CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11782_p0 (9488)

Formula C₄₂H₅₆F₂N₈O₆

MW 806.95

InChIKey PKWRMUKBEYJEIX-GRNVIRBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 58

Number_Rings 6

Number_Bonds 119

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 14

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 2.48

logP 4.0478

PSA 194.92

MR 224.532

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.15199

PM7_Total_Energy_ev -10108.86273

PM7_Electronic_Energy_ev -130728.61677

PM7_Dipole_Debye 0.49391

PM7_Point_Group C2

PM7_HOMO_Energy_ev -7.993

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 701.73

PM7_COSMO_Volue_cubic_ang 983.39

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 7.993

PM7_Energy_Gap_ev 7.46

PM7_Global_Hardness_ev 3.73

PM7_Global_Softness_ev 0.2680965147453083

PM7_Chemical_Potential_ev -4.263

PM7_Electronigativity_ev 4.263

PM7_Back_Donation_Energy_ev -0.9325

PM7_Electrophilicity_ev 2.43608163538874

OPENEYE_Name (2~{S})-~{N}-[(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-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1~{H}-indol-2-yl]-1~{H}-indol-3-yl]methyl]-4-hydroxy-pyrrolidine-1-carbonyl]propyl]-2-(methylamino)propanamide

SMILES c1cc(cc2c1c(c([nH]2)c3c(c4ccc(cc4[nH]3)F)CC5CC(CN5C(=O)C(CC)NC(=O)C(C)NC)O)CC6CC(CN6C(=O)C(CC)NC(=O)C(C)NC)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](NC)C)CC)O)ccc(c2)F)O)NC(=O)[C@@H](NC)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)/f/h49-50H

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)/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:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.1905,6.3088,0;2.3054,-5.9747,0;5.7845,7.6927,0;4.4561,-2.5194,0;3.6337,4.2374,0;4.6265,-4.1324,0;3.4633,5.8504,0;5.1258,-3.2641,0;2.9641,4.9821,0;3.5435,-2.9279,0;4.5464,4.646,0;.0482,-3.6575,0;8.0417,5.3755,0;1.0439,-6.614,0;5.1452,8.9542,0;2.3507,-8.62,0;7.7905,8.9995,0;3.0028,-1.2636,0;5.0871,2.9816,0;.9986,-3.9686,0;7.0913,5.6866,0;1.949,-4.2797,0;6.1409,5.9977,0;1.9943,-6.9251,0;6.0956,8.6431,0;2.6938,1.3169,0;5.6278,-.3122,0;3.644,-3.9233,0;4.4459,5.6413,0;1.6379,-5.2301,0;6.452,6.9481,0;1.6832,-7.8754,0;7.0459,8.332,0;3.1051,-5.5694,0;4.9847,7.2874,0;3.284,-5.7689,0;4.8059,7.4869,0;6.5426,-4.2914,0;1.5473,6.0094,0;-.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,-2.2254,0;4.2057,-2.0867,0;3.2293,3.9435,0;3.8842,3.8047,0;4.4722,-4.608,0;5.0835,-4.3353,0;3.6176,6.326,0;3.0063,6.0533,0;5.4603,-2.8925,0;2.6296,4.6105,0;3.0542,-3.0309,0;5.0357,4.7489,0;.2038,-3.1823,0;-.1073,-4.1327,0;-.427,-3.502,0;8.1972,5.8507,0;7.8861,4.9003,0;8.5168,5.22,0;1.1995,-6.1388,0;.8884,-7.0892,0;.5687,-6.4584,0;5.3007,9.4293,0;4.9896,8.479,0;4.67,9.1097,0;1.9784,-8.9538,0;2.723,-8.2863,0;2.6845,-8.9923,0;8.1243,8.6272,0;8.1628,9.3332,0;7.4568,9.3718,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.5626,3.1361,0;4.6116,2.8271,0;.8431,-4.4438,0;1.1541,-3.4934,0;6.9357,5.2114,0;7.2468,6.1618,0;2.1045,-3.8045,0;5.9853,5.5225,0;2.4695,-7.0806,0;6.2511,9.1183,0;2.8483,1.7924,0;5.4733,-.7877,0;1.1486,-5.333,0;6.9413,7.051,0;1.1939,-7.9783,0;7.1488,7.8427,0;6.9991,-4.0876,0;1.0907,5.8056,0;

