CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15315_p7 (12378)

Formula C₄₁H₅₂N₈O₈

MW 784.91

InChIKey JBYJTCVXUMWTJJ-HOXPXZMXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 109

Number_Heavy_Atoms 57

Number_Rings 7

Number_Bonds 115

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 16

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 16

Lipinski_Violations 4

XLogP3 0

XLogP 5.58

logP 7.0367

PSA 198.9

MR 219.847

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.44298

PM7_Total_Energy_ev -9576.53013

PM7_Electronic_Energy_ev -111939.01601

PM7_Dipole_Debye 10.24429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.058

PM7_LUMO_Energy_ev -5.553

PM7_COSMO_Area_square_ang 746.13

PM7_COSMO_Volue_cubic_ang 949.42

PM7_Electron_Affinity_ev 5.553

PM7_Ionization_Energy_ev 13.058

PM7_Energy_Gap_ev 7.505

PM7_Global_Hardness_ev 3.7525

PM7_Global_Softness_ev 0.2664890073284477

PM7_Chemical_Potential_ev -9.3055

PM7_Electronigativity_ev 9.3055

PM7_Back_Donation_Energy_ev -0.938125

PM7_Electrophilicity_ev 11.537952065289806

OPENEYE_Name methyl ~{N}-[(1~{S})-1-[(2~{S})-2-[5-[4-[7-[2-[(2~{S})-1-[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1~{H}-imidazol-3-ium-5-yl]-1,3-benzodioxol-4-yl]phenyl]-1~{H}-imidazol-3-ium-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

SMILES c1cc(ccc1c2ccc(c3c2OCO3)c4c[nH+]c([nH]4)C5CCCN5C(=O)C(C(C)C)NC(=O)OC)c6c[nH+]c([nH]6)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)c1ccc(cc1)c1ccc(c2c1OCO2)c1c[nH]c([nH]1)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)C(C)C

InChI 1/C41H50N8O8/c1-22(2)32(46-40(52)54-5)38(50)48-17-7-9-30(48)36-42-19-28(44-36)25-13-11-24(12-14-25)26-15-16-27(35-34(26)56-21-57-35)29-20-43-37(45-29)31-10-8-18-49(31)39(51)33(23(3)4)47-41(53)55-6/h11-16,19-20,22-23,30-33H,7-10,17-18,21H2,1-6H3,(H,42,44)(H,43,45)(H,46,52)(H,47,53)/p+2/fC41H52N8O8/h42-47H/q+2

InChI_3D 1S/C41H52N8O8/c1-22(2)32(46-40(52)54-5)38(50)48-17-7-9-30(48)36-42-19-28(44-36)25-13-11-24(12-14-25)26-15-16-27(35-34(26)56-21-57-35)29-20-43-37(45-29)31-10-8-18-49(31)39(51)33(23(3)4)47-41(53)55-6/h11-16,19-20,22-23,30-33,42-45H,7-10,17-18,21H2,1-6H3,(H,46,52)(H,47,53)/t30-,31-,32-,33-/m0/s1

