CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12984_t1 (10750)

Formula C₄₅H₅₃NO₁₄

MW 831.91

InChIKey KXBUGCWJVVCMKR-UXVJKGHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 60

Number_Rings 7

Number_Bonds 119

Rotat_Bonds 18

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 15

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 4.49

logP 5.0655

PSA 210.29

MR 211.715

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -504.75767

PM7_Total_Energy_ev -10561.37249

PM7_Electronic_Energy_ev -150142.9101

PM7_Dipole_Debye 5.71313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.633

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 628.07

PM7_COSMO_Volue_cubic_ang 972.96

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 9.633

PM7_Energy_Gap_ev 9.019

PM7_Global_Hardness_ev 4.5095

PM7_Global_Softness_ev 0.22175407473112319

PM7_Chemical_Potential_ev -5.1235

PM7_Electronigativity_ev 5.1235

PM7_Back_Donation_Energy_ev -1.127375

PM7_Electrophilicity_ev 2.910550199578667

OPENEYE_Name [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},11~{R},13~{E},15~{R},16~{S})-4,13-diacetoxy-16-[(2~{R},3~{S})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-3-phenyl-propanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.0^{3,11}.0^{4,7}.0^{9,11}]octadec-13-en-2-yl] benzoate

SMILES c1ccc(cc1)C(=O)OC2C3C4(C(=O)C(=C5C(C(CC2(C5(C)C)O)OC(=O)C(C(c6ccccc6)NC(=O)OC(C)(C)C)O)C)OC(=O)C)CC4CC7C3(CO7)OC(=O)C

Canonical_SMILES O=C(OC(C)(C)C)N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H]4[C@]3(C(=O)C(=C([C@H]1C)C2(C)C)OC(=O)C)C4)OC(=O)C)O)c1ccccc1

InChI 1/C45H53NO14/c1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48/h9-18,23,28-30,32-33,35,37,49,54H,19-22H2,1-8H3,(H,46,53)/f/h46H

InChI_3D 1S/C45H53NO14/c1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48/h9-18,23,28-30,32-33,35,37,49,54H,19-22H2,1-8H3,(H,46,53)/b34-31+/t23-,28+,29-,30+,32-,33+,35-,37-,43+,44-,45+/m0/s1

