CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101921 (2069)

Formula C₄₄H₅₇NO₅

MW 679.94

InChIKey GSYZKWDOYZOUJB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 50

Number_Rings 8

Number_Bonds 114

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.2

logP 8.6314

PSA 80.92

MR 202.585

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.31309

PM7_Total_Energy_ev -7835.08219

PM7_Electronic_Energy_ev -96674.74444

PM7_Dipole_Debye 2.98146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.055

PM7_LUMO_Energy_ev -0.468

PM7_COSMO_Area_square_ang 648.59

PM7_COSMO_Volue_cubic_ang 868.91

PM7_Electron_Affinity_ev 0.468

PM7_Ionization_Energy_ev 8.055

PM7_Energy_Gap_ev 7.587

PM7_Global_Hardness_ev 3.7935

PM7_Global_Softness_ev 0.26360880453407143

PM7_Chemical_Potential_ev -4.2615

PM7_Electronigativity_ev 4.2615

PM7_Back_Donation_Energy_ev -0.948375

PM7_Electrophilicity_ev 2.393618327402135

OPENEYE_Name methyl (2~{E},4~{E})-5-[(3~{S},4~{S},7~{S},8~{S},9~{R},12~{S},23~{R},24~{S},28~{R})-7,24-dihydroxy-28-isopropenyl-3,4,8,20,20,22,22-heptamethyl-21-oxa-1-azaoctacyclo[13.13.1.0^{2,14}.0^{3,12}.0^{4,9}.0^{17,25}.0^{18,23}.0^{26,29}]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methyl-penta-2,4-dienoate

SMILES c1c2c3c(n4c2c(c5c1C6=CC(OC(C6C5O)(C)C)(C)C)CC4C(=C)C)C7(C(C3)CCC8C7(CCC(C8(C=CC=C(C(=O)OC)C)C)O)C)C

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)c2n3[C@H](Cc4c3c(c2C1)cc1c4[C@@H](O)[C@H]2C1=CC(OC2(C)C)(C)C)C(=C)C)C)/C

InChI 1/C44H57NO5/c1-23(2)31-21-29-34-26(30-22-40(4,5)50-41(6,7)35(30)37(34)47)20-27-28-19-25-14-15-32-42(8,17-12-13-24(3)39(48)49-11)33(46)16-18-43(32,9)44(25,10)38(28)45(31)36(27)29/h12-13,17,20,22,25,31-33,35,37,46-47H,1,14-16,18-19,21H2,2-11H3

InChI_3D 1S/C44H57NO5/c1-23(2)31-21-29-34-26(30-22-40(4,5)50-41(6,7)35(30)37(34)47)20-27-28-19-25-14-15-32-42(8,17-12-13-24(3)39(48)49-11)33(46)16-18-43(32,9)44(25,10)38(28)45(31)36(27)29/h12-13,17,20,22,25,31-33,35,37,46-47H,1,14-16,18-19,21H2,2-11H3/b17-12+,24-13+/t25-,31+,32-,33-,35+,37+,42-,43-,44+/m0/s1