AuxInfo 1/1/N:32,33,34,35,36,37,23,24,25,26,1,2,3,4,5,6,27,28,7,8,29,40,41,9,10,11,12,15,16,30,31,38,39,13,14,17,18,19,20,21,22,42,43,44,45,48,49,46,47,50,51,52,53,56,57,54,55/E:(1,2)(3,4)(11,12)(13,14)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s3d4;s5s9;s6;d11;d12s13;d7s10;d8s12;;;;;;;;;s23;s24;s23;s24;;s17s25;s18s26;;;;;;;s19;s20;s32s33s38;s34s35s39;s7d17;s8d18;s15s17;s16s18;s19s27s30;s20s28s31;s21s38;s22s39;d19;d20;d21;d22;s13s29;s14s29;s21s36;s22s37;s1;s2;s3;s4;s5;s6;s7;s8;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s39;s40;s41;s44;s45;s48;s49;s42;s43;/rC:-2.429,2.5527,0;-2.9645,.9024,0;-1.4728,2.2424,0;-2.0083,.5921,0;-4.3363,3.1721,0;-5.293,3.4825,0;;-7.2914,4.0719,0;-3.1699,1.8811,0;-1.2577,1.2606,0;-4.1211,2.1897,0;-6.0345,2.8106,0;-4.8721,1.5209,0;-5.83,1.8317,0;-.3065,.9519,0;-6.9855,3.1198,0;1.3131,.9519,0;-8.6051,3.1207,0;4.6478,.8537,0;-11.9397,3.2208,0;5.5021,-1.3829,0;-12.7928,5.4579,0;3.3166,3.0767,0;-10.6098,.997,0;2.5726,2.4063,0;-9.8654,1.667,0;4.1815,2.5748,0;-11.4744,1.4994,0;-5.8295,.2022,0;2.9782,1.4905,0;-10.2705,2.5831,0;3.0818,-.7425,0;3.7263,-2.0013,0;-10.3728,4.8161,0;-11.0166,6.0753,0;6.6636,-2.6678,0;-14.4865,5.0954,0;4.3406,-.098,0;-11.632,4.1723,0;4.0335,-1.0497,0;-11.3243,5.1238,0;1.0014,0,0;-8.2928,4.0724,0;.5007,1.5426,0;-7.793,2.5295,0;3.9773,1.5955,0;-11.2696,2.4786,0;5.2923,-.4052,0;-12.5835,4.48,0;5.6256,1.0635,0;-12.9176,3.0116,0;4.7603,-2.0535,0;-12.0506,6.128,0;-4.8719,.5138,0;-6.4218,1.0167,0;6.4538,-1.6901,0;-13.7443,5.7656,0;-2.5338,3.0415,0;-3.3364,.5682,0;-1.1024,2.5782,0;-1.9056,.1028,0;-3.9658,3.5079,0;-5.3978,3.9714,0;-.2944,-.4041,0;-6.9968,4.4758,0;2.9452,3.4114,0;3.611,3.4808,0;-10.2386,.6621,0;-10.9044,.5931,0;2.1393,2.1568,0;2.2789,2.8109,0;-9.432,1.9163,0;-9.5719,1.2622,0;4.3849,3.0316,0;4.6573,2.4212,0;-11.6781,1.0428,0;-11.9501,1.6533,0;-5.6259,-.2545,0;-6.2624,-.048,0;3.0818,1.0013,0;-10.3738,3.0723,0;3.2354,-.2667,0;2.9282,-1.2183,0;2.606,-.5889,0;4.2021,-2.1549,0;3.2505,-1.8477,0;3.5727,-2.4771,0;-10.5267,4.3403,0;-10.219,5.2918,0;-9.8971,4.6622,0;-11.4924,6.2291,0;-10.5409,5.9214,0;-10.8628,6.551,0;7.1524,-2.5629,0;6.1747,-2.7727,0;6.7685,-3.1567,0;-14.8216,5.4665,0;-14.1514,4.7243,0;-14.8576,4.7603,0;3.8648,.0556,0;-11.1563,4.0184,0;4.5093,-1.2032,0;-11.8001,5.2776,0;.4999,2.0426,0;-7.7925,2.0295,0;5.6632,-.0699,0;-12.9546,4.1449,0;1.2948,-.4048,0;-8.586,4.4774,0;

Duplicates DB15315_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15315_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15315_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15315_p7.sdf