AuxInfo 1/1/N:35,36,37,40,41,42,38,39,2,1,5,6,3,4,9,10,7,8,22,23,21,24,14,17,18,12,11,27,26,29,13,43,44,25,28,15,30,16,19,20,45,31,32,34,33,46,49,50,55,47,48,51,52,54,53,57,58,56,59,60/E:(4,5,6)(7,8)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;s11;;;;;;;;;w13s15;s14s21;s22s23;;s22;s28;s13;s15s23s27s28;s21s30s31;s24s28s29;s14;s17;s18;s31;s31;;;;s12;s19s43;s40s41s42;s20s43;d15;d16;d17;d18;d19;d20;s24s29;s33;s44;s16s30;s17s25;s19s26;s18s34;s20s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s28;s29;s30;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s44;s46;s54;s55;/rC:;-7.0594,11.7811,0;-.8675,.4975,0;.8675,.4975,0;-6.0675,11.6535,0;-7.6705,10.9895,0;-.8675,1.5027,0;.8675,1.5027,0;-5.6828,10.7248,0;-7.2858,10.0608,0;0,2.0104,0;-6.29,9.9238,0;-1.2247,6.4675,0;-2.2162,6.598,0;.2412,7.5924,0;0,3.7604,0;-1.4074,9.6458,0;2.3319,4.1356,0;-3.7726,9.0723,0;-6.6747,6.9329,0;-3.3382,5.7371,0;2.7802,7.5406,0;.8484,8.0583,0;3.0391,5.1605,0;-.7247,7.3335,0;-3.2076,6.7286,0;1.8143,7.7995,0;1.366,6.1264,0;3.0391,6.5747,0;.866,5.2604,0;-2.4772,4.8762,0;1.1072,7.0924,0;-3.4687,4.7457,0;2.3319,5.8676,0;-2.0857,7.5895,0;-2.0162,10.4391,0;1.8319,3.2695,0;-1.6839,5.485,0;-3.1469,6.493,0;-7.7832,7.9523,0;-9.1853,7.7677,0;-9.0007,6.3656,0;-5.6203,8.307,0;-4.6964,8.6897,0;-8.392,7.1589,0;-6.5442,7.9243,0;.3717,8.5838,0;-.866,4.2604,0;-.4159,9.7763,0;3.3319,4.1356,0;-3.642,10.0638,0;-5.8814,6.3241,0;3.7462,5.8676,0;-5.0855,5.4154,0;-4.3138,7.7658,0;.866,4.2604,0;-1.7901,8.7219,0;-2.9792,8.4636,0;1.8319,5.0016,0;-7.5986,6.5502,0;0,-.5,0;-7.2507,12.2431,0;-1.3001,.2469,0;1.3001,.2469,0;-5.7637,12.0506,0;-8.1661,11.0555,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.1869,10.661,0;-7.5913,9.6651,0;-2.2815,6.1023,0;-3.8339,5.8024,0;-2.8424,5.6719,0;3.2783,7.5842,0;2.8238,8.0387,0;.892,8.5564,0;.3503,8.0147,0;2.6855,4.8069,0;3.3926,4.8069,0;-3.7034,6.7938,0;1.9437,8.2824,0;.8703,6.1917,0;3.4721,6.8247,0;1.349,5.131,0;-1.5899,7.5242,0;-2.5814,7.6547,0;-2.0204,8.0852,0;-1.6195,10.7435,0;-2.4128,10.1348,0;-2.3205,10.8358,0;1.3989,3.5195,0;2.265,3.0195,0;1.5819,2.8365,0;-1.3795,5.0883,0;-1.2872,5.7893,0;-1.9883,5.8816,0;-2.685,6.6843,0;-3.6089,6.3016,0;-3.3383,6.9549,0;-8.1799,8.2567,0;-7.3865,7.6479,0;-7.4788,8.349,0;-8.8809,8.1644,0;-9.4897,7.371,0;-9.582,8.0721,0;-9.3974,6.67,0;-8.6041,6.0612,0;-9.3051,5.9689,0;-5.429,7.845,0;-4.8878,9.1516,0;-6.9409,8.2287,0;-5.4822,5.111,0;-4.6181,7.3691,0;

Duplicates DB12984_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12984_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12984_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12984_t1.sdf