AuxInfo 1/0/N:11,36,35,38,39,42,43,40,41,37,44,12,13,20,21,22,14,23,18,1,19,9,16,15,27,3,2,4,6,10,26,28,29,5,25,7,24,8,17,31,34,32,33,30,45,49,48,46,50,47/E:(4,5)(6,7)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;s2d6;d4;;s3d9;;;s12;w12;w13;d11;s15;s4;s6;;s20;;s22;s5;s10s24;s16s19;s18s20;s21;s22;s8s27;s9;s14s28s29;s23s28s30;s25;s15;s16;s30;s31;s31;s32;s33;s34;s34;;s7s8s26;d17;s31s34;s24;s29;s17s44;s1;s9;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;s48;s49;/rC:;-.5,.866,0;1,0,0;-1.4781,1.0739,0;1.5,.866,0;1,1.7321,0;0,1.7321,0;-1.5827,2.0685,0;1.5646,-1.7377,0;1.6691,-.7431,0;-1.1473,3.8061,0;-5.7277,6.1181,0;-6.4938,6.7609,0;-5.9014,5.1333,0;-7.4335,6.4189,0;-.1691,4.014,0;-8.1995,7.0617,0;-2.3917,.6672,0;1.309,2.6831,0;-4.0608,1.4103,0;-4.5608,2.2764,0;-3.0608,4.8744,0;-2.5608,4.0084,0;2.4781,.6581,0;2.5827,-.3364,0;.5,3.2709,0;-3.0608,1.4103,0;-4.0608,3.1424,0;-4.0608,4.8744,0;-2.5608,2.2764,0;2.3736,-2.3255,0;-4.5608,4.0084,0;-3.0608,3.1424,0;3.3917,-.9242,0;-7.6071,5.4341,0;.1399,4.9651,0;-3.5608,2.2764,0;3.3522,-3.7763,0;1.1148,-3.5411,0;-5.9014,2.8835,0;-2.0608,3.1424,0;4.1588,.6487,0;5.0739,-1.4066,0;-8.7919,8.6893,0;-.6691,2.4752,0;-9.1392,6.7196,0;3.2872,-1.9187,0;2.5827,1.6526,0;-3.7569,6.5979,0;-8.0259,8.0465,0;-.25,-.433,0;1.1078,-1.941,0;-1.4818,4.1777,0;-1.3018,3.3306,0;-5.2579,6.2891,0;-6.407,7.2533,0;-6.3712,4.9623,0;-2.1417,.2342,0;-2.7962,.3733,0;1.559,3.1161,0;1.7658,2.4797,0;-3.974,.9179,0;-4.5307,1.2393,0;-4.9438,1.955,0;-4.9438,2.5978,0;-3.1476,5.3669,0;-2.591,5.0455,0;-2.1778,4.3298,0;-2.1778,3.687,0;2.9781,.6581,0;2.5304,-.8337,0;.8346,3.6425,0;-2.5636,1.4626,0;-3.8108,3.5754,0;-4.5307,5.0455,0;-8.0995,5.5209,0;-7.1147,5.3472,0;-7.694,4.9417,0;-.3356,5.1196,0;.6154,4.8106,0;.2944,5.4406,0;-3.5608,1.7764,0;-3.5608,2.7764,0;-4.0608,2.2764,0;3.7667,-3.4967,0;2.9377,-4.0559,0;3.6318,-4.1908,0;1.4621,-3.9008,0;.7551,-3.8884,0;.7674,-3.1814,0;-5.58,2.5005,0;-6.2228,3.2666,0;-6.2844,2.5622,0;-2.0608,3.6424,0;-2.0608,2.6424,0;-1.5608,3.1424,0;3.7094,.8679,0;4.378,1.0981,0;4.6082,.4295,0;5.2117,-.9259,0;4.9361,-1.8872,0;5.5545,-1.5444,0;-8.4705,9.0723,0;-9.1133,8.3062,0;-9.1749,9.0107,0;3.0394,1.856,0;-3.2871,6.7689,0;

Duplicates CHEMBL101921

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101921.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101921.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101921.sdf

