CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11782_p7 (9489)

Formula C₄₂H₅₈F₂N₈O₆

MW 808.97

InChIKey PKWRMUKBEYJEIX-HLMVWIEQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 116

Number_Heavy_Atoms 58

Number_Rings 6

Number_Bonds 121

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 14

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 2.48

logP 1.2136

PSA 204.08

MR 227.047

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.89499

PM7_Total_Energy_ev -10122.74094

PM7_Electronic_Energy_ev -130079.34384

PM7_Dipole_Debye 13.04412

PM7_Point_Group C2

PM7_HOMO_Energy_ev -11.317

PM7_LUMO_Energy_ev -4.71

PM7_COSMO_Area_square_ang 726.61

PM7_COSMO_Volue_cubic_ang 991.65

PM7_Electron_Affinity_ev 4.71

PM7_Ionization_Energy_ev 11.317

PM7_Energy_Gap_ev 6.607

PM7_Global_Hardness_ev 3.3035

PM7_Global_Softness_ev 0.3027092477675193

PM7_Chemical_Potential_ev -8.0135

PM7_Electronigativity_ev 8.0135

PM7_Back_Donation_Energy_ev -0.825875

PM7_Electrophilicity_ev 9.719416111699713

OPENEYE_Name [(1~{S})-2-[[(1~{S})-1-[(2~{R},4~{S})-2-[[6-fluoro-2-[6-fluoro-3-[[(2~{R},4~{S})-4-hydroxy-1-[(2~{S})-2-[[(2~{S})-2-(methylammonio)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1~{H}-indol-2-yl]-1~{H}-indol-3-yl]methyl]-4-hydroxy-pyrrolidine-1-carbonyl]propyl]amino]-1-methyl-2-oxo-ethyl]-methyl-ammonium

SMILES c1cc(cc2c1c(c([nH]2)c3c(c4ccc(cc4[nH]3)F)CC5CC(CN5C(=O)C(CC)NC(=O)C(C)[NH2+]C)O)CC6CC(CN6C(=O)C(CC)NC(=O)C(C)[NH2+]C)O)F

Canonical_SMILES CC[C@@H](C(=O)N1C[C@H](C[C@H]1Cc1c([nH]c2c1ccc(c2)F)c1[nH]c2c(c1C[C@@H]1C[C@@H](CN1C(=O)[C@@H](NC(=O)[C@@H]([NH2+]C)C)CC)O)ccc(c2)F)O)NC(=O)[C@@H]([NH2+]C)C

InChI 1/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/p+2/fC42H58F2N8O6/h45-46,49-50H/q+2

InChI_3D 1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/p+2/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1

