CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195970_s0_t0 (2538720)

Formula C₄₃H₆₉N₃O₆

MW 724.03

InChIKey XBJHMMSXYHVPOD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 127

Rotat_Bonds 18

Unbranched_Chain 11

Chiral_Centers 11

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 8.61

logP 8.7052

PSA 115.67

MR 207.298

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.13926

PM7_Total_Energy_ev -8543.11359

PM7_Electronic_Energy_ev -123707.83804

PM7_Dipole_Debye 3.73801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.585

PM7_LUMO_Energy_ev 0.297

PM7_COSMO_Area_square_ang 605.18

PM7_COSMO_Volue_cubic_ang 969.16

PM7_Electron_Affinity_ev -0.297

PM7_Ionization_Energy_ev 9.585

PM7_Energy_Gap_ev 9.882

PM7_Global_Hardness_ev 4.941

PM7_Global_Softness_ev 0.20238818053025703

PM7_Chemical_Potential_ev -4.644

PM7_Electronigativity_ev 4.644

PM7_Back_Donation_Energy_ev -1.23525

PM7_Electrophilicity_ev 2.182426229508197

OPENEYE_Name 10-(4-aza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl)decyl (1~{R},2~{S},5~{R},8~{R},9~{R},10~{R},11~{R},13~{S},14~{S},15~{R},18~{S})-11-hydroxy-15-isopropenyl-8-(2-methoxy-2-oxo-ethyl)-1,2,6,6,9-pentamethyl-7-oxapentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icosane-18-carboxylate

SMILES c1[n-][n+](cn1)CCCCCCCCCCOC(=O)C23CCC(C2C4CC(C5C(C4(CC3)C)(CCC6C5(C(OC6(C)C)CC(=O)OC)C)C)O)C(=C)C

Canonical_SMILES COC(=O)C[C@H]1OC([C@H]2[C@@]1(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]([C@]1(CC2)C)(C)CC[C@@]1([C@H]3[C@@H](CC1)C(=C)C)C(=O)OCCCCCCCCCCn1[nH]cnc1)(C)C

InChI 1/C43H69N3O6/c1-29(2)30-17-20-43(38(49)51-24-16-14-12-10-9-11-13-15-23-46-28-44-27-45-46)22-21-40(5)31(36(30)43)25-32(47)37-41(40,6)19-18-33-39(3,4)52-34(42(33,37)7)26-35(48)50-8/h27-28,30-34,36-37,47H,1,9-26H2,2-8H3

InChI_3D 1S/C43H70N3O6/c1-29(2)30-17-20-43(38(49)51-24-16-14-12-10-9-11-13-15-23-46-28-44-27-45-46)22-21-40(5)31(36(30)43)25-32(47)37-41(40,6)19-18-33-39(3,4)52-34(42(33,37)7)26-35(48)50-8/h27-28,30-34,36-37,47H,1,9-26H2,2-8H3,(H,44,45)/t30-,31-,32+,33-,34+,36-,37+,40+,41-,42+,43-/m0/s1

