CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15652_p0_t1 (12569)

Formula C₄₂H₅₁N₈O₆

MW 763.92

InChIKey LCHMHYPWGWYXEL-NBOVVURZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 107

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 113

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 6.28

logP 7.7332

PSA 177.54

MR 222.398

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.26938

PM7_Total_Energy_ev -9103.33887

PM7_Electronic_Energy_ev -108058.14073

PM7_Dipole_Debye 27.17569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.278

PM7_LUMO_Energy_ev -3.817

PM7_COSMO_Area_square_ang 721.74

PM7_COSMO_Volue_cubic_ang 934.06

PM7_Electron_Affinity_ev 3.817

PM7_Ionization_Energy_ev 10.278

PM7_Energy_Gap_ev 6.461

PM7_Global_Hardness_ev 3.2305

PM7_Global_Softness_ev 0.3095496053242532

PM7_Chemical_Potential_ev -7.0475

PM7_Electronigativity_ev 7.0475

PM7_Back_Donation_Energy_ev -0.807625

PM7_Electrophilicity_ev 7.687239784863024

OPENEYE_Name methyl ~{N}-[(1~{S})-1-[(2~{S})-2-[5-[6-[2-[(2~{S})-1-[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-3~{H}-benzimidazol-5-yl]-2-naphthyl]-1~{H}-imidazol-3-ium-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

SMILES c1cc(cc2c1cc(cc2)c3c[nH+]c([nH]3)C4CCCN4C(=O)C(C(C)C)NC(=O)OC)c5ccc6c(c5)[nH]c(n6)C7CCCN7C(=O)C(C(C)C)NC(=O)OC

Canonical_SMILES COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1[nH]cc([nH]1)c1ccc2c(c1)ccc(c2)c1ccc2c(c1)[nH]c(n2)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)C(C)C

InChI 1/C42H50N8O6/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-33(49)37-43-22-32(46-37)29-14-13-25-19-26(11-12-27(25)20-29)28-15-16-30-31(21-28)45-38(44-30)34-10-8-18-50(34)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,33-36H,7-10,17-18H2,1-6H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54)/p+1/fC42H51N8O6/h43,45-48H/q+1

InChI_3D 1S/C42H51N8O6/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-33(49)37-43-22-32(46-37)29-14-13-25-19-26(11-12-27(25)20-29)28-15-16-30-31(21-28)45-38(44-30)34-10-8-18-50(34)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,33-36,43,46H,7-10,17-18H2,1-6H3,(H,44,45)(H,47,53)(H,48,54)/t33-,34-,35-,36-/m0/s1

