CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02683_t0 (2957)

Formula C₄₂H₅₂N₆O₈

MW 768.91

InChIKey FOBRXMROTNVGST-RETQSAPUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 56

Number_Rings 4

Number_Bonds 111

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 14

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 4.26

logP 6.1378

PSA 215.06

MR 219.211

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.18311

PM7_Total_Energy_ev -9338.57884

PM7_Electronic_Energy_ev -116578.84597

PM7_Dipole_Debye 6.20186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.425

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 722.27

PM7_COSMO_Volue_cubic_ang 950.08

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 9.425

PM7_Energy_Gap_ev 8.719

PM7_Global_Hardness_ev 4.3595

PM7_Global_Softness_ev 0.22938410368161485

PM7_Chemical_Potential_ev -5.0655

PM7_Electronigativity_ev 5.0655

PM7_Back_Donation_Energy_ev -1.089875

PM7_Electrophilicity_ev 2.942916647551325

OPENEYE_Name (1~{Z},2~{R},3~{R},4~{R},5~{R},6~{Z})-3,4-dihydroxy-~{N},~{N}'-bis[(1~{S})-1-[(~{Z})-~{C}-hydroxy-~{N}-methyl-carbonimidoyl]-2-methyl-propyl]-2,5-bis[[4-(3-pyridyl)phenyl]methoxy]hexanediimidic acid

SMILES c1cc(cnc1)c2ccc(cc2)COC(C(=NC(C(=NC)O)C(C)C)O)C(C(C(C(=NC(C(=NC)O)C(C)C)O)OCc3ccc(cc3)c4cccnc4)O)O

Canonical_SMILES C/N=C(/[C@H](C(C)C)/N=C(/[C@@H]([C@@H]([C@H]([C@H](/C(=N/[C@H](/C(=N/C)/O)C(C)C)/O)OCc1ccc(cc1)c1cccnc1)O)O)OCc1ccc(cc1)c1cccnc1)O)O

InChI 1/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-11-15-29(16-12-27)31-9-7-19-45-21-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-13-17-30(18-14-28)32-10-8-20-46-22-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/f/h51-54H

InChI_3D 1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-11-15-29(16-12-27)31-9-7-19-45-21-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-13-17-30(18-14-28)32-10-8-20-46-22-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1

