CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09102_p7 (8756)

Formula C₄₀H₅₂N₈O₆

MW 740.9

InChIKey FKRSSPOQAMALKA-ZKGXKOOZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 106

Number_Heavy_Atoms 54

Number_Rings 6

Number_Bonds 111

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 4

XLogP3 0

XLogP 5.85

logP 7.308

PSA 180.44

MR 213.784

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.39431

PM7_Total_Energy_ev -8863.96965

PM7_Electronic_Energy_ev -104691.10167

PM7_Dipole_Debye 10.56863

PM7_Point_Group C2

PM7_HOMO_Energy_ev -13.673

PM7_LUMO_Energy_ev -5.517

PM7_COSMO_Area_square_ang 696.2

PM7_COSMO_Volue_cubic_ang 927.81

PM7_Electron_Affinity_ev 5.517

PM7_Ionization_Energy_ev 13.673

PM7_Energy_Gap_ev 8.156

PM7_Global_Hardness_ev 4.078

PM7_Global_Softness_ev 0.24521824423737126

PM7_Chemical_Potential_ev -9.595

PM7_Electronigativity_ev 9.595

PM7_Back_Donation_Energy_ev -1.0195

PM7_Electrophilicity_ev 11.287889283962727

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

SMILES c1cc(ccc1c2ccc(cc2)c3c[nH+]c([nH]3)C4CCCN4C(=O)C(C(C)C)NC(=O)OC)c5c[nH+]c([nH]5)C6CCCN6C(=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(cc1)c1c[nH]c([nH]1)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)C(C)C

InChI 1/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/p+2/fC40H52N8O6/h41-46H/q+2

InChI_3D 1S/C40H52N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34,41-44H,7-10,19-20H2,1-6H3,(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1

AuxInfo 1/1/N:31,32,33,34,35,36,23,24,25,26,1,2,3,4,5,6,7,8,27,28,9,10,39,40,11,12,13,14,15,16,29,30,37,38,17,18,19,20,21,22,41,42,43,44,47,48,45,46,49,50,51,52,53,54/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)/gE:(1,2)(3,4)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4s11;s5d6;s7d8;d9s13;d10s14;;;;;;;;;s23;s24;s23;s24;s17s25;s18s26;;;;;;;s19;s20;s31s32s37;s33s34s38;s9d17;s10d18;s15s17;s16s18;s19s27s29;s20s28s30;s21s37;s22s38;d19;d20;d21;d22;s21s35;s22s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s38;s39;s40;s43;s44;s47;s48;s41;s42;/rC:-2.429,2.5527,0;-2.9645,.9024,0;-5.5754,1.7496,0;-5.0399,3.3999,0;-1.4728,2.2424,0;-2.0083,.5921,0;-6.5316,2.0599,0;-5.9961,3.7102,0;;-8.0044,4.3023,0;-3.1699,1.8811,0;-4.8345,2.4212,0;-1.2577,1.2606,0;-6.7467,3.0417,0;-.3065,.9519,0;-7.6979,3.3504,0;1.3131,.9519,0;-9.3175,3.3504,0;4.6478,.8537,0;-11.963,1.3178,0;5.5021,-1.3829,0;-13.0674,-.8065,0;3.3166,3.0767,0;-12.1858,3.8993,0;2.5726,2.4063,0;-11.1902,3.7916,0;4.1815,2.5748,0;-12.593,2.986,0;2.9782,1.4905,0;-10.9826,2.8118,0;3.0818,-.7425,0;3.7263,-2.0013,0;-14.1963,1.4281,0;-14.7092,.1102,0;6.6636,-2.6678,0;-14.6529,-1.5037,0;4.3406,-.098,0;-12.8784,.9153,0;4.0335,-1.0497,0;-13.7938,.5127,0;1.0014,0,0;-9.0058,4.3023,0;.5007,1.5426,0;-8.5051,2.7597,0;3.9773,1.5955,0;-11.8539,2.3118,0;5.2923,-.4052,0;-12.4759,-.0001,0;5.6256,1.0635,0;-11.1567,.7263,0;4.7603,-2.0535,0;-12.6648,-1.7219,0;6.4538,-1.6901,0;-14.0614,-.6974,0;-2.5338,3.0415,0;-3.3364,.5682,0;-5.4706,1.2607,0;-4.668,3.7341,0;-1.1024,2.5782,0;-1.9056,.1028,0;-6.902,1.7241,0;-6.0988,4.1995,0;-.2944,-.4041,0;-7.71,4.7064,0;2.9452,3.4114,0;3.611,3.4808,0;-12.0808,4.3882,0;-12.6612,4.0545,0;2.1393,2.1568,0;2.2789,2.8109,0;-10.6928,3.8431,0;-11.189,4.2916,0;4.3849,3.0316,0;4.6573,2.4212,0;-13.0254,3.2371,0;-12.8887,2.5829,0;3.0818,1.0013,0;-10.7801,2.3546,0;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;-13.7386,1.6294,0;-14.654,1.2269,0;-14.3976,1.8858,0;-14.5079,-.3475,0;-14.9105,.5679,0;-15.1669,-.0911,0;7.1524,-2.5629,0;6.1747,-2.7727,0;6.7685,-3.1567,0;-15.056,-1.2079,0;-14.2497,-1.7994,0;-14.9486,-1.9068,0;3.8648,.0556,0;-13.0797,1.373,0;4.5093,-1.2032,0;-13.5925,.055,0;.4999,2.0426,0;-8.5043,2.2597,0;5.6632,-.0699,0;-11.9789,-.0547,0;1.2948,-.4048,0;-9.2992,4.7071,0;