AuxInfo 1/1/N:35,36,33,34,38,37,26,25,28,27,3,1,2,4,5,6,30,29,7,8,9,10,42,41,11,13,12,15,14,16,17,18,32,31,40,39,20,19,22,21,24,23,46,43,44,45,50,49,48,47,52,51,54,53,56,55/E:(1,2)(3,4)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;;s2s7;s1s8d11;s3d7;s4d8;s5d9s13;s6;s9d16;d10s14;;;;;;;;;s25;s26;s25;s26;s19s27;s20s28;;;;;;;s21;s22;s33s34s39;s35s36s40;s16d19;s17s19;s18s20;s10d20;s21s29s31;s22s30s32;s23s39;s24s40;d21;d22;d23;d24;s23s37;s24s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s40;s41;s42;s44;s45;s46;s49;s50;/rC:-2.6121,1.4956,0;-1.741,4.0064,0;-1.7377,.9991,0;-2.6113,4.5088,0;;.868,-.4979,0;-.8718,2.5038,0;-3.4801,2.9959,0;.868,1.5137,0;-5.2593,4.0909,0;-1.7383,3.0064,0;-2.6078,2.5011,0;-.8675,1.5033,0;-3.4808,4.0036,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;-4.3477,4.5021,0;3.2858,.5022,0;-5.434,5.7033,0;6.4285,-.6174,0;-7.4361,7.4267,0;8.1331,-2.2985,0;-9.6684,8.2923,0;5.8459,1.9074,0;-4.8944,7.9304,0;4.9317,1.4984,0;-4.8927,6.9289,0;6.5144,1.1638,0;-5.8467,8.2352,0;5.0358,.5023,0;-5.8439,6.6154,0;8.5195,.1751,0;9.4131,-.921,0;-7.5706,9.6587,0;-8.9367,10.0245,0;8.8429,-3.8785,0;-10.5347,9.7921,0;7.4234,-.7186,0;-7.9363,8.2926,0;8.4182,-.8198,0;-8.4365,9.1586,0;2.6938,-.3126,0;2.6938,1.3168,0;-4.451,5.497,0;-5.931,4.8337,0;6.0187,.2948,0;-6.4361,7.4269,0;7.3221,-1.7135,0;-8.8022,7.7925,0;5.8434,-1.4283,0;-7.936,6.5606,0;9.0453,-1.8888,0;-10.5343,7.7921,0;8.0319,-3.2934,0;-9.6686,9.2923,0;-3.0448,1.2449,0;-1.3084,4.257,0;-1.7355,.4991,0;-2.6119,5.0088,0;-.4327,-.2506,0;.8677,-.9979,0;-.4391,2.7543,0;-3.912,2.7441,0;.868,2.0137,0;-5.3616,3.6015,0;5.5955,2.3402,0;6.2504,2.2014,0;-4.397,7.8794,0;-4.7922,8.4198,0;4.4427,1.3944,0;4.7767,1.9738,0;-4.7871,6.4402,0;-4.3956,6.9824,0;6.8485,1.5358,0;6.9198,.8712,0;-5.6444,8.6925,0;-6.2798,8.4851,0;4.9839,.005,0;-6.2762,6.3642,0;8.022,.2257,0;9.0169,.1244,0;8.5701,.6725,0;9.4637,-.4236,0;9.3625,-1.4185,0;9.9105,-.9716,0;-7.3205,9.2258,0;-7.1376,9.9088,0;-7.8207,10.0917,0;-9.3696,9.7744,0;-8.5037,10.2746,0;-9.1868,10.4574,0;8.5503,-4.284,0;9.1354,-3.473,0;9.2483,-4.171,0;-10.2848,10.2252,0;-10.7846,9.359,0;-10.9678,10.042,0;7.474,-.2212,0;-7.5034,8.5427,0;8.3676,-1.3172,0;-8.8695,8.9085,0;2.8483,1.7923,0;-4.0796,5.8317,0;-6.4281,4.7798,0;6.8661,-1.9183,0;-8.8021,7.2925,0;

Duplicates DB15652_p0_t1;DB15652_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15652_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15652_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15652_p0_t1.sdf

