CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191612 (2533949)

Formula C₃₃H₃₇NO₁₄

MW 671.65

InChIKey FKFAOLKOTFSOAU-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 15

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 1.64

logP 1.3324

PSA 203.14

MR 168.635

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -444.33666

PM7_Total_Energy_ev -8869.5285

PM7_Electronic_Energy_ev -86760.82087

PM7_Dipole_Debye 5.29624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -0.332

PM7_COSMO_Area_square_ang 635.67

PM7_COSMO_Volue_cubic_ang 757.17

PM7_Electron_Affinity_ev 0.332

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 8.202

PM7_Global_Hardness_ev 4.101

PM7_Global_Softness_ev 0.24384296513045597

PM7_Chemical_Potential_ev -4.433

PM7_Electronigativity_ev 4.433

PM7_Back_Donation_Energy_ev -1.02525

PM7_Electrophilicity_ev 2.39593867349427

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[4-[[5-[(2~{R},3~{R})-3-(hydroxymethyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]-2-methoxy-phenoxy]methyl]phenoxy]tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(cc1C2C(C(=O)N2c3cc(c(c(c3)OC)OC)OC)CO)OCc4ccc(cc4)OC5C(C(C(C(O5)C(=O)O)O)O)O)OC

Canonical_SMILES OC[C@@H]1C(=O)N([C@H]1c1ccc(c(c1)OCc1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)OC)c1cc(OC)c(c(c1)OC)OC

InChI 1/C33H37NO14/c1-42-21-10-7-17(25-20(14-35)31(39)34(25)18-12-23(43-2)29(45-4)24(13-18)44-3)11-22(21)46-15-16-5-8-19(9-6-16)47-33-28(38)26(36)27(37)30(48-33)32(40)41/h5-13,20,25-28,30,33,35-38H,14-15H2,1-4H3,(H,40,41)/f/h40H

InChI_3D 1S/C33H37NO14/c1-42-21-10-7-17(25-20(14-35)31(39)34(25)18-12-23(43-2)29(45-4)24(13-18)44-3)11-22(21)46-15-16-5-8-19(9-6-16)47-33-28(38)26(36)27(37)30(48-33)32(40)41/h5-13,20,25-28,30,33,35-38H,14-15H2,1-4H3,(H,40,41)/t20-,25-,26-,27-,28+,30-,33+/m0/s1