Duplicates DB09102_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09102_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09102_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09102_p7.sdf

Formula	C₄₀H₅₂N₈O₆
MW	740.9
InChIKey	FKRSSPOQAMALKA-ZKGXKOOZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	106
Number_Heavy_Atoms	54
Number_Rings	6
Number_Bonds	111
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	4
XLogP3	0
XLogP	5.85
logP	7.308
PSA	180.44
MR	213.784
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.39431
PM7_Total_Energy_ev	-8863.96965
PM7_Electronic_Energy_ev	-104691.10167
PM7_Dipole_Debye	10.56863
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-13.673
PM7_LUMO_Energy_ev	-5.517
PM7_COSMO_Area_square_ang	696.2
PM7_COSMO_Volue_cubic_ang	927.81
PM7_Electron_Affinity_ev	5.517
PM7_Ionization_Energy_ev	13.673
PM7_Energy_Gap_ev	8.156
PM7_Global_Hardness_ev	4.078
PM7_Global_Softness_ev	0.24521824423737126
PM7_Chemical_Potential_ev	-9.595
PM7_Electronigativity_ev	9.595
PM7_Back_Donation_Energy_ev	-1.0195
PM7_Electrophilicity_ev	11.287889283962727
OPENEYE_Name	methyl ~{N}-[(1~{S})-1-[(2~{S})-2-[5-[4-[4-[2-[(2~{S})-1-[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1~{H}-imidazol-3-ium-5-yl]phenyl]phenyl]-1~{H}-imidazol-3-ium-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
SMILES	c1cc(ccc1c2ccc(cc2)c3c[nH+]c([nH]3)C4CCCN4C(=O)C(C(C)C)NC(=O)OC)c5c[nH+]c([nH]5)C6CCCN6C(=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(cc1)c1c[nH]c([nH]1)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)C(C)C
InChI	1/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/p+2/fC40H52N8O6/h41-46H/q+2
InChI_3D	1S/C40H52N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34,41-44H,7-10,19-20H2,1-6H3,(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
AuxInfo	1/1/N:31,32,33,34,35,36,23,24,25,26,1,2,3,4,5,6,7,8,27,28,9,10,39,40,11,12,13,14,15,16,29,30,37,38,17,18,19,20,21,22,41,42,43,44,47,48,45,46,49,50,51,52,53,54/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)/gE:(1,2)(3,4)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4s11;s5d6;s7d8;d9s13;d10s14;;;;;;;;;s23;s24;s23;s24