AuxInfo 1/0/N:3,26,30,31,27,28,29,32,34,35,36,37,38,39,40,41,7,8,11,9,12,10,42,43,13,33,1,2,4,14,16,19,15,20,6,17,18,5,25,22,23,24,21,45,44,46,50,48,47,52,51,49/E:(3,4)/CRV:46.5/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;;;s7;;s8;s10;;s4s7;s8;s13;s14s16;;s13s18;;s5s9s10s17;s12s16;s11s18s22;s15s18s20;s15;s4;s22;s23;s24;s25;s25;;s6s20;;s34;s34;s35;s36;s37;s38;s39;s40;s41;s1;d1s2;d2s42s44;d5;d6;s20s25;s19;s5s43;s6s32;s1;s2;s3;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s50;/rC:;-1.308,.9518,0;-3.1474,16.115,0;-2.3392,16.704,0;.3477,13.0439,0;3.2829,21.8735,0;-1.2381,15.1279,0;4.4917,16.7447,0;-.5679,14.3858,0;1.2592,14.3886,0;3.6836,16.1556,0;2.0673,14.9776,0;.9411,17.3717,0;-.7394,15.9947,0;4.3857,17.739,0;1.0471,16.3773,0;.239,15.7883,0;2.6634,17.5553,0;1.7492,17.9607,0;3.5745,19.139,0;.3451,14.7939,0;1.9613,15.972,0;2.7694,16.561,0;3.4715,18.1444,0;5.0536,18.4832,0;-2.4453,17.6984,0;1.8553,16.9663,0;3.5775,17.15,0;4.9857,19.0217,0;6.2266,17.1845,0;6.4679,19.514,0;3.9849,23.4569,0;3.3889,20.8792,0;-.5083,6.5426,0;-.5099,7.5426,0;-.5068,5.5426,0;-.5114,8.5426,0;-.5053,4.5426,0;-.5129,9.5426,0;-.5038,3.5426,0;-.5145,10.5426,0;-.5022,2.5426,0;-.516,11.5426,0;.3118,.9518,0;-1.0015,0,0;-.5007,1.5426,0;1.2145,12.5452,0;2.3687,22.2789,0;4.5523,19.3484,0;2.3071,18.7906,0;-.5175,12.5426,0;4.091,22.4626,0;.2934,-.4049,0;-1.7836,1.1061,0;-3.6044,16.3177,0;-3.0943,15.6178,0;-1.6431,15.4212,0;-1.5721,14.7558,0;4.7116,16.2956,0;4.9721,16.8832,0;-.9719,14.0913,0;-.3172,13.9531,0;.9803,13.9736,0;1.6194,14.0418,0;3.4046,15.7407,0;4.0438,15.8089,0;2.2872,14.5285,0;2.5478,15.1161,0;.7212,17.8207,0;.4607,17.2331,0;-.5857,16.4705,0;4.8614,17.5852,0;1.1002,15.8801,0;.1343,16.2772,0;2.6103,18.0525,0;1.389,18.3075,0;3.0745,19.1383,0;-2.9425,17.6454,0;-1.9481,17.7514,0;-2.4983,18.1956,0;2.3524,17.0193,0;1.3581,16.9133,0;1.8022,17.4635,0;3.872,16.7459,0;3.283,17.5541,0;3.9816,17.4445,0;5.2364,18.589,0;4.735,19.4543,0;5.4183,19.2723,0;5.8556,16.8493,0;6.5977,17.5196,0;6.5617,16.8134,0;6.7624,19.1099,0;6.8719,19.8085,0;6.1733,19.918,0;4.4821,23.5099,0;3.4877,23.4039,0;3.9319,23.9541,0;2.8917,20.8261,0;3.8861,20.9322,0;-1.0083,6.5418,0;-.0083,6.5434,0;-.0099,7.5434,0;-1.0099,7.5418,0;-.0068,5.5434,0;-1.0068,5.5418,0;-.0114,8.5434,0;-1.0114,8.5418,0;-.0053,4.5434,0;-1.0053,4.5418,0;-.0129,9.5434,0;-1.0129,9.5418,0;-.0038,3.5434,0;-1.0038,3.5418,0;-.0145,10.5434,0;-1.0145,10.5418,0;-.0022,2.5434,0;-1.0022,2.5418,0;-.016,11.5434,0;-1.016,11.5418,0;2.0873,19.2396,0;

Duplicates CHEMBL5195970_s0_t0;CHEMBL5195970_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195970_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195970_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195970_s0_t0.sdf