AuxInfo 1/1/N:28,29,30,31,2,3,1,5,6,4,7,8,9,33,32,11,10,12,13,22,14,15,16,17,21,25,24,26,18,23,19,20,27,34,42,40,39,41,35,36,38,44,45,46,47,48,43,37/E:(2,3)(5,6)(8,9)(12,13)(23,24)(40,41)(43,44)/F:28,29,30,31,2,3,1,5,6,4,7,8,9,33,32,11,10,12,13,22,14,15,16,17,21,25,24,26,18,23,19,20,27,34,42,40,39,41,35,38,36,44,45,46,47,48,43,37/E:(2,3)(5,6)(8,9)(12,13)(23,24)(43,44)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d7;s2d3;d8s9;s5d6;s4;s7d14;s8;d9;d16s17;;;s10;s19s21;s20;s23;s24;s25;s26;;;;;s11;s22;s12s19s21;d19;d20;s23s27;s20;s24;s25;s26;s33;s13s27;s14s28;s16s29;s17s30;s18s31;s15s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s38;s39;s40;s41;s42;/rC:1.8537,-2.2608,0;.0996,-6.2571,0;-1.6354,-6.2507,0;1.853,-3.2608,0;.0959,-7.2623,0;-1.6391,-7.2559,0;.1186,-2.2545,0;1.459,2.6648,0;2.6796,1.4317,0;.991,-1.7551,0;-.7661,-5.7564,0;1.7157,1.6983,0;-.7735,-7.7668,0;.9806,-3.7602,0;.109,-3.2596,0;2.1734,3.372,0;3.394,2.1389,0;3.1445,3.1126,0;.0051,.9999,0;-1.1978,-11.1565,0;.9999,-.0051,0;;-.2137,-10.9787,0;.7763,-11.153,0;1.4166,-10.3848,0;1.0771,-9.4442,0;.0871,-9.27,0;1.8456,-5.2608,0;.9513,4.5993,0;5.0705,2.5737,0;3.6013,4.7833,0;-.7625,-4.7564,0;-1,.0051,0;1.005,.9948,0;-.6984,1.7106,0;-1.8438,-10.3932,0;-.5633,-10.0363,0;-1.5358,-12.0976,0;2.2937,-12.0246,0;2.9328,-9.5109,0;1.0777,-8.4442,0;-2,.0102,0;-.7771,-8.7668,0;.9799,-4.7602,0;1.9167,4.3384,0;4.3578,1.8723,0;3.8552,3.8161,0;-.7588,-3.7564,0;2.2877,-2.0123,0;.5331,-6.008,0;-2.0672,-5.9985,0;2.2854,-3.5117,0;.5287,-7.5126,0;-2.0738,-7.5031,0;-.3127,-2.0016,0;.9765,2.796,0;2.8058,.9479,0;1.4999,-.0077,0;-.0026,-.5,0;-.2126,-11.4787,0;.6058,-11.623,0;1.7385,-10.7675,0;1.5696,-9.3582,0;.2589,-8.8004,0;1.5953,-5.6936,0;2.0959,-4.828,0;2.2784,-5.5111,0;.8208,4.1167,0;.4686,4.7298,0;1.0817,5.082,0;5.4212,2.2173,0;4.7199,2.9301,0;5.4269,2.9244,0;3.1177,4.6564,0;4.0849,4.9103,0;3.4744,5.2669,0;-1.2625,-4.7546,0;-.2625,-4.7582,0;-1.0025,-.4949,0;-.9974,.5051,0;-2.0279,-12.1865,0;2.2949,-12.5246,0;3.3656,-9.7612,0;1.5109,-8.1945,0;-2.2522,-.4215,0;

Duplicates CHEMBL5191612

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191612.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191612.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191612.sdf