Formula	C₄₅H₅₃NO₁₄
MW	831.91
InChIKey	KXBUGCWJVVCMKR-UXVJKGHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	60
Number_Rings	7
Number_Bonds	119
Rotat_Bonds	18
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	15
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	4.49
logP	5.0655
PSA	210.29
MR	211.715
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-504.75767
PM7_Total_Energy_ev	-10561.37249
PM7_Electronic_Energy_ev	-150142.9101
PM7_Dipole_Debye	5.71313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.633
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	628.07
PM7_COSMO_Volue_cubic_ang	972.96
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	9.633
PM7_Energy_Gap_ev	9.019
PM7_Global_Hardness_ev	4.5095
PM7_Global_Softness_ev	0.22175407473112319
PM7_Chemical_Potential_ev	-5.1235
PM7_Electronigativity_ev	5.1235
PM7_Back_Donation_Energy_ev	-1.127375
PM7_Electrophilicity_ev	2.910550199578667
OPENEYE_Name	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},11~{R},13~{E},15~{R},16~{S})-4,13-diacetoxy-16-[(2~{R},3~{S})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-3-phenyl-propanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.0^{3,11}.0^{4,7}.0^{9,11}]octadec-13-en-2-yl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2C3C4(C(=O)C(=C5C(C(CC2(C5(C)C)O)OC(=O)C(C(c6ccccc6)NC(=O)OC(C)(C)C)O)C)OC(=O)C)CC4CC7C3(CO7)OC(=O)C
Canonical_SMILES	O=C(OC(C)(C)C)N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H]4[C@]3(C(=O)C(=C([C@H]1C)C2(C)C)OC(=O)C)C4)OC(=O)C)O)c1ccccc1
InChI	1/C45H53NO14/c1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48/h9-18,23,28-30,32-33,35,37,49,54H,19-22H2,1-8H3,(H,46,53)/f/h46H
InChI_3D	1S/C45H53NO14/c1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48/h9-18,23,28-30,32-33,35,37,49,54H,19-22H2,1-8H3,(H,46,53)/b34-31+/t23-,28+,29-,30+,32-,33+,35-,37-,43+,44-,45+/m0/s1
AuxInfo	1/1/N:35,36,37,40,41,42,38,39,2,1,5,6,3,4,9,10,7,8,22,23,21,24,14,17,18,12,11,27,26,29,13,43,44,25,28,15,30,16,19,20,45,31,32,34,33,46,49,50,55,47,48,51,52,54,53,57,58,56,59,60/E:(4,5,6)(7,8)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;s11;;;;;;;;;w13s15;s14s21;s22s23;;s22;s28;s13;s15s23s27s28;s21s30s31;s24s28s29;s14;s17;s18;s31;s31;;;;s12;s19s43;s40s41s42;s20s43;d15;d16;d17;d18;d19;d20;s24s29;s33;s44;s16s30;s17s25;s19s26;s18s34;s20s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s28;s29;s30;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s44;s46;s54;s55;/rC:;-7.0594,11.7811,0;-.8675,.4975,0;.8675,.4975,0;-6.0675,11.6535,0;-7.6705,10.9895,0;-.8675,1.5027,0;.8675,1.5027,0;-5.6828,10.7248,0;-7.2858,10.0608,0;0,2.0104,0;-6.29,9.9238,0;-1.2247,6.4675,0;-2.2162,6.598,0;.2412,7.5924,0;0,3.7604,0;-1.4074,9.6458,0;2.3319,4.1356,0;-3.7726,9.0723,0;-6.6747,6.9329,0;-3.3382,5.7371,0;2.7802,7.5406,0;.8484,8.0583,0;3.0391,5.1605,0;-.7247,7.3335,0;-3.2076,6.7286,0;1.8143,7.7995,0;1.366,6.1264,0;3.0391,6.5747,0;.866,5.2604,0;-2.4772,4.8762,0;1.1072,7.0924,0;-3.4687,4.7457,0;2.3319,5.8676,0;-2.0857,7.5895,0;-2.0162,10.4391,0;1.8319,3.2695,0;-1.6839,5.485,0;-3.1469,6.493,0;-7.7832,7.9523,0;-9.1853,7.7677,0;-9.0007,6.3656,0;-5.6203,8.307,0;-4.6964,8.6897,0;-8.392,7.1589,0;-6.5442,7.9243,0;.3717,8.5838,0;-.866,4.2604,0;-.4159,9.7763,0;3.3319,4.1356,0;-3.642,10.0638,0;-5.8814,6.3241,0;3.7462,5.8676,0;-5.0855,5.4154,0;-4.3138,7.7658,0;.866,4.2604,0;-1.7901,8.7219,0;-2.9792,8.4636,0;1.8319,5.0016,0;-7.5986,6.5502,0;0,-.5,0;-7.2507,12.2431,0;-1.3001,.2469,0;1.3001,.2469,0;-5.7637,12.0506,0;-8.1661,11.0555,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.1869,10.661,0;-7.5913,9.6651,0;-2.2815,6.1023,0;-3.8339,5.8024,0;-2.8424,5.6719,0;3.2783,7.5842,0;2.8238,8.0387,0;.892,8.5564,0;.3503,8.0147,0;2.6855,4.8069,0;3.3926,4.8069,0;-3.7034,6.7938,0;1.9437,8.2824,0;.8703,6.1917,0;3.4721,6.8247,0;1.349,5.131,0;-1.5899,7.5242,0;-2.5814,7.6547,0;-2.0204,8.0852,0;-1.6195,10.7435,0;-2.4128,10.1348,0;-2.3205,10.8358,0;1.3989,3.5195,0;2.265,3.0195,0;1.5819,2.8365,0;-1.3795,5.0883,0;-1.2872,5.7893,0;-1.9883,5.8816,0;-2.685,6.6843,0;-3.6089,6.3016,0;-3.3383,6.9549,0;-8.1799,8.2567,0;-7.3865,7.6479,0;-7.4788,8.349,0;-8.8809,8.1644,0;-9.4897,7.371,0;-9.582,8.0721,0;-9.3974,6.67,0;-8.6041,6.0612,0;-9.3051,5.9689,0;-5.429,7.845,0;-4.8878,9.1516,0;-6.9409,8.2287,0;-5.4822,5.111,0;-4.6181,7.3691,0;
Duplicates	DB12984_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12984_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12984_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12984_t1.sdf