AuxInfo 1/1/N:29,30,31,32,33,34,37,38,3,4,1,2,5,6,21,22,35,36,23,24,41,42,13,14,27,28,25,26,7,8,9,10,39,40,11,12,15,16,19,20,17,18,57,58,49,50,43,44,47,48,45,46,55,56,53,54,51,52/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)/gE:(1,2)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s7;s8;s5d7;s6d8;s3d5;s4d6;d9;d10s15;;;;;;;;;s21s23;s22s24;s21;s22;;;;;;;s9s27;s10s28;s29;s30;s17s37;s18s38;s19s31;s20s32;s11s15;s12s16;s17s23s27;s18s24s28;s19s39;s20s40;s33s41;s34s42;d17;d18;d19;d20;s25;s26;s13;s14;s1;s2;s3;s4;s5;s6;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s47;s48;s49;s50;s55;s56;s49;s50;/rC:.868,-.4978,0;7.4536,1.5025,0;;8.3216,1.0047,0;.868,1.5138,0;7.4536,-.5091,0;1.736,-.0012,0;6.5856,1.0059,0;2.6938,-.3125,0;5.6278,1.3172,0;1.736,1.0058,0;6.5856,-.0011,0;0,1.0058,0;8.3216,-.0011,0;3.2858,.5023,0;5.0358,.5024,0;2.8994,-4.5908,0;5.4222,5.5955,0;1.459,-5.0306,0;7.6623,6.4406,0;4.4561,-2.5194,0;3.8655,3.5241,0;4.6265,-4.1324,0;3.6951,5.1371,0;5.1258,-3.2641,0;3.1958,4.2688,0;3.5435,-2.9279,0;4.7781,3.9326,0;3.5167,-7.5266,0;8.2734,4.6622,0;.2747,-4.2578,0;8.2845,8.3413,0;.892,-7.1935,0;9.8742,6.7688,0;3.0028,-1.2636,0;5.3188,2.2683,0;3.3109,-6.548,0;7.323,4.9733,0;3.1051,-5.5694,0;6.3726,5.2844,0;.4804,-5.2363,0;7.9734,7.3909,0;2.6938,1.3169,0;5.6278,-.3122,0;3.644,-3.9233,0;4.6776,4.928,0;2.1265,-5.7752,0;6.6837,6.2348,0;.6862,-6.2149,0;8.9238,7.0799,0;1.949,-4.2797,0;5.2165,6.5741,0;1.7701,-4.0802,0;8.3298,5.696,0;6.5426,-4.2914,0;1.779,5.2961,0;-.8675,1.5032,0;9.1891,-.4985,0;.8677,-.9978,0;7.4539,2.0025,0;-.4327,-.2506,0;8.7543,1.2553,0;.868,2.0138,0;7.4536,-1.0091,0;4.8606,-2.2255,0;4.2057,-2.0867,0;3.461,3.2302,0;4.1159,3.0914,0;4.4722,-4.608,0;5.0835,-4.3353,0;3.8494,5.6127,0;3.2381,5.34,0;5.4603,-2.8925,0;2.8613,3.8972,0;3.0542,-3.0309,0;5.2674,4.0356,0;3.0274,-7.6295,0;4.006,-7.4237,0;3.6196,-8.0159,0;8.4289,5.1374,0;8.1178,4.187,0;8.7486,4.5067,0;.764,-4.1549,0;-.2146,-4.3606,0;.1718,-3.7685,0;8.7597,8.1858,0;7.8093,8.4969,0;8.44,8.8165,0;1.3813,-7.0907,0;.9949,-7.6828,0;.4027,-7.2964,0;9.7186,6.2936,0;10.0297,7.244,0;10.3493,6.6132,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.7944,2.4228,0;4.8433,2.1138,0;3.8002,-6.4451,0;2.8216,-6.6509,0;7.1675,4.4981,0;7.4785,5.4485,0;3.5944,-5.4665,0;6.2171,4.8092,0;-.0089,-5.3392,0;7.4982,7.5465,0;2.8483,1.7924,0;5.4733,-.7877,0;1.971,-6.2504,0;6.3499,6.6071,0;1.1755,-6.1121,0;9.0793,7.5551,0;6.9991,-4.0876,0;1.3225,5.0923,0;.1969,-6.3178,0;8.7682,6.6047,0;

Duplicates DB11782_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11782_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11782_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11782_p7.sdf

