CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100576 (601)

Formula C₄₄H₅₇NO₇

MW 711.94

InChIKey UTXGIWDCYSGHCX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 52

Number_Rings 7

Number_Bonds 115

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.88

logP 7.6811

PSA 113.37

MR 208.095

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.66396

PM7_Total_Energy_ev -8426.91409

PM7_Electronic_Energy_ev -106266.6989

PM7_Dipole_Debye 1.38302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev -0.738

PM7_COSMO_Area_square_ang 653.53

PM7_COSMO_Volue_cubic_ang 888.33

PM7_Electron_Affinity_ev 0.738

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 7.965

PM7_Global_Hardness_ev 3.9825

PM7_Global_Softness_ev 0.25109855618330196

PM7_Chemical_Potential_ev -4.7205

PM7_Electronigativity_ev 4.7205

PM7_Back_Donation_Energy_ev -0.995625

PM7_Electrophilicity_ev 2.7976296610169493

OPENEYE_Name methyl (2~{E},4~{E})-5-[(9~{R},10~{S},14~{R},17~{S},18~{S},21~{S},22~{S},23~{R},26~{S})-10,21-dihydroxy-14-isopropenyl-6,6,8,8,17,18,22-heptamethyl-16,28-dioxo-7-oxa-15-azaheptacyclo[13.13.1.0^{3,11}.0^{4,9}.0^{12,29}.0^{17,26}.0^{18,23}]nonacosa-1(29),2,4,11-tetraen-22-yl]-2-methyl-penta-2,4-dienoate

SMILES c1c2c(c3c4c1C(=O)CC5CCC6C(C(CCC6(C5(C(=O)N4C(C3)C(=C)C)C)C)O)(C=CC=C(C(=O)OC)C)C)C(C7C2=CC(OC7(C)C)(C)C)O

Canonical_SMILES COC(=O)/C(=C/C=C/[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@H]1[C@]2(C)C(=O)N2[C@H](Cc3c2c(C(=O)C1)cc1c3[C@@H](O)[C@H]2C1=CC(OC2(C)C)(C)C)C(=C)C)C)/C

InChI 1/C44H57NO7/c1-23(2)30-21-28-34-26(29-22-40(4,5)52-41(6,7)35(29)37(34)48)20-27-31(46)19-25-14-15-32-42(8,17-12-13-24(3)38(49)51-11)33(47)16-18-43(32,9)44(25,10)39(50)45(30)36(27)28/h12-13,17,20,22,25,30,32-33,35,37,47-48H,1,14-16,18-19,21H2,2-11H3

InChI_3D 1S/C44H57NO7/c1-23(2)30-21-28-34-26(29-22-40(4,5)52-41(6,7)35(29)37(34)48)20-27-31(46)19-25-14-15-32-42(8,17-12-13-24(3)38(49)51-11)33(47)16-18-43(32,9)44(25,10)39(50)45(30)36(27)28/h12-13,17,20,22,25,30,32-33,35,37,47-48H,1,14-16,18-19,21H2,2-11H3/b17-12+,24-13+/t25-,30+,32-,33-,35+,37+,42-,43-,44+/m0/s1