AuxInfo 1/1/N:27,28,29,30,31,32,1,2,3,4,9,10,11,12,5,6,7,8,13,14,15,16,33,34,39,40,21,22,17,18,19,20,35,36,41,42,37,38,23,24,25,26,45,46,43,44,47,48,53,54,49,50,51,52,55,56/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)/gE:(1,2)(3,4)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;s6;d7;s8;s1;s2;;;s5d6;s7d8;s3d15s17;s4d16s18;s9d10;s11d12;;;;;;;;;;;s21;s22;s23;s24;s25;s26;s27s28s35;s29s30s36;s37;s38s41;d13s15;d14s16;w23s31;w24s32;w25s35;w26s36;s23;s24;s25;s26;s41;s42;s33s37;s34s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s42;s49;s50;s51;s52;s53;s54;/rC:-.8675,.4975,0;14.5079,-2.9321,0;;13.6404,-2.4346,0;1.7284,-1.0038,0;2.5981,.4975,0;11.0422,-2.9321,0;11.9119,-1.4308,0;2.5982,-1.5076,0;3.4679,-.0063,0;10.1724,-2.4283,0;11.0421,-.927,0;-.8675,1.5027,0;14.5079,-3.9373,0;.8675,1.5027,0;12.7729,-3.9373,0;1.7328,-.0038,0;11.9076,-2.4308,0;.8675,.4975,0;12.7729,-2.9321,0;3.4724,-1.0115,0;10.168,-1.4231,0;3.2005,-3.7431,0;5.5746,1.8156,0;5.567,-3.3805,0;8.0733,.9459,0;4.4298,-5.6109,0;5.7964,-5.2469,0;7.576,2.8127,0;6.5775,3.8141,0;2.3323,-5.2419,0;4.0758,2.6838,0;4.3377,-1.5127,0;9.3027,-.9219,0;4.0658,-4.2444,0;6.5746,1.8142,0;6.0683,-2.5152,0;7.5721,.0807,0;4.9311,-4.7456,0;6.576,2.8141,0;6.5696,-1.6499,0;7.0708,-.7846,0;0,2.0104,0;13.6404,-4.445,0;2.3337,-4.2419,0;5.0758,2.6824,0;4.567,-3.3791,0;7.5746,1.8127,0;3.2019,-2.7431,0;5.0733,.9503,0;6.0658,-4.2473,0;9.0733,.9445,0;5.7043,-1.1487,0;7.9361,-1.2859,0;5.203,-2.014,0;8.4374,-.4206,0;-1.3001,.2469,0;14.9405,-2.6815,0;0,-.5,0;13.6404,-1.9346,0;1.2947,-1.2525,0;2.5981,.9975,0;11.0422,-3.4321,0;12.3456,-1.1821,0;2.596,-2.0076,0;3.9006,.2443,0;9.7398,-2.6789,0;11.0443,-.427,0;-1.3012,1.7514,0;14.9416,-4.186,0;1.3012,1.7514,0;12.3391,-4.186,0;3.9972,-5.3603,0;4.8625,-5.8616,0;4.1792,-6.0436,0;5.5458,-5.6796,0;6.047,-4.8143,0;6.229,-5.4975,0;7.5753,2.3127,0;7.5767,3.3127,0;8.076,2.812,0;7.0775,3.8134,0;6.0775,3.8149,0;6.5782,4.3141,0;2.8323,-5.2426,0;1.8323,-5.2412,0;2.3316,-5.7419,0;4.0751,2.1838,0;4.0766,3.1838,0;3.5758,2.6845,0;4.5883,-1.0801,0;4.0871,-1.9454,0;9.052,-1.3545,0;9.5533,-.4892,0;3.8152,-4.677,0;6.5738,1.3142,0;6.5009,-2.7659,0;7.1394,.3313,0;5.1817,-4.313,0;6.076,2.8149,0;7.0022,-1.9006,0;6.6382,-.534,0;3.6353,-2.4938,0;5.3227,.5169,0;6.5658,-4.248,0;9.3227,.5111,0;5.705,-.6487,0;7.9354,-1.7859,0;

Duplicates DB02683_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02683_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02683_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02683_t0.sdf