Formula	C₄₁H₅₂N₈O₈
MW	784.91
InChIKey	JBYJTCVXUMWTJJ-HOXPXZMXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	109
Number_Heavy_Atoms	57
Number_Rings	7
Number_Bonds	115
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	16
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	16
Lipinski_Violations	4
XLogP3	0
XLogP	5.58
logP	7.0367
PSA	198.9
MR	219.847
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.44298
PM7_Total_Energy_ev	-9576.53013
PM7_Electronic_Energy_ev	-111939.01601
PM7_Dipole_Debye	10.24429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.058
PM7_LUMO_Energy_ev	-5.553
PM7_COSMO_Area_square_ang	746.13
PM7_COSMO_Volue_cubic_ang	949.42
PM7_Electron_Affinity_ev	5.553
PM7_Ionization_Energy_ev	13.058
PM7_Energy_Gap_ev	7.505
PM7_Global_Hardness_ev	3.7525
PM7_Global_Softness_ev	0.2664890073284477
PM7_Chemical_Potential_ev	-9.3055
PM7_Electronigativity_ev	9.3055
PM7_Back_Donation_Energy_ev	-0.938125
PM7_Electrophilicity_ev	11.537952065289806
OPENEYE_Name	methyl ~{N}-[(1~{S})-1-[(2~{S})-2-[5-[4-[7-[2-[(2~{S})-1-[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1~{H}-imidazol-3-ium-5-yl]-1,3-benzodioxol-4-yl]phenyl]-1~{H}-imidazol-3-ium-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
SMILES	c1cc(ccc1c2ccc(c3c2OCO3)c4c[nH+]c([nH]4)C5CCCN5C(=O)C(C(C)C)NC(=O)OC)c6c[nH+]c([nH]6)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)c1ccc(cc1)c1ccc(c2c1OCO2)c1c[nH]c([nH]1)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)C(C)C
InChI	1/C41H50N8O8/c1-22(2)32(46-40(52)54-5)38(50)48-17-7-9-30(48)36-42-19-28(44-36)25-13-11-24(12-14-25)26-15-16-27(35-34(26)56-21-57-35)29-20-43-37(45-29)31-10-8-18-49(31)39(51)33(23(3)4)47-41(53)55-6/h11-16,19-20,22-23,30-33H,7-10,17-18,21H2,1-6H3,(H,42,44)(H,43,45)(H,46,52)(H,47,53)/p+2/fC41H52N8O8/h42-47H/q+2
InChI_3D	1S/C41H52N8O8/c1-22(2)32(46-40(52)54-5)38(50)48-17-7-9-30(48)36-42-19-28(44-36)25-13-11-24(12-14-25)26-15-16-27(35-34(26)56-21-57-35)29-20-43-37(45-29)31-10-8-18-49(31)39(51)33(23(3)4)47-41(53)55-6/h11-16,19-20,22-23,30-33,42-45H,7-10,17-18,21H2,1-6H3,(H,46,52)(H,47,53)/t30-,31-,32-,33-/m0/s1
AuxInfo	1/1/N:32,33,34,35,36,37,23,24,25,26,1,2,3,4,5,6,27,28,7,8,29,40,41,9,10,11,12,15,16,30,31,38,39,13,14,17,18,19,20,21,22,42,43,44,45,48,49,46,47,50,51,52,53,56,57,54,55/E:(1,2)(3,4)(11,12)(13,14)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s3d4;s5s9;s6;d11;d12s13;d7s10;d8s12;;;;;;;;;s23;s24;s23;s24;;s17s25;s18s26;;;;;;;s19;s20;s32s33s38;s34s35s39;s7d17;s8d18;s15s17;s16s18;s19s27s30;s20s28s31;s21s38;s22s39;d19;d20;d21;d22;s13s29;s14s29;s21s36;s22s37;s1;s2;s3;s4;s5;s6;s7;s8;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s39;s40;s41;s44;s45;s48;s49;s42;s43;/rC:-2.429,2.5527,0;-2.9645,.9024,0;-1.4728,2.2424,0;-2.0083,.5921,0;-4.3363,3.1721,0;-5.293,3.4825,0;;-7.2914,4.0719,0;-3.1699,1.8811,0;-1.2577,1.2606,0;-4.1211,2.1897,0;-6.0345,2.8106,0;-4.8721,1.5209,0;-5.83,1.8317,0;-.3065,.9519,0;-6.9855,3.1198,0;1.3131,.9519,0;-8.6051,3.1207,0;4.6478,.8537,0;-11.9397,3.2208,0;5.5021,-1.3829,0;-12.7928,5.4579,0;3.3166,3.0767,0;-10.6098,.997,0;2.5726,2.4063,0;-9.8654,1.667,0;4.1815,2.5748,0;-11.4744,1.4994,0;-5.8295,.2022,0;2.9782,1.4905,0;-10.2705,2.5831,0;3.0818,-.7425,0;3.7263,-2.0013,0;-10.3728,4.8161,0;-11.0166,6.0753,0;6.6636,-2.6678,0;-14.4865,5.0954,0;4.3406,-.098,0;-11.632,4.1723,0;4.0335,-1.0497,0;-11.3243,5.1238,0;1.0014,0,0;-8.2928,4.0724,0;.5007,1.5426,0;-7.793,2.5295,0;3.9773,1.5955,0;-11.2696,2.4786,0;5.2923,-.4052,0;-12.5835,4.48,0;5.6256,1.0635,0;-12.9176,3.0116,0;4.7603,-2.0535,0;-12.0506,6.128,0;-4.8719,.5138,0;-6.4218,1.0167,0;6.4538,-1.6901,0;-13.7443,5.7656,0;-2.5338,3.0415,0;-3.3364,.5682,0;-1.1024,2.5782,0;-1.9056,.1028,0;-3.9658,3.5079,0;-5.3978,3.9714,0;-.2944,-.4041,0;-6.9968,4.4758,0;2.9452,3.4114,0;3.611,3.4808,0;-10.2386,.6621,0;-10.9044,.5931,0;2.1393,2.1568,0;2.2789,2.8109,0;-9.432,1.9163,0;-9.5719,1.2622,0;4.3849,3.0316,0;4.6573,2.4212,0;-11.6781,1.0428,0;-11.9501,1.6533,0;-5.6259,-.2545,0;-6.2624,-.048,0;3.0818,1.0013,0;-10.3738,3.0723,0;3.2354,-.2667,0;2.9282,-1.2183,0;2.606,-.5889,0;4.2021,-2.1549,0;3.2505,-1.8477,0;3.5727,-2.4771,0;-10.5267,4.3403,0;-10.219,5.2918,0;-9.8971,4.6622,0;-11.4924,6.2291,0;-10.5409,5.9214,0;-10.8628,6.551,0;7.1524,-2.5629,0;6.1747,-2.7727,0;6.7685,-3.1567,0;-14.8216,5.4665,0;-14.1514,4.7243,0;-14.8576,4.7603,0;3.8648,.0556,0;-11.1563,4.0184,0;4.5093,-1.2032,0;-11.8001,5.2776,0;.4999,2.0426,0;-7.7925,2.0295,0;5.6632,-.0699,0;-12.9546,4.1449,0;1.2948,-.4048,0;-8.586,4.4774,0;
Duplicates	DB15315_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15315_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15315_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15315_p7.sdf