Formula	C₄₃H₆₉N₃O₆
MW	724.03
InChIKey	XBJHMMSXYHVPOD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	127
Rotat_Bonds	18
Unbranched_Chain	11
Chiral_Centers	11
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	8.61
logP	8.7052
PSA	115.67
MR	207.298
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.13926
PM7_Total_Energy_ev	-8543.11359
PM7_Electronic_Energy_ev	-123707.83804
PM7_Dipole_Debye	3.73801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.585
PM7_LUMO_Energy_ev	0.297
PM7_COSMO_Area_square_ang	605.18
PM7_COSMO_Volue_cubic_ang	969.16
PM7_Electron_Affinity_ev	-0.297
PM7_Ionization_Energy_ev	9.585
PM7_Energy_Gap_ev	9.882
PM7_Global_Hardness_ev	4.941
PM7_Global_Softness_ev	0.20238818053025703
PM7_Chemical_Potential_ev	-4.644
PM7_Electronigativity_ev	4.644
PM7_Back_Donation_Energy_ev	-1.23525
PM7_Electrophilicity_ev	2.182426229508197
OPENEYE_Name	10-(4-aza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl)decyl (1~{R},2~{S},5~{R},8~{R},9~{R},10~{R},11~{R},13~{S},14~{S},15~{R},18~{S})-11-hydroxy-15-isopropenyl-8-(2-methoxy-2-oxo-ethyl)-1,2,6,6,9-pentamethyl-7-oxapentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icosane-18-carboxylate
SMILES	c1[n-][n+](cn1)CCCCCCCCCCOC(=O)C23CCC(C2C4CC(C5C(C4(CC3)C)(CCC6C5(C(OC6(C)C)CC(=O)OC)C)C)O)C(=C)C
Canonical_SMILES	COC(=O)C[C@H]1OC([C@H]2[C@@]1(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]([C@]1(CC2)C)(C)CC[C@@]1([C@H]3[C@@H](CC1)C(=C)C)C(=O)OCCCCCCCCCCn1[nH]cnc1)(C)C
InChI	1/C43H69N3O6/c1-29(2)30-17-20-43(38(49)51-24-16-14-12-10-9-11-13-15-23-46-28-44-27-45-46)22-21-40(5)31(36(30)43)25-32(47)37-41(40,6)19-18-33-39(3,4)52-34(42(33,37)7)26-35(48)50-8/h27-28,30-34,36-37,47H,1,9-26H2,2-8H3
InChI_3D	1S/C43H70N3O6/c1-29(2)30-17-20-43(38(49)51-24-16-14-12-10-9-11-13-15-23-46-28-44-27-45-46)22-21-40(5)31(36(30)43)25-32(47)37-41(40,6)19-18-33-39(3,4)52-34(42(33,37)7)26-35(48)50-8/h27-28,30-34,36-37,47H,1,9-26H2,2-8H3,(H,44,45)/t30-,31-,32+,33-,34+,36-,37+,40+,41-,42+,43-/m0/s1
AuxInfo	1/0/N:3,26,30,31,27,28,29,32,34,35,36,37,38,39,40,41,7,8,11,9,12,10,42,43,13,33,1,2,4,14,16,19,15,20,6,17,18,5,25,22,23,24,21,45,44,46,50,48,47,52,51,49/E:(3,4)/CRV:46.5/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;;;s7;;s8;s10;;s4s7;s8;s13;s14s16;;s13s18;;s5s9s10s17;s12s16;s11s18s22;s15s18s20;s15;s4;s22;s23;s24;s25;s25;;s6s20;;s34;s34;s35;s36;s37;s38;s39;s40;s41;s1;d1s2;d2s42s44;d5;d6;s20s25;s19;s5s43;s6s32;s1;s2;s3;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s50;/rC:;-1.308,.9518,0;-3.1474,16.115,0;-2.3392,16.704,0;.3477,13.0439,0;3.2829,21.8735,0;-1.2381,15.1279,0;4.4917,16.7447,0;-.5679,14.3858,0;1.2592,14.3886,0;3.6836,16.1556,0;2.0673,14.9776,0;.9411,17.3717,0;-.7394,15.9947,0;4.3857,17.739,0;1.0471,16.3773,0;.239,15.7883,0;2.6634,17.5553,0;1.7492,17.9607,0;3.5745,19.139,0;.3451,14.7939,0;1.9613,15.972,0;2.7694,16.561,0;3.4715,18.1444,0;5.0536,18.4832,0;-2.4453,17.6984,0;1.8553,16.9663,0;3.5775,17.15,0;4.9857,19.0217,0;6.2266,17.1845,0;6.4679,19.514,0;3.9849,23.4569,0;3.3889,20.8792,0;-.5083,6.5426,0;-.5099,7.5426,0;-.5068,5.5426,0;-.5114,8.5426,0;-.5053,4.5426,0;-.5129,9.5426,0;-.5038,3.5426,0;-.5145,10.5426,0;-.5022,2.5426,0;-.516,11.5426,0;.3118,.9518,0;-1.0015,0,0;-.5007,1.5426,0;1.2145,12.5452,0;2.3687,22.2789,0;4.5523,19.3484,0;2.3071,18.7906,0;-.5175,12.5426,0;4.091,22.4626,0;.2934,-.4049,0;-1.7836,1.1061,0;-3.6044,16.3177,0;-3.0943,15.6178,0;-1.6431,15.4212,0;-1.5721,14.7558,0;4.7116,16.2956,0;4.9721,16.8832,0;-.9719,14.0913,0;-.3172,13.9531,0;.9803,13.9736,0;1.6194,14.0418,0;3.4046,15.7407,0;4.0438,15.8089,0;2.2872,14.5285,0;2.5478,15.1161,0;.7212,17.8207,0;.4607,17.2331,0;-.5857,16.4705,0;4.8614,17.5852,0;1.1002,15.8801,0;.1343,16.2772,0;2.6103,18.0525,0;1.389,18.3075,0;3.0745,19.1383,0;-2.9425,17.6454,0;-1.9481,17.7514,0;-2.4983,18.1956,0;2.3524,17.0193,0;1.3581,16.9133,0;1.8022,17.4635,0;3.872,16.7459,0;3.283,17.5541,0;3.9816,17.4445,0;5.2364,18.589,0;4.735,19.4543,0;5.4183,19.2723,0;5.8556,16.8493,0;6.5977,17.5196,0;6.5617,16.8134,0;6.7624,19.1099,0;6.8719,19.8085,0;6.1733,19.918,0;4.4821,23.5099,0;3.4877,23.4039,0;3.9319,23.9541,0;2.8917,20.8261,0;3.8861,20.9322,0;-1.0083,6.5418,0;-.0083,6.5434,0;-.0099,7.5434,0;-1.0099,7.5418,0;-.0068,5.5434,0;-1.0068,5.5418,0;-.0114,8.5434,0;-1.0114,8.5418,0;-.0053,4.5434,0;-1.0053,4.5418,0;-.0129,9.5434,0;-1.0129,9.5418,0;-.0038,3.5434,0;-1.0038,3.5418,0;-.0145,10.5434,0;-1.0145,10.5418,0;-.0022,2.5434,0;-1.0022,2.5418,0;-.016,11.5434,0;-1.016,11.5418,0;2.0873,19.2396,0;
Duplicates	CHEMBL5195970_s0_t0;CHEMBL5195970_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195970_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195970_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195970_s0_t0.sdf