S})-2-(4-methylsulfonylpiperazin-1-ium-1-yl)propyl]indole-2-carbonitrile
SMILES	C(#N)c1cc2c(c(ccc2n1CC(C)[NH+]3CCN(CC3)S(=O)(=O)C)C[NH+]4CCC(CC4)Nc5c6cc(sc6nc(n5)NC)CC(F)(F)F)C
Canonical_SMILES	CNc1nc(N[C@@H]2CC[N@H+](CC2)Cc2ccc3c(c2C)cc(n3C[C@@H]([NH+]2CCN(CC2)S(=O)(=O)C)C)C#N)c2c(n1)sc(c2)CC(F)(F)F
InChI	1/C33H42F3N9O2S2/c1-21(43-11-13-44(14-12-43)49(4,46)47)19-45-25(18-37)15-27-22(2)23(5-6-29(27)45)20-42-9-7-24(8-10-42)39-30-28-16-26(17-33(34,35)36)48-31(28)41-32(38-3)40-30/h5-6,15-16,21,24H,7-14,17,19-20H2,1-4H3,(H2,38,39,40,41)/p+2/fC33H44F3N9O2S2/h38-39,42-43H/q+2
InChI_3D	1S/C33H42F3N9O2S2/c1-21(43-11-13-44(14-12-43)49(4,46)47)19-45-25(18-37)15-27-22(2)23(5-6-29(27)45)20-42-9-7-24(8-10-42)39-30-28-16-26(17-33(34,35)36)48-31(28)41-32(38-3)40-30/h5-6,15-16,21,24H,7-14,17,19-20H2,1-4H3,(H2,38,39,40,41)/p+2/t21-/m0/s1
AuxInfo	1/1/N:26,25,27,28,2,3,16,17,18,19,20,21,22,23,4,5,30,1,31,29,32,10,9,24,6,12,7,8,11,13,14,15,33,45,46,47,34,42,41,35,36,38,39,40,37,43,44,48,49/E:(7,8)(9,10)(11,12)(13,14)(34,35,36)(46,47)/F:m/E:m/CRV:49.6/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+NNNOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1d4;s4;s5;s2;s7d9;s3d7;d5;d8;s8;;;;s16;s17;;;s20;s21;s16s17;s10;;;;s9;s12;;s26s31;s30;t1;s13d15;d14s15;s6s11s31;s18s19s29;s20s21s32;s22s23;s13s24;s15s27;;;s33;s33;s33;s12s14;s28s40d43d44;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s41;s42;s38;s39;/rC:4.2858,.5024,0;0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;-6.3929,-5.3458,0;3.2858,.5023,0;1.736,-.0012,0;-5.4336,-5.6524,0;;.868,-.4978,0;1.736,1.0058,0;-6.9809,-6.1635,0;-4.568,-5.1516,0;-5.4287,-6.6594,0;-3.6927,-6.6509,0;-2.076,-3.0958,0;-3.7084,-2.5079,0;-1.7354,-2.15,0;-3.3678,-1.5622,0;2.8579,5.0271,0;4.4652,5.68,0;2.4796,5.9582,0;4.0868,6.6112,0;-3.0607,-3.2699,0;.8675,-1.4978,0;4.2629,2.91,0;-1.9607,-6.6373,0;2.3431,8.5986,0;-.8653,-.5013,0;-7.9809,-6.1685,0;3.0028,2.268,0;3.3118,3.219,0;-8.9809,-6.1734,0;5.2858,.5024,0;-3.6976,-5.6451,0;-4.5582,-7.1631,0;2.6938,1.3169,0;-2.3796,-1.3784,0;3.8526,4.8834,0;3.0959,6.7457,0;-4.5724,-4.1516,0;-2.8228,-7.1441,0;1.7931,7.2958,0;3.646,8.0486,0;-8.9759,-7.1734,0;-8.9858,-5.1734,0;-9.9809,-6.1784,0;-6.3849,-6.9752,0;2.7195,7.6722,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;-6.5497,-4.871,0;-2.0752,-3.5958,0;-1.5834,-3.1814,0;-4.1425,-2.2598,0;-4.0277,-2.8927,0;-1.302,-2.3994,0;-1.4138,-1.7672,0;-3.3715,-1.0622,0;-3.8606,-1.478,0;2.3689,4.9231,0;2.8744,4.5273,0;4.8019,5.3104,0;4.8882,5.9466,0;2.145,6.3298,0;2.0559,5.6929,0;4.5756,6.7166,0;4.0675,7.1108,0;-2.8886,-3.7394,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;4.4174,3.3855,0;4.1084,2.4345,0;4.7384,2.7555,0;-2.2141,-6.2062,0;-1.7073,-7.0683,0;-1.5297,-6.3839,0;2.8063,8.7868,0;1.8799,8.4104,0;2.1549,9.0619,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.9784,-6.6684,0;-7.9834,-5.6685,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;-5.0065,-3.9035,0;-2.8188,-7.6441,0;-2.5531,-.9095,0;4.2949,4.6503,0;
Duplicates	DB17171_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17171_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17171_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17171_p7.sdf