AuxInfo 1/0/N:11,36,35,37,38,42,43,40,41,39,44,12,13,20,21,22,14,23,19,1,18,7,16,15,27,2,3,5,8,26,9,28,29,4,25,6,24,17,10,30,34,32,33,31,45,46,51,50,48,47,52,49/E:(4,5)(6,7)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s2d7;s3;;;;s12;w12;w13;d11;s15;s5;s9;;s20;;s22;s4;s8s24;s16s18;s19s20;s21;s22;s7;s10s27;s14s28s29;s23s28s31;s25;s15;s16;s30;s30;s31;s32;s33;s34;s34;;s6s10s26;d9;d10;d17;s30s34;s24;s29;s17s44;s1;s7;s11;s11;s12;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;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;s43;s43;s44;s44;s44;s50;s51;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1,1.7321,0;1.5,.866,0;-2.2872,.4862,0;-1.4781,1.0739,0;1.2588,-.9659,0;3.332,.6248,0;2.07,3.7965,0;8.5013,-1.1629,0;9.441,-1.5049,0;7.7352,-1.8057,0;10.207,-.8621,0;2.7771,3.0894,0;11.1467,-1.2041,0;1.5847,2.4818,0;2.1248,-1.4659,0;3.5908,-2.0731,0;4.5908,-2.0731,0;6.0908,.5249,0;5.0908,.5249,0;-.6691,2.4752,0;-1.5827,2.0685,0;2.5183,2.1235,0;3.0908,-1.2071,0;5.0908,-1.2071,0;6.5908,-.3411,0;-3.2007,.8929,0;3.5908,-.3411,0;6.0908,-1.2071,0;4.5908,-.3411,0;-2.4962,2.4752,0;10.0334,.1227,0;3.743,3.3482,0;-3.6241,-.8051,0;-4.9464,1.015,0;2.5993,-.2106,0;5.7869,-2.9305,0;5.5908,-.3411,0;-3.7551,3.6908,0;-1.5176,3.926,0;10.5543,-2.8317,0;2.4659,1.1248,0;.4655,-1.5747,0;4.1253,1.2336,0;11.9128,-.5613,0;-3.3052,1.8874,0;.1399,3.063,0;7.9313,.7838,0;11.3204,-2.1889,0;-.25,-.433,0;-2.2349,-.0111,0;2.1994,4.2795,0;1.587,3.6671,0;8.4145,-.6705,0;9.5278,-1.9973,0;7.8221,-2.2981,0;1.1654,2.7542,0;1.8117,2.9273,0;2.3748,-1.8989,0;1.7713,-1.8195,0;3.6776,-2.5655,0;3.1209,-2.2441,0;5.0606,-2.2441,0;4.5039,-2.5655,0;6.0039,1.0173,0;6.5606,.6959,0;4.6209,.696,0;5.1776,1.0173,0;-.9191,2.9082,0;-1.9872,1.7746,0;3.0121,2.0453,0;3.5908,-1.2071,0;4.5908,-1.2071,0;6.9738,-.6625,0;10.5258,.2095,0;9.9465,.6151,0;9.541,.0359,0;3.8724,2.8653,0;3.6136,3.8312,0;4.226,3.4776,0;-4.1092,-.6842,0;-3.1389,-.9261,0;-3.745,-1.2903,0;-4.9813,.5162,0;-5.4452,1.0498,0;-4.9116,1.5137,0;2.5341,-.7063,0;2.6646,.2852,0;2.1036,-.1453,0;6.2793,-3.0174,0;5.2945,-2.8437,0;5.7001,-3.4229,0;5.5908,.1589,0;5.5908,-.8411,0;6.0908,-.3411,0;-4.1024,3.3312,0;-4.1147,4.0382,0;-3.4077,4.0505,0;-1.9322,4.2056,0;-1.1031,3.6464,0;-1.238,4.3405,0;10.8757,-3.2147,0;10.2329,-2.4487,0;10.1713,-3.1531,0;.0876,3.5602,0;7.8445,1.2762,0;

Duplicates CHEMBL100576

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100576.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100576.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100576.sdf