Formula	C₃₃H₃₇NO₁₄
MW	671.65
InChIKey	FKFAOLKOTFSOAU-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	15
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	1.64
logP	1.3324
PSA	203.14
MR	168.635
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-444.33666
PM7_Total_Energy_ev	-8869.5285
PM7_Electronic_Energy_ev	-86760.82087
PM7_Dipole_Debye	5.29624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-0.332
PM7_COSMO_Area_square_ang	635.67
PM7_COSMO_Volue_cubic_ang	757.17
PM7_Electron_Affinity_ev	0.332
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	8.202
PM7_Global_Hardness_ev	4.101
PM7_Global_Softness_ev	0.24384296513045597
PM7_Chemical_Potential_ev	-4.433
PM7_Electronigativity_ev	4.433
PM7_Back_Donation_Energy_ev	-1.02525
PM7_Electrophilicity_ev	2.39593867349427
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[4-[[5-[(2~{R},3~{R})-3-(hydroxymethyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]-2-methoxy-phenoxy]methyl]phenoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1C2C(C(=O)N2c3cc(c(c(c3)OC)OC)OC)CO)OCc4ccc(cc4)OC5C(C(C(C(O5)C(=O)O)O)O)O)OC
Canonical_SMILES	OC[C@@H]1C(=O)N([C@H]1c1ccc(c(c1)OCc1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)OC)c1cc(OC)c(c(c1)OC)OC
InChI	1/C33H37NO14/c1-42-21-10-7-17(25-20(14-35)31(39)34(25)18-12-23(43-2)29(45-4)24(13-18)44-3)11-22(21)46-15-16-5-8-19(9-6-16)47-33-28(38)26(36)27(37)30(48-33)32(40)41/h5-13,20,25-28,30,33,35-38H,14-15H2,1-4H3,(H,40,41)/f/h40H
InChI_3D	1S/C33H37NO14/c1-42-21-10-7-17(25-20(14-35)31(39)34(25)18-12-23(43-2)29(45-4)24(13-18)44-3)11-22(21)46-15-16-5-8-19(9-6-16)47-33-28(38)26(36)27(37)30(48-33)32(40)41/h5-13,20,25-28,30,33,35-38H,14-15H2,1-4H3,(H,40,41)/t20-,25-,26-,27-,28+,30-,33+/m0/s1
AuxInfo	1/1/N:28,29,30,31,2,3,1,5,6,4,7,8,9,33,32,11,10,12,13,22,14,15,16,17,21,25,24,26,18,23,19,20,27,34,42,40,39,41,35,36,38,44,45,46,47,48,43,37/E:(2,3)(5,6)(8,9)(12,13)(23,24)(40,41)(43,44)/F:28,29,30,31,2,3,1,5,6,4,7,8,9,33,32,11,10,12,13,22,14,15,16,17,21,25,24,26,18,23,19,20,27,34,42,40,39,41,35,38,36,44,45,46,47,48,43,37/E:(2,3)(5,6)(8,9)(12,13)(23,24)(43,44)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d7;s2d3;d8s9;s5d6;s4;s7d14;s8;d9;d16s17;;;s10;s19s21;s20;s23;s24;s25;s26;;;;;s11;s22;s12s19s21;d19;d20;s23s27;s20;s24;s25;s26;s33;s13s27;s14s28;s16s29;s17s30;s18s31;s15s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s38;s39;s40;s41;s42;/rC:1.8537,-2.2608,0;.0996,-6.2571,0;-1.6354,-6.2507,0;1.853,-3.2608,0;.0959,-7.2623,0;-1.6391,-7.2559,0;.1186,-2.2545,0;1.459,2.6648,0;2.6796,1.4317,0;.991,-1.7551,0;-.7661,-5.7564,0;1.7157,1.6983,0;-.7735,-7.7668,0;.9806,-3.7602,0;.109,-3.2596,0;2.1734,3.372,0;3.394,2.1389,0;3.1445,3.1126,0;.0051,.9999,0;-1.1978,-11.1565,0;.9999,-.0051,0;;-.2137,-10.9787,0;.7763,-11.153,0;1.4166,-10.3848,0;1.0771,-9.4442,0;.0871,-9.27,0;1.8456,-5.2608,0;.9513,4.5993,0;5.0705,2.5737,0;3.6013,4.7833,0;-.7625,-4.7564,0;-1,.0051,0;1.005,.9948,0;-.6984,1.7106,0;-1.8438,-10.3932,0;-.5633,-10.0363,0;-1.5358,-12.0976,0;2.2937,-12.0246,0;2.9328,-9.5109,0;1.0777,-8.4442,0;-2,.0102,0;-.7771,-8.7668,0;.9799,-4.7602,0;1.9167,4.3384,0;4.3578,1.8723,0;3.8552,3.8161,0;-.7588,-3.7564,0;2.2877,-2.0123,0;.5331,-6.008,0;-2.0672,-5.9985,0;2.2854,-3.5117,0;.5287,-7.5126,0;-2.0738,-7.5031,0;-.3127,-2.0016,0;.9765,2.796,0;2.8058,.9479,0;1.4999,-.0077,0;-.0026,-.5,0;-.2126,-11.4787,0;.6058,-11.623,0;1.7385,-10.7675,0;1.5696,-9.3582,0;.2589,-8.8004,0;1.5953,-5.6936,0;2.0959,-4.828,0;2.2784,-5.5111,0;.8208,4.1167,0;.4686,4.7298,0;1.0817,5.082,0;5.4212,2.2173,0;4.7199,2.9301,0;5.4269,2.9244,0;3.1177,4.6564,0;4.0849,4.9103,0;3.4744,5.2669,0;-1.2625,-4.7546,0;-.2625,-4.7582,0;-1.0025,-.4949,0;-.9974,.5051,0;-2.0279,-12.1865,0;2.2949,-12.5246,0;3.3656,-9.7612,0;1.5109,-8.1945,0;-2.2522,-.4215,0;
Duplicates	CHEMBL5191612
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191612.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191612.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191612.sdf