Formula	C₄₂H₅₈F₂N₈O₆
MW	808.97
InChIKey	PKWRMUKBEYJEIX-HLMVWIEQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	116
Number_Heavy_Atoms	58
Number_Rings	6
Number_Bonds	121
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	14
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	2.48
logP	1.2136
PSA	204.08
MR	227.047
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.89499
PM7_Total_Energy_ev	-10122.74094
PM7_Electronic_Energy_ev	-130079.34384
PM7_Dipole_Debye	13.04412
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-11.317
PM7_LUMO_Energy_ev	-4.71
PM7_COSMO_Area_square_ang	726.61
PM7_COSMO_Volue_cubic_ang	991.65
PM7_Electron_Affinity_ev	4.71
PM7_Ionization_Energy_ev	11.317
PM7_Energy_Gap_ev	6.607
PM7_Global_Hardness_ev	3.3035
PM7_Global_Softness_ev	0.3027092477675193
PM7_Chemical_Potential_ev	-8.0135
PM7_Electronigativity_ev	8.0135
PM7_Back_Donation_Energy_ev	-0.825875
PM7_Electrophilicity_ev	9.719416111699713
OPENEYE_Name	[(1~{S})-2-[[(1~{S})-1-[(2~{R},4~{S})-2-[[6-fluoro-2-[6-fluoro-3-[[(2~{R},4~{S})-4-hydroxy-1-[(2~{S})-2-[[(2~{S})-2-(methylammonio)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1~{H}-indol-2-yl]-1~{H}-indol-3-yl]methyl]-4-hydroxy-pyrrolidine-1-carbonyl]propyl]amino]-1-methyl-2-oxo-ethyl]-methyl-ammonium
SMILES	c1cc(cc2c1c(c([nH]2)c3c(c4ccc(cc4[nH]3)F)CC5CC(CN5C(=O)C(CC)NC(=O)C(C)[NH2+]C)O)CC6CC(CN6C(=O)C(CC)NC(=O)C(C)[NH2+]C)O)F
Canonical_SMILES	CC[C@@H](C(=O)N1C[C@H](C[C@H]1Cc1c([nH]c2c1ccc(c2)F)c1[nH]c2c(c1C[C@@H]1C[C@@H](CN1C(=O)[C@@H](NC(=O)[C@@H]([NH2+]C)C)CC)O)ccc(c2)F)O)NC(=O)[C@@H]([NH2+]C)C
InChI	1/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/p+2/fC42H58F2N8O6/h45-46,49-50H/q+2
InChI_3D	1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/p+2/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1
AuxInfo	1/1/N:29,30,31,32,33,34,37,38,3,4,1,2,5,6,21,22,35,36,23,24,41,42,13,14,27,28,25,26,7,8,9,10,39,40,11,12,15,16,19,20,17,18,57,58,49,50,43,44,47,48,45,46,55,56,53,54,51,52/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)/gE:(1,2)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s7;s8;s5d7;s6d8;s3d5;s4d6;d9;d10s15;;;;;;;;;s21s23;s22s24;s21;s22;;;;;;;s9s27;s10s28;s29;s30;s17s37;s18s38;s19s31;s20s32;s11s15;s12s16;s17s23s27;s18s24s28;s19s39;s20s40;s33s41;s34s42;d17;d18;d19;d20;s25;s26;s13;s14;s1;s2;s3;s4;s5;s6;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s47;s48;s49;s50;s55;s56;s49;s50;/rC:.868,-.4978,0;7.4536,1.5025,0;;8.3216,1.0047,0;.868,1.5138,0;7.4536,-.5091,0;1.736,-.0012,0;6.5856,1.0059,0;2.6938,-.3125,0;5.6278,1.3172,0;1.736,1.0058,0;6.5856,-.0011,0;0,1.0058,0;8.3216,-.0011,0;3.2858,.5023,0;5.0358,.5024,0;2.8994,-4.5908,0;5.4222,5.5955,0;1.459,-5.0306,0;7.6623,6.4406,0;4.4561,-2.5194,0;3.8655,3.5241,0;4.6265,-4.1324,0;3.6951,5.1371,0;5.1258,-3.2641,0;3.1958,4.2688,0;3.5435,-2.9279,0;4.7781,3.9326,0;3.5167,-7.5266,0;8.2734,4.6622,0;.2747,-4.2578,0;8.2845,8.3413,0;.892,-7.1935,0;9.8742,6.7688,0;3.0028,-1.2636,0;5.3188,2.2683,0;3.3109,-6.548,0;7.323,4.9733,0;3.1051,-5.5694,0;6.3726,5.2844,0;.4804,-5.2363,0;7.9734,7.3909,0;2.6938,1.3169,0;5.6278,-.3122,0;3.644,-3.9233,0;4.6776,4.928,0;2.1265,-5.7752,0;6.6837,6.2348,0;.6862,-6.2149,0;8.9238,7.0799,0;1.949,-4.2797,0;5.2165,6.5741,0;1.7701,-4.0802,0;8.3298,5.696,0;6.5426,-4.2914,0;1.779,5.2961,0;-.8675,1.5032,0;9.1891,-.4985,0;.8677,-.9978,0;7.4539,2.0025,0;-.4327,-.2506,0;8.7543,1.2553,0;.868,2.0138,0;7.4536,-1.0091,0;4.8606,-2.2255,0;4.2057,-2.0867,0;3.461,3.2302,0;4.1159,3.0914,0;4.4722,-4.608,0;5.0835,-4.3353,0;3.8494,5.6127,0;3.2381,5.34,0;5.4603,-2.8925,0;2.8613,3.8972,0;3.0542,-3.0309,0;5.2674,4.0356,0;3.0274,-7.6295,0;4.006,-7.4237,0;3.6196,-8.0159,0;8.4289,5.1374,0;8.1178,4.187,0;8.7486,4.5067,0;.764,-4.1549,0;-.2146,-4.3606,0;.1718,-3.7685,0;8.7597,8.1858,0;7.8093,8.4969,0;8.44,8.8165,0;1.3813,-7.0907,0;.9949,-7.6828,0;.4027,-7.2964,0;9.7186,6.2936,0;10.0297,7.244,0;10.3493,6.6132,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.7944,2.4228,0;4.8433,2.1138,0;3.8002,-6.4451,0;2.8216,-6.6509,0;7.1675,4.4981,0;7.4785,5.4485,0;3.5944,-5.4665,0;6.2171,4.8092,0;-.0089,-5.3392,0;7.4982,7.5465,0;2.8483,1.7924,0;5.4733,-.7877,0;1.971,-6.2504,0;6.3499,6.6071,0;1.1755,-6.1121,0;9.0793,7.5551,0;6.9991,-4.0876,0;1.3225,5.0923,0;.1969,-6.3178,0;8.7682,6.6047,0;
Duplicates	DB11782_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11782_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11782_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11782_p7.sdf