Formula	C₄₄H₅₇NO₇
MW	711.94
InChIKey	UTXGIWDCYSGHCX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	52
Number_Rings	7
Number_Bonds	115
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.88
logP	7.6811
PSA	113.37
MR	208.095
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.66396
PM7_Total_Energy_ev	-8426.91409
PM7_Electronic_Energy_ev	-106266.6989
PM7_Dipole_Debye	1.38302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	-0.738
PM7_COSMO_Area_square_ang	653.53
PM7_COSMO_Volue_cubic_ang	888.33
PM7_Electron_Affinity_ev	0.738
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	7.965
PM7_Global_Hardness_ev	3.9825
PM7_Global_Softness_ev	0.25109855618330196
PM7_Chemical_Potential_ev	-4.7205
PM7_Electronigativity_ev	4.7205
PM7_Back_Donation_Energy_ev	-0.995625
PM7_Electrophilicity_ev	2.7976296610169493
OPENEYE_Name	methyl (2~{E},4~{E})-5-[(9~{R},10~{S},14~{R},17~{S},18~{S},21~{S},22~{S},23~{R},26~{S})-10,21-dihydroxy-14-isopropenyl-6,6,8,8,17,18,22-heptamethyl-16,28-dioxo-7-oxa-15-azaheptacyclo[13.13.1.0^{3,11}.0^{4,9}.0^{12,29}.0^{17,26}.0^{18,23}]nonacosa-1(29),2,4,11-tetraen-22-yl]-2-methyl-penta-2,4-dienoate
SMILES	c1c2c(c3c4c1C(=O)CC5CCC6C(C(CCC6(C5(C(=O)N4C(C3)C(=C)C)C)C)O)(C=CC=C(C(=O)OC)C)C)C(C7C2=CC(OC7(C)C)(C)C)O
Canonical_SMILES	COC(=O)/C(=C/C=C/[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@H]1[C@]2(C)C(=O)N2[C@H](Cc3c2c(C(=O)C1)cc1c3[C@@H](O)[C@H]2C1=CC(OC2(C)C)(C)C)C(=C)C)C)/C
InChI	1/C44H57NO7/c1-23(2)30-21-28-34-26(29-22-40(4,5)52-41(6,7)35(29)37(34)48)20-27-31(46)19-25-14-15-32-42(8,17-12-13-24(3)38(49)51-11)33(47)16-18-43(32,9)44(25,10)39(50)45(30)36(27)28/h12-13,17,20,22,25,30,32-33,35,37,47-48H,1,14-16,18-19,21H2,2-11H3
InChI_3D	1S/C44H57NO7/c1-23(2)30-21-28-34-26(29-22-40(4,5)52-41(6,7)35(29)37(34)48)20-27-31(46)19-25-14-15-32-42(8,17-12-13-24(3)38(49)51-11)33(47)16-18-43(32,9)44(25,10)39(50)45(30)36(27)28/h12-13,17,20,22,25,30,32-33,35,37,47-48H,1,14-16,18-19,21H2,2-11H3/b17-12+,24-13+/t25-,30+,32-,33-,35+,37+,42-,43-,44+/m0/s1
AuxInfo	1/0/N:11,36,35,37,38,42,43,40,41,39,44,12,13,20,21,22,14,23,19,1,18,7,16,15,27,2,3,5,8,26,9,28,29,4,25,6,24,17,10,30,34,32,33,31,45,46,51,50,48,47,52,49/E:(4,5)(6,7)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s2d7;s3;;;;s12;w12;w13;d11;s15;s5;s9;;s20;;s22;s4;s8s24;s16s18;s19s20;s21;s22;s7;s10s27;s14s28s29;s23s28s31;s25;s15;s16;s30;s30;s31;s32;s33;s34;s34;;s6s10s26;d9;d10;d17;s30s34;s24;s29;s17s44;s1;s7;s11;s11;s12;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;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;s43;s43;s44;s44;s44;s50;s51;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1,1.7321,0;1.5,.866,0;-2.2872,.4862,0;-1.4781,1.0739,0;1.2588,-.9659,0;3.332,.6248,0;2.07,3.7965,0;8.5013,-1.1629,0;9.441,-1.5049,0;7.7352,-1.8057,0;10.207,-.8621,0;2.7771,3.0894,0;11.1467,-1.2041,0;1.5847,2.4818,0;2.1248,-1.4659,0;3.5908,-2.0731,0;4.5908,-2.0731,0;6.0908,.5249,0;5.0908,.5249,0;-.6691,2.4752,0;-1.5827,2.0685,0;2.5183,2.1235,0;3.0908,-1.2071,0;5.0908,-1.2071,0;6.5908,-.3411,0;-3.2007,.8929,0;3.5908,-.3411,0;6.0908,-1.2071,0;4.5908,-.3411,0;-2.4962,2.4752,0;10.0334,.1227,0;3.743,3.3482,0;-3.6241,-.8051,0;-4.9464,1.015,0;2.5993,-.2106,0;5.7869,-2.9305,0;5.5908,-.3411,0;-3.7551,3.6908,0;-1.5176,3.926,0;10.5543,-2.8317,0;2.4659,1.1248,0;.4655,-1.5747,0;4.1253,1.2336,0;11.9128,-.5613,0;-3.3052,1.8874,0;.1399,3.063,0;7.9313,.7838,0;11.3204,-2.1889,0;-.25,-.433,0;-2.2349,-.0111,0;2.1994,4.2795,0;1.587,3.6671,0;8.4145,-.6705,0;9.5278,-1.9973,0;7.8221,-2.2981,0;1.1654,2.7542,0;1.8117,2.9273,0;2.3748,-1.8989,0;1.7713,-1.8195,0;3.6776,-2.5655,0;3.1209,-2.2441,0;5.0606,-2.2441,0;4.5039,-2.5655,0;6.0039,1.0173,0;6.5606,.6959,0;4.6209,.696,0;5.1776,1.0173,0;-.9191,2.9082,0;-1.9872,1.7746,0;3.0121,2.0453,0;3.5908,-1.2071,0;4.5908,-1.2071,0;6.9738,-.6625,0;10.5258,.2095,0;9.9465,.6151,0;9.541,.0359,0;3.8724,2.8653,0;3.6136,3.8312,0;4.226,3.4776,0;-4.1092,-.6842,0;-3.1389,-.9261,0;-3.745,-1.2903,0;-4.9813,.5162,0;-5.4452,1.0498,0;-4.9116,1.5137,0;2.5341,-.7063,0;2.6646,.2852,0;2.1036,-.1453,0;6.2793,-3.0174,0;5.2945,-2.8437,0;5.7001,-3.4229,0;5.5908,.1589,0;5.5908,-.8411,0;6.0908,-.3411,0;-4.1024,3.3312,0;-4.1147,4.0382,0;-3.4077,4.0505,0;-1.9322,4.2056,0;-1.1031,3.6464,0;-1.238,4.3405,0;10.8757,-3.2147,0;10.2329,-2.4487,0;10.1713,-3.1531,0;.0876,3.5602,0;7.8445,1.2762,0;
Duplicates	CHEMBL100576
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100576.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100576.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100576.sdf