;s17s25;s18s26;;;;;;;s19;s20;s31s32s37;s33s34s38;s9d17;s10d18;s15s17;s16s18;s19s27s29;s20s28s30;s21s37;s22s38;d19;d20;d21;d22;s21s35;s22s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s38;s39;s40;s43;s44;s47;s48;s41;s42;/rC:-2.429,2.5527,0;-2.9645,.9024,0;-5.5754,1.7496,0;-5.0399,3.3999,0;-1.4728,2.2424,0;-2.0083,.5921,0;-6.5316,2.0599,0;-5.9961,3.7102,0;;-8.0044,4.3023,0;-3.1699,1.8811,0;-4.8345,2.4212,0;-1.2577,1.2606,0;-6.7467,3.0417,0;-.3065,.9519,0;-7.6979,3.3504,0;1.3131,.9519,0;-9.3175,3.3504,0;4.6478,.8537,0;-11.963,1.3178,0;5.5021,-1.3829,0;-13.0674,-.8065,0;3.3166,3.0767,0;-12.1858,3.8993,0;2.5726,2.4063,0;-11.1902,3.7916,0;4.1815,2.5748,0;-12.593,2.986,0;2.9782,1.4905,0;-10.9826,2.8118,0;3.0818,-.7425,0;3.7263,-2.0013,0;-14.1963,1.4281,0;-14.7092,.1102,0;6.6636,-2.6678,0;-14.6529,-1.5037,0;4.3406,-.098,0;-12.8784,.9153,0;4.0335,-1.0497,0;-13.7938,.5127,0;1.0014,0,0;-9.0058,4.3023,0;.5007,1.5426,0;-8.5051,2.7597,0;3.9773,1.5955,0;-11.8539,2.3118,0;5.2923,-.4052,0;-12.4759,-.0001,0;5.6256,1.0635,0;-11.1567,.7263,0;4.7603,-2.0535,0;-12.6648,-1.7219,0;6.4538,-1.6901,0;-14.0614,-.6974,0;-2.5338,3.0415,0;-3.3364,.5682,0;-5.4706,1.2607,0;-4.668,3.7341,0;-1.1024,2.5782,0;-1.9056,.1028,0;-6.902,1.7241,0;-6.0988,4.1995,0;-.2944,-.4041,0;-7.71,4.7064,0;2.9452,3.4114,0;3.611,3.4808,0;-12.0808,4.3882,0;-12.6612,4.0545,0;2.1393,2.1568,0;2.2789,2.8109,0;-10.6928,3.8431,0;-11.189,4.2916,0;4.3849,3.0316,0;4.6573,2.4212,0;-13.0254,3.2371,0;-12.8887,2.5829,0;3.0818,1.0013,0;-10.7801,2.3546,0;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;-13.7386,1.6294,0;-14.654,1.2269,0;-14.3976,1.8858,0;-14.5079,-.3475,0;-14.9105,.5679,0;-15.1669,-.0911,0;7.1524,-2.5629,0;6.1747,-2.7727,0;6.7685,-3.1567,0;-15.056,-1.2079,0;-14.2497,-1.7994,0;-14.9486,-1.9068,0;3.8648,.0556,0;-13.0797,1.373,0;4.5093,-1.2032,0;-13.5925,.055,0;.4999,2.0426,0;-8.5043,2.2597,0;5.6632,-.0699,0;-11.9789,-.0547,0;1.2948,-.4048,0;-9.2992,4.7071,0;
Duplicates	DB09102_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09102_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09102_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09102_p7.sdf