CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08949 (8567)

Formula C₄₂H₃₀N₆O₁₂

MW 810.73

InChIKey MFZCIDXOLLEMOO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 60

Number_Rings 7

Number_Bonds 96

Rotat_Bonds 18

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 18

HB_Donor 0

HB_Acceptor 12

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP 2.51

logP 3.7236

PSA 235.14

MR 200.415

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.71822

PM7_Total_Energy_ev -10222.09637

PM7_Electronic_Energy_ev -124310.26134

PM7_Dipole_Debye 3.68248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.529

PM7_LUMO_Energy_ev -1.044

PM7_COSMO_Area_square_ang 684.58

PM7_COSMO_Volue_cubic_ang 894.72

PM7_Electron_Affinity_ev 1.044

PM7_Ionization_Energy_ev 10.529

PM7_Energy_Gap_ev 9.485

PM7_Global_Hardness_ev 4.7425

PM7_Global_Softness_ev 0.21085925144965736

PM7_Chemical_Potential_ev -5.7865

PM7_Electronigativity_ev 5.7865

PM7_Back_Donation_Energy_ev -1.185625

PM7_Electrophilicity_ev 3.5301615445440166

OPENEYE_Name [2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl] pyridine-3-carboxylate

SMILES c1cc(cnc1)C(=O)OC2C(C(C(C(C2OC(=O)c3cccnc3)OC(=O)c4cccnc4)OC(=O)c5cccnc5)OC(=O)c6cccnc6)OC(=O)c7cccnc7

Canonical_SMILES O=C(c1cccnc1)O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@H]([C@@H]([C@H]1OC(=O)c1cccnc1)OC(=O)c1cccnc1)OC(=O)c1cccnc1

InChI 1/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H

InChI_3D 1S/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H/t31-,32-,33-,34+,35-,36-

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,37,38,39,40,41,42,31,32,33,34,35,36,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60/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)(55,56,57,58,59,60)/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;d2;d3;d4;d5;d6;s1;s2;s3;s4;s5;s6;;;;;;;s7d19;s8d20;s9d21;s10d22;s11d23;s12d24;s25;s26;s27;s28;s29;s30;;s37;s37;s38;s39;s40s41;d13s19;d14s20;d15s21;d16s22;d17s23;d18s24;d31;d32;d33;d34;d35;d36;s31s37;s32s38;s33s39;s34s40;s35s41;s36s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s37;s38;s39;s40;s41;s42;/rC:-.8675,.4975,0;3.3565,4.1953,0;.2159,-5.0202,0;8.6835,2.3854,0;5.5265,-6.8498,0;9.7844,-3.1368,0;;3.3623,3.1953,0;1.0805,-4.5177,0;7.8204,1.8803,0;5.5265,-5.8497,0;8.9154,-2.6418,0;-.8675,1.5027,0;4.2255,4.7004,0;-.6546,-4.5176,0;9.5555,1.8854,0;4.6545,-7.3498,0;9.7873,-4.142,0;.8675,1.5027,0;5.0974,3.2004,0;.2129,-3.015,0;8.6925,.3803,0;3.7914,-5.8447,0;8.0524,-4.1471,0;.8675,.4975,0;4.2283,2.6953,0;1.0834,-3.5176,0;7.8205,.8803,0;4.6634,-5.3446,0;8.0494,-3.1419,0;1.7328,-.0038,0;4.2298,1.6953,0;1.9502,-3.0189,0;6.9552,.379,0;4.6678,-4.3446,0;7.1826,-2.6432,0;4.1138,-.3822,0;5.0991,-.5535,0;3.4684,-1.1461,0;5.4424,-1.4982,0;3.8118,-2.0908,0;4.8005,-2.2717,0;0,2.0104,0;5.1004,4.2055,0;-.6605,-3.5125,0;9.5644,.8803,0;3.7825,-6.8498,0;8.9213,-4.6522,0;1.7313,-1.0038,0;3.3645,1.194,0;2.8155,-3.5202,0;6.0884,.8777,0;5.5361,-3.8485,0;7.1811,-1.6432,0;2.5995,.495,0;5.0965,1.1965,0;1.9516,-2.0189,0;6.9567,-.621,0;3.804,-3.8408,0;6.3173,-3.1444,0;-1.3001,.2469,0;2.9224,4.4434,0;.2166,-5.5202,0;8.6814,2.8854,0;5.9591,-7.1004,0;10.2163,-2.8849,0;0,-.5,0;2.93,2.944,0;1.5135,-4.7677,0;7.3867,2.1291,0;5.9603,-5.601,0;8.914,-2.1418,0;-1.3012,1.7514,0;4.2226,5.2004,0;-1.0869,-4.7689,0;9.9871,2.1379,0;4.6544,-7.8498,0;10.2218,-4.3894,0;1.3012,1.7514,0;5.5304,2.9504,0;.2144,-2.515,0;8.6925,-.1197,0;3.3599,-5.5921,0;7.6193,-4.3971,0;4.2846,.0877,0;5.5914,-.4664,0;3.148,-.7623,0;5.7651,-1.8801,0;3.3192,-2.1765,0;4.6283,-2.7411,0;

Duplicates DB08949

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08949.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08949.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08949.sdf