Formula	C₄₂H₅₁N₈O₆
MW	763.92
InChIKey	LCHMHYPWGWYXEL-NBOVVURZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	107
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	113
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	6.28
logP	7.7332
PSA	177.54
MR	222.398
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.26938
PM7_Total_Energy_ev	-9103.33887
PM7_Electronic_Energy_ev	-108058.14073
PM7_Dipole_Debye	27.17569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.278
PM7_LUMO_Energy_ev	-3.817
PM7_COSMO_Area_square_ang	721.74
PM7_COSMO_Volue_cubic_ang	934.06
PM7_Electron_Affinity_ev	3.817
PM7_Ionization_Energy_ev	10.278
PM7_Energy_Gap_ev	6.461
PM7_Global_Hardness_ev	3.2305
PM7_Global_Softness_ev	0.3095496053242532
PM7_Chemical_Potential_ev	-7.0475
PM7_Electronigativity_ev	7.0475
PM7_Back_Donation_Energy_ev	-0.807625
PM7_Electrophilicity_ev	7.687239784863024
OPENEYE_Name	methyl ~{N}-[(1~{S})-1-[(2~{S})-2-[5-[6-[2-[(2~{S})-1-[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-3~{H}-benzimidazol-5-yl]-2-naphthyl]-1~{H}-imidazol-3-ium-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
SMILES	c1cc(cc2c1cc(cc2)c3c[nH+]c([nH]3)C4CCCN4C(=O)C(C(C)C)NC(=O)OC)c5ccc6c(c5)[nH]c(n6)C7CCCN7C(=O)C(C(C)C)NC(=O)OC
Canonical_SMILES	COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1[nH]cc([nH]1)c1ccc2c(c1)ccc(c2)c1ccc2c(c1)[nH]c(n2)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)C(C)C
InChI	1/C42H50N8O6/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-33(49)37-43-22-32(46-37)29-14-13-25-19-26(11-12-27(25)20-29)28-15-16-30-31(21-28)45-38(44-30)34-10-8-18-50(34)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,33-36H,7-10,17-18H2,1-6H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54)/p+1/fC42H51N8O6/h43,45-48H/q+1
InChI_3D	1S/C42H51N8O6/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-33(49)37-43-22-32(46-37)29-14-13-25-19-26(11-12-27(25)20-29)28-15-16-30-31(21-28)45-38(44-30)34-10-8-18-50(34)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,33-36,43,46H,7-10,17-18H2,1-6H3,(H,44,45)(H,47,53)(H,48,54)/t33-,34-,35-,36-/m0/s1
AuxInfo	1/1/N:35,36,33,34,38,37,26,25,28,27,3,1,2,4,5,6,30,29,7,8,9,10,42,41,11,13,12,15,14,16,17,18,32,31,40,39,20,19,22,21,24,23,46,43,44,45,50,49,48,47,52,51,54,53,56,55/E:(1,2)(3,4)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;;s2s7;s1s8d11;s3d7;s4d8;s5d9s13;s6;s9d16;d10s14;;;;;;;;;s25;s26;s25;s26;s19s27;s20s28;;;;;;;s21;s22;s33s34s39;s35s36s40;s16d19;s17s19;s18s20;s10d20;s21s29s31;s22s30s32;s23s39;s24s40;d21;d22;d23;d24;s23s37;s24s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s40;s41;s42;s44;s45;s46;s49;s50;/rC:-2.6121,1.4956,0;-1.741,4.0064,0;-1.7377,.9991,0;-2.6113,4.5088,0;;.868,-.4979,0;-.8718,2.5038,0;-3.4801,2.9959,0;.868,1.5137,0;-5.2593,4.0909,0;-1.7383,3.0064,0;-2.6078,2.5011,0;-.8675,1.5033,0;-3.4808,4.0036,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;-4.3477,4.5021,0;3.2858,.5022,0;-5.434,5.7033,0;6.4285,-.6174,0;-7.4361,7.4267,0;8.1331,-2.2985,0;-9.6684,8.2923,0;5.8459,1.9074,0;-4.8944,7.9304,0;4.9317,1.4984,0;-4.8927,6.9289,0;6.5144,1.1638,0;-5.8467,8.2352,0;5.0358,.5023,0;-5.8439,6.6154,0;8.5195,.1751,0;9.4131,-.921,0;-7.5706,9.6587,0;-8.9367,10.0245,0;8.8429,-3.8785,0;-10.5347,9.7921,0;7.4234,-.7186,0;-7.9363,8.2926,0;8.4182,-.8198,0;-8.4365,9.1586,0;2.6938,-.3126,0;2.6938,1.3168,0;-4.451,5.497,0;-5.931,4.8337,0;6.0187,.2948,0;-6.4361,7.4269,0;7.3221,-1.7135,0;-8.8022,7.7925,0;5.8434,-1.4283,0;-7.936,6.5606,0;9.0453,-1.8888,0;-10.5343,7.7921,0;8.0319,-3.2934,0;-9.6686,9.2923,0;-3.0448,1.2449,0;-1.3084,4.257,0;-1.7355,.4991,0;-2.6119,5.0088,0;-.4327,-.2506,0;.8677,-.9979,0;-.4391,2.7543,0;-3.912,2.7441,0;.868,2.0137,0;-5.3616,3.6015,0;5.5955,2.3402,0;6.2504,2.2014,0;-4.397,7.8794,0;-4.7922,8.4198,0;4.4427,1.3944,0;4.7767,1.9738,0;-4.7871,6.4402,0;-4.3956,6.9824,0;6.8485,1.5358,0;6.9198,.8712,0;-5.6444,8.6925,0;-6.2798,8.4851,0;4.9839,.005,0;-6.2762,6.3642,0;8.022,.2257,0;9.0169,.1244,0;8.5701,.6725,0;9.4637,-.4236,0;9.3625,-1.4185,0;9.9105,-.9716,0;-7.3205,9.2258,0;-7.1376,9.9088,0;-7.8207,10.0917,0;-9.3696,9.7744,0;-8.5037,10.2746,0;-9.1868,10.4574,0;8.5503,-4.284,0;9.1354,-3.473,0;9.2483,-4.171,0;-10.2848,10.2252,0;-10.7846,9.359,0;-10.9678,10.042,0;7.474,-.2212,0;-7.5034,8.5427,0;8.3676,-1.3172,0;-8.8695,8.9085,0;2.8483,1.7923,0;-4.0796,5.8317,0;-6.4281,4.7798,0;6.8661,-1.9183,0;-8.8021,7.2925,0;
Duplicates	DB15652_p0_t1;DB15652_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15652_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15652_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15652_p0_t1.sdf