Formula	C₄₂H₅₂N₆O₈
MW	768.91
InChIKey	FOBRXMROTNVGST-RETQSAPUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	56
Number_Rings	4
Number_Bonds	111
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	14
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	4.26
logP	6.1378
PSA	215.06
MR	219.211
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.18311
PM7_Total_Energy_ev	-9338.57884
PM7_Electronic_Energy_ev	-116578.84597
PM7_Dipole_Debye	6.20186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.425
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	722.27
PM7_COSMO_Volue_cubic_ang	950.08
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	9.425
PM7_Energy_Gap_ev	8.719
PM7_Global_Hardness_ev	4.3595
PM7_Global_Softness_ev	0.22938410368161485
PM7_Chemical_Potential_ev	-5.0655
PM7_Electronigativity_ev	5.0655
PM7_Back_Donation_Energy_ev	-1.089875
PM7_Electrophilicity_ev	2.942916647551325
OPENEYE_Name	(1~{Z},2~{R},3~{R},4~{R},5~{R},6~{Z})-3,4-dihydroxy-~{N},~{N}'-bis[(1~{S})-1-[(~{Z})-~{C}-hydroxy-~{N}-methyl-carbonimidoyl]-2-methyl-propyl]-2,5-bis[[4-(3-pyridyl)phenyl]methoxy]hexanediimidic acid
SMILES	c1cc(cnc1)c2ccc(cc2)COC(C(=NC(C(=NC)O)C(C)C)O)C(C(C(C(=NC(C(=NC)O)C(C)C)O)OCc3ccc(cc3)c4cccnc4)O)O
Canonical_SMILES	C/N=C(/[C@H](C(C)C)/N=C(/[C@@H]([C@@H]([C@H]([C@H](/C(=N/[C@H](/C(=N/C)/O)C(C)C)/O)OCc1ccc(cc1)c1cccnc1)O)O)OCc1ccc(cc1)c1cccnc1)O)O
InChI	1/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-11-15-29(16-12-27)31-9-7-19-45-21-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-13-17-30(18-14-28)32-10-8-20-46-22-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/f/h51-54H
InChI_3D	1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-11-15-29(16-12-27)31-9-7-19-45-21-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-13-17-30(18-14-28)32-10-8-20-46-22-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1
AuxInfo	1/1/N:27,28,29,30,31,32,1,2,3,4,9,10,11,12,5,6,7,8,13,14,15,16,33,34,39,40,21,22,17,18,19,20,35,36,41,42,37,38,23,24,25,26,45,46,43,44,47,48,53,54,49,50,51,52,55,56/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)/gE:(1,2)(3,4)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;s6;d7;s8;s1;s2;;;s5d6;s7d8;s3d15s17;s4d16s18;s9d10;s11d12;;;;;;;;;;;s21;s22;s23;s24;s25;s26;s27s28s35;s29s30s36;s37;s38s41;d13s15;d14s16;w23s31;w24s32;w25s35;w26s36;s23;s24;s25;s26;s41;s42;s33s37;s34s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s42;s49;s50;s51;s52;s53;s54;/rC:-.8675,.4975,0;14.5079,-2.9321,0;;13.6404,-2.4346,0;1.7284,-1.0038,0;2.5981,.4975,0;11.0422,-2.9321,0;11.9119,-1.4308,0;2.5982,-1.5076,0;3.4679,-.0063,0;10.1724,-2.4283,0;11.0421,-.927,0;-.8675,1.5027,0;14.5079,-3.9373,0;.8675,1.5027,0;12.7729,-3.9373,0;1.7328,-.0038,0;11.9076,-2.4308,0;.8675,.4975,0;12.7729,-2.9321,0;3.4724,-1.0115,0;10.168,-1.4231,0;3.2005,-3.7431,0;5.5746,1.8156,0;5.567,-3.3805,0;8.0733,.9459,0;4.4298,-5.6109,0;5.7964,-5.2469,0;7.576,2.8127,0;6.5775,3.8141,0;2.3323,-5.2419,0;4.0758,2.6838,0;4.3377,-1.5127,0;9.3027,-.9219,0;4.0658,-4.2444,0;6.5746,1.8142,0;6.0683,-2.5152,0;7.5721,.0807,0;4.9311,-4.7456,0;6.576,2.8141,0;6.5696,-1.6499,0;7.0708,-.7846,0;0,2.0104,0;13.6404,-4.445,0;2.3337,-4.2419,0;5.0758,2.6824,0;4.567,-3.3791,0;7.5746,1.8127,0;3.2019,-2.7431,0;5.0733,.9503,0;6.0658,-4.2473,0;9.0733,.9445,0;5.7043,-1.1487,0;7.9361,-1.2859,0;5.203,-2.014,0;8.4374,-.4206,0;-1.3001,.2469,0;14.9405,-2.6815,0;0,-.5,0;13.6404,-1.9346,0;1.2947,-1.2525,0;2.5981,.9975,0;11.0422,-3.4321,0;12.3456,-1.1821,0;2.596,-2.0076,0;3.9006,.2443,0;9.7398,-2.6789,0;11.0443,-.427,0;-1.3012,1.7514,0;14.9416,-4.186,0;1.3012,1.7514,0;12.3391,-4.186,0;3.9972,-5.3603,0;4.8625,-5.8616,0;4.1792,-6.0436,0;5.5458,-5.6796,0;6.047,-4.8143,0;6.229,-5.4975,0;7.5753,2.3127,0;7.5767,3.3127,0;8.076,2.812,0;7.0775,3.8134,0;6.0775,3.8149,0;6.5782,4.3141,0;2.8323,-5.2426,0;1.8323,-5.2412,0;2.3316,-5.7419,0;4.0751,2.1838,0;4.0766,3.1838,0;3.5758,2.6845,0;4.5883,-1.0801,0;4.0871,-1.9454,0;9.052,-1.3545,0;9.5533,-.4892,0;3.8152,-4.677,0;6.5738,1.3142,0;6.5009,-2.7659,0;7.1394,.3313,0;5.1817,-4.313,0;6.076,2.8149,0;7.0022,-1.9006,0;6.6382,-.534,0;3.6353,-2.4938,0;5.3227,.5169,0;6.5658,-4.248,0;9.3227,.5111,0;5.705,-.6487,0;7.9354,-1.7859,0;
Duplicates	DB02683_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02683_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02683_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02683_t0.sdf