Formula	C₄₂H₃₀N₆O₁₂
MW	810.73
InChIKey	MFZCIDXOLLEMOO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	60
Number_Rings	7
Number_Bonds	96
Rotat_Bonds	18
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	18
HB_Donor	0
HB_Acceptor	12
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	2.51
logP	3.7236
PSA	235.14
MR	200.415
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.71822
PM7_Total_Energy_ev	-10222.09637
PM7_Electronic_Energy_ev	-124310.26134
PM7_Dipole_Debye	3.68248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.529
PM7_LUMO_Energy_ev	-1.044
PM7_COSMO_Area_square_ang	684.58
PM7_COSMO_Volue_cubic_ang	894.72
PM7_Electron_Affinity_ev	1.044
PM7_Ionization_Energy_ev	10.529
PM7_Energy_Gap_ev	9.485
PM7_Global_Hardness_ev	4.7425
PM7_Global_Softness_ev	0.21085925144965736
PM7_Chemical_Potential_ev	-5.7865
PM7_Electronigativity_ev	5.7865
PM7_Back_Donation_Energy_ev	-1.185625
PM7_Electrophilicity_ev	3.5301615445440166
OPENEYE_Name	[2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl] pyridine-3-carboxylate
SMILES	c1cc(cnc1)C(=O)OC2C(C(C(C(C2OC(=O)c3cccnc3)OC(=O)c4cccnc4)OC(=O)c5cccnc5)OC(=O)c6cccnc6)OC(=O)c7cccnc7
Canonical_SMILES	O=C(c1cccnc1)O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@H]([C@@H]([C@H]1OC(=O)c1cccnc1)OC(=O)c1cccnc1)OC(=O)c1cccnc1
InChI	1/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H
InChI_3D	1S/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H/t31-,32-,33-,34+,35-,36-
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,37,38,39,40,41,42,31,32,33,34,35,36,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60/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)(55,56,57,58,59,60)/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;d2;d3;d4;d5;d6;s1;s2;s3;s4;s5;s6;;;;;;;s7d19;s8d20;s9d21;s10d22;s11d23;s12d24;s25;s26;s27;s28;s29;s30;;s37;s37;s38;s39;s40s41;d13s19;d14s20;d15s21;d16s22;d17s23;d18s24;d31;d32;d33;d34;d35;d36;s31s37;s32s38;s33s39;s34s40;s35s41;s36s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s37;s38;s39;s40;s41;s42;/rC:-.8675,.4975,0;3.3565,4.1953,0;.2159,-5.0202,0;8.6835,2.3854,0;5.5265,-6.8498,0;9.7844,-3.1368,0;;3.3623,3.1953,0;1.0805,-4.5177,0;7.8204,1.8803,0;5.5265,-5.8497,0;8.9154,-2.6418,0;-.8675,1.5027,0;4.2255,4.7004,0;-.6546,-4.5176,0;9.5555,1.8854,0;4.6545,-7.3498,0;9.7873,-4.142,0;.8675,1.5027,0;5.0974,3.2004,0;.2129,-3.015,0;8.6925,.3803,0;3.7914,-5.8447,0;8.0524,-4.1471,0;.8675,.4975,0;4.2283,2.6953,0;1.0834,-3.5176,0;7.8205,.8803,0;4.6634,-5.3446,0;8.0494,-3.1419,0;1.7328,-.0038,0;4.2298,1.6953,0;1.9502,-3.0189,0;6.9552,.379,0;4.6678,-4.3446,0;7.1826,-2.6432,0;4.1138,-.3822,0;5.0991,-.5535,0;3.4684,-1.1461,0;5.4424,-1.4982,0;3.8118,-2.0908,0;4.8005,-2.2717,0;0,2.0104,0;5.1004,4.2055,0;-.6605,-3.5125,0;9.5644,.8803,0;3.7825,-6.8498,0;8.9213,-4.6522,0;1.7313,-1.0038,0;3.3645,1.194,0;2.8155,-3.5202,0;6.0884,.8777,0;5.5361,-3.8485,0;7.1811,-1.6432,0;2.5995,.495,0;5.0965,1.1965,0;1.9516,-2.0189,0;6.9567,-.621,0;3.804,-3.8408,0;6.3173,-3.1444,0;-1.3001,.2469,0;2.9224,4.4434,0;.2166,-5.5202,0;8.6814,2.8854,0;5.9591,-7.1004,0;10.2163,-2.8849,0;0,-.5,0;2.93,2.944,0;1.5135,-4.7677,0;7.3867,2.1291,0;5.9603,-5.601,0;8.914,-2.1418,0;-1.3012,1.7514,0;4.2226,5.2004,0;-1.0869,-4.7689,0;9.9871,2.1379,0;4.6544,-7.8498,0;10.2218,-4.3894,0;1.3012,1.7514,0;5.5304,2.9504,0;.2144,-2.515,0;8.6925,-.1197,0;3.3599,-5.5921,0;7.6193,-4.3971,0;4.2846,.0877,0;5.5914,-.4664,0;3.148,-.7623,0;5.7651,-1.8801,0;3.3192,-2.1765,0;4.6283,-2.7411,0;
Duplicates	DB08949
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08949.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08949.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08949.sdf