Duplicates DB11782_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11782_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11782_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11782_p0.sdf

Formula	C₄₂H₅₆F₂N₈O₆
MW	806.95
InChIKey	PKWRMUKBEYJEIX-GRNVIRBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	58
Number_Rings	6
Number_Bonds	119
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	14
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	2.48
logP	4.0478
PSA	194.92
MR	224.532
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.15199
PM7_Total_Energy_ev	-10108.86273
PM7_Electronic_Energy_ev	-130728.61677
PM7_Dipole_Debye	0.49391
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-7.993
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	701.73
PM7_COSMO_Volue_cubic_ang	983.39
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	7.993
PM7_Energy_Gap_ev	7.46
PM7_Global_Hardness_ev	3.73
PM7_Global_Softness_ev	0.2680965147453083
PM7_Chemical_Potential_ev	-4.263
PM7_Electronigativity_ev	4.263
PM7_Back_Donation_Energy_ev	-0.9325
PM7_Electrophilicity_ev	2.43608163538874
OPENEYE_Name	(2~{S})-~{N}-[(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-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1~{H}-indol-2-yl]-1~{H}-indol-3-yl]methyl]-4-hydroxy-pyrrolidine-1-carbonyl]propyl]-2-(methylamino)propanamide
SMILES	c1cc(cc2c1c(c([nH]2)c3c(c4ccc(cc4[nH]3)F)CC5CC(CN5C(=O)C(CC)NC(=O)C(C)NC)O)CC6CC(CN6C(=O)C(CC)NC(=O)C(C)NC)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](NC)C)CC)O)ccc(c2)F)O)NC(=O)[C@@H](NC)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)/f/h49-50H
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)/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:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.1905,6.3088,0;2.3054,-5.9747,0;5.7845,7.6927,0;4.4561,-2.5194,0;3.6337,4.2374,0;4.6265,-4.1324,0;3.4633,5.8504,0;5.1258,-3.2641,0;2.9641,4.9821,0;3.5435,-2.9279,0;4.5464,4.646,0;.0482,-3.6575,0;8.0417,5.3755,0;1.0439,-6.614,0;5.1452,8.9542,0;2.3507,-8.62,0;7.7905,8.9995,0;3.0028,-1.2636,0;5.0871,2.9816,0;.9986,-3.9686,0;7.0913,5.6866,0;1.949,-4.2797,0;6.1409,5.9977,0;1.9943,-6.9251,0;6.0956,8.6431,0;2.6938,1.3169,0;5.6278,-.3122,0;3.644,-3.9233,0;4.4459,5.6413,0;1.6379,-5.2301,0;6.452,6.9481,0;1.6832,-7.8754,0;7.0459,8.332,0;3.1051,-5.5694,0;4.9847,7.2874,0;3.284,-5.7689,0;4.8059,7.4869,0;6.5426,-4.2914,0;1.5473,6.0094,0;-.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,-2.2254,0;4.2057,-2.0867,0;3.2293,3.9435,0;3.8842,3.8047,0;4.4722,-4.608,0;5.0835,-4.3353,0;3.6176,6.326,0;3.0063,6.0533,0;5.4603,-2.8925,0;2.6296,4.6105,0;3.0542,-3.0309,0;5.0357,4.7489,0;.2038,-3.1823,0;-.1073,-4.1327,0;-.427,-3.502,0;8.1972,5.8507,0;7.8861,4.9003,0;8.5168,5.22,0;1.1995,-6.1388,0;.8884,-7.0892,0;.5687,-6.4584,0;5.3007,9.4293,0;4.9896,8.479,0;4.67,9.1097,0;1.9784,-8.9538,0;2.723,-8.2863,0;2.6845,-8.9923,0;8.1243,8.6272,0;8.1628,9.3332,0;7.4568,9.3718,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.5626,3.1361,0;4.6116,2.8271,0;.8431,-4.4438,0;1.1541,-3.4934,0;6.9357,5.2114,0;7.2468,6.1618,0;2.1045,-3.8045,0;5.9853,5.5225,0;2.4695,-7.0806,0;6.2511,9.1183,0;2.8483,1.7924,0;5.4733,-.7877,0;1.1486,-5.333,0;6.9413,7.051,0;1.1939,-7.9783,0;7.1488,7.8427,0;6.9991,-4.0876,0;1.0907,5.8056,0;
Duplicates	DB11782_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11782_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11782_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11782_p0.sdf