Formula	C₄₄H₅₇NO₅
MW	679.94
InChIKey	GSYZKWDOYZOUJB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	50
Number_Rings	8
Number_Bonds	114
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.2
logP	8.6314
PSA	80.92
MR	202.585
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.31309
PM7_Total_Energy_ev	-7835.08219
PM7_Electronic_Energy_ev	-96674.74444
PM7_Dipole_Debye	2.98146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.055
PM7_LUMO_Energy_ev	-0.468
PM7_COSMO_Area_square_ang	648.59
PM7_COSMO_Volue_cubic_ang	868.91
PM7_Electron_Affinity_ev	0.468
PM7_Ionization_Energy_ev	8.055
PM7_Energy_Gap_ev	7.587
PM7_Global_Hardness_ev	3.7935
PM7_Global_Softness_ev	0.26360880453407143
PM7_Chemical_Potential_ev	-4.2615
PM7_Electronigativity_ev	4.2615
PM7_Back_Donation_Energy_ev	-0.948375
PM7_Electrophilicity_ev	2.393618327402135
OPENEYE_Name	methyl (2~{E},4~{E})-5-[(3~{S},4~{S},7~{S},8~{S},9~{R},12~{S},23~{R},24~{S},28~{R})-7,24-dihydroxy-28-isopropenyl-3,4,8,20,20,22,22-heptamethyl-21-oxa-1-azaoctacyclo[13.13.1.0^{2,14}.0^{3,12}.0^{4,9}.0^{17,25}.0^{18,23}.0^{26,29}]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methyl-penta-2,4-dienoate
SMILES	c1c2c3c(n4c2c(c5c1C6=CC(OC(C6C5O)(C)C)(C)C)CC4C(=C)C)C7(C(C3)CCC8C7(CCC(C8(C=CC=C(C(=O)OC)C)C)O)C)C
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)c2n3[C@H](Cc4c3c(c2C1)cc1c4[C@@H](O)[C@H]2C1=CC(OC2(C)C)(C)C)C(=C)C)C)/C
InChI	1/C44H57NO5/c1-23(2)31-21-29-34-26(30-22-40(4,5)50-41(6,7)35(30)37(34)47)20-27-28-19-25-14-15-32-42(8,17-12-13-24(3)39(48)49-11)33(46)16-18-43(32,9)44(25,10)38(28)45(31)36(27)29/h12-13,17,20,22,25,31-33,35,37,46-47H,1,14-16,18-19,21H2,2-11H3
InChI_3D	1S/C44H57NO5/c1-23(2)31-21-29-34-26(30-22-40(4,5)50-41(6,7)35(30)37(34)47)20-27-28-19-25-14-15-32-42(8,17-12-13-24(3)39(48)49-11)33(46)16-18-43(32,9)44(25,10)38(28)45(31)36(27)29/h12-13,17,20,22,25,31-33,35,37,46-47H,1,14-16,18-19,21H2,2-11H3/b17-12+,24-13+/t25-,31+,32-,33-,35+,37+,42-,43-,44+/m0/s1
AuxInfo	1/0/N:11,36,35,38,39,42,43,40,41,37,44,12,13,20,21,22,14,23,18,1,19,9,16,15,27,3,2,4,6,10,26,28,29,5,25,7,24,8,17,31,34,32,33,30,45,49,48,46,50,47/E:(4,5)(6,7)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;s2d6;d4;;s3d9;;;s12;w12;w13;d11;s15;s4;s6;;s20;;s22;s5;s10s24;s16s19;s18s20;s21;s22;s8s27;s9;s14s28s29;s23s28s30;s25;s15;s16;s30;s31;s31;s32;s33;s34;s34;;s7s8s26;d17;s31s34;s24;s29;s17s44;s1;s9;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;s48;s49;/rC:;-.5,.866,0;1,0,0;-1.4781,1.0739,0;1.5,.866,0;1,1.7321,0;0,1.7321,0;-1.5827,2.0685,0;1.5646,-1.7377,0;1.6691,-.7431,0;-1.1473,3.8061,0;-5.7277,6.1181,0;-6.4938,6.7609,0;-5.9014,5.1333,0;-7.4335,6.4189,0;-.1691,4.014,0;-8.1995,7.0617,0;-2.3917,.6672,0;1.309,2.6831,0;-4.0608,1.4103,0;-4.5608,2.2764,0;-3.0608,4.8744,0;-2.5608,4.0084,0;2.4781,.6581,0;2.5827,-.3364,0;.5,3.2709,0;-3.0608,1.4103,0;-4.0608,3.1424,0;-4.0608,4.8744,0;-2.5608,2.2764,0;2.3736,-2.3255,0;-4.5608,4.0084,0;-3.0608,3.1424,0;3.3917,-.9242,0;-7.6071,5.4341,0;.1399,4.9651,0;-3.5608,2.2764,0;3.3522,-3.7763,0;1.1148,-3.5411,0;-5.9014,2.8835,0;-2.0608,3.1424,0;4.1588,.6487,0;5.0739,-1.4066,0;-8.7919,8.6893,0;-.6691,2.4752,0;-9.1392,6.7196,0;3.2872,-1.9187,0;2.5827,1.6526,0;-3.7569,6.5979,0;-8.0259,8.0465,0;-.25,-.433,0;1.1078,-1.941,0;-1.4818,4.1777,0;-1.3018,3.3306,0;-5.2579,6.2891,0;-6.407,7.2533,0;-6.3712,4.9623,0;-2.1417,.2342,0;-2.7962,.3733,0;1.559,3.1161,0;1.7658,2.4797,0;-3.974,.9179,0;-4.5307,1.2393,0;-4.9438,1.955,0;-4.9438,2.5978,0;-3.1476,5.3669,0;-2.591,5.0455,0;-2.1778,4.3298,0;-2.1778,3.687,0;2.9781,.6581,0;2.5304,-.8337,0;.8346,3.6425,0;-2.5636,1.4626,0;-3.8108,3.5754,0;-4.5307,5.0455,0;-8.0995,5.5209,0;-7.1147,5.3472,0;-7.694,4.9417,0;-.3356,5.1196,0;.6154,4.8106,0;.2944,5.4406,0;-3.5608,1.7764,0;-3.5608,2.7764,0;-4.0608,2.2764,0;3.7667,-3.4967,0;2.9377,-4.0559,0;3.6318,-4.1908,0;1.4621,-3.9008,0;.7551,-3.8884,0;.7674,-3.1814,0;-5.58,2.5005,0;-6.2228,3.2666,0;-6.2844,2.5622,0;-2.0608,3.6424,0;-2.0608,2.6424,0;-1.5608,3.1424,0;3.7094,.8679,0;4.378,1.0981,0;4.6082,.4295,0;5.2117,-.9259,0;4.9361,-1.8872,0;5.5545,-1.5444,0;-8.4705,9.0723,0;-9.1133,8.3062,0;-9.1749,9.0107,0;3.0394,1.856,0;-3.2871,6.7689,0;
Duplicates	CHEMBL101921
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101921.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101921.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101921.sdf