CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103846_s0 (3960)

Formula C₃₆H₃₉NO₁₂

MW 677.7

InChIKey YJIVLRXOOMLMDC-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 13

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 6.16

logP 5.5606

PSA 146.31

MR 175.23

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -384.48436

PM7_Total_Energy_ev -8675.36414

PM7_Electronic_Energy_ev -100798.93803

PM7_Dipole_Debye 6.31949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 561.43

PM7_COSMO_Volue_cubic_ang 810.66

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -5.0225

PM7_Electronigativity_ev 5.0225

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 3.1630728840125393

OPENEYE_Name ethyl (2~{S})-2-[[(2~{R})-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]-2-furyl]oxycarbonylamino]-3-methyl-butanoate

SMILES c1cc2c(cc1C3=C(C(OC3=O)(c4ccc(cc4)OC)OC(=O)NC(C(=O)OCC)C(C)C)Cc5cc(c(c(c5)OC)OC)OC)OCO2

Canonical_SMILES CCOC(=O)[C@H](C(C)C)NC(=O)O[C@]1(OC(=O)C(=C1Cc1cc(OC)c(c(c1)OC)OC)c1ccc2c(c1)OCO2)c1ccc(cc1)OC

InChI 1/C36H39NO12/c1-8-45-34(39)31(20(2)3)37-35(40)49-36(23-10-12-24(41-4)13-11-23)25(15-21-16-28(42-5)32(44-7)29(17-21)43-6)30(33(38)48-36)22-9-14-26-27(18-22)47-19-46-26/h9-14,16-18,20,31H,8,15,19H2,1-7H3,(H,37,40)/f/h37H

InChI_3D 1S/C36H39NO12/c1-8-45-34(39)31(20(2)3)37-35(40)49-36(23-10-12-24(41-4)13-11-23)25(15-21-16-28(42-5)32(44-7)29(17-21)43-6)30(33(38)48-36)22-9-14-26-27(18-22)47-19-46-26/h9-14,16-18,20,31H,8,15,19H2,1-7H3,(H,37,40)/t31-,36+/m0/s1

AuxInfo 1/1/N:26,27,28,29,30,31,32,34,1,2,3,5,6,4,33,8,9,7,24,36,12,10,11,15,20,13,14,16,17,19,35,18,21,22,23,25,37,38,39,40,44,45,46,47,48,41,42,43,49/E:(2,3)(5,6)(10,11)(12,13)(16,17)(28,29)(42,43)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d7;s2d3;d8s9;s4;s7d13;s5d6;s8;d9;d16s17;s10;d19;s19;;;;s11s20;;;;;;;;s12s20;s26;s22;s27s28s35;s23s35;d21;d22;d23;s13s24;s14s24;s21s25;s15s29;s16s30;s17s31;s18s32;s22s34;s23s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s24;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;s36;s37;/rC:;-3.6702,-2.5323,0;-2.9627,-4.1165,0;.868,.5079,0;-4.588,-2.9422,0;-3.8805,-4.5264,0;.868,-1.5037,0;.8666,-5.3183,0;2.0259,-4.0275,0;0,-1.0058,0;-2.8622,-3.1215,0;1.0761,-4.3405,0;1.736,0,0;1.736,-1.0071,0;-4.6978,-3.9413,0;1.6145,-5.99,0;2.7738,-4.6991,0;2.5719,-5.6838,0;-.8653,-1.507,0;-.9699,-2.503,0;-1.7799,-1.1028,0;-1.6857,-7.4841,0;-2.073,-5.1215,0;3.2858,-.5036,0;-1.9491,-2.7137,0;-.4031,-9.7981,0;-3.8422,-6.8929,0;-3.7656,-8.305,0;-6.4206,-3.7623,0;.2963,-8.0086,0;5.1818,-4.8172,0;3.1092,-7.3304,0;-.2259,-3.1712,0;-1.1474,-9.1304,0;-2.43,-6.8163,0;-3.0978,-7.5607,0;-1.7623,-6.0719,0;-1.9875,-.1246,0;-.7352,-7.1733,0;-3.0516,-4.9153,0;2.6938,.311,0;2.6938,-1.3184,0;-2.4518,-1.844,0;-5.6109,-4.3491,0;1.2478,-7.7011,0;4.4358,-4.1513,0;3.3159,-6.3519,0;-1.8918,-8.4626,0;-1.4053,-4.3771,0;-.4337,.2487,0;-3.6178,-2.0351,0;-2.5574,-4.4093,0;.868,1.0079,0;-4.992,-2.6476,0;-3.9307,-5.0239,0;.8677,-2.0037,0;.3911,-5.4728,0;2.1285,-3.5381,0;3.6573,-.169,0;3.6574,-.8382,0;-.7369,-10.1703,0;-.0692,-9.426,0;-.0309,-10.132,0;-3.5083,-6.5207,0;-4.1761,-7.2651,0;-4.2144,-6.559,0;-4.1378,-7.9712,0;-3.3934,-8.6389,0;-4.0995,-8.6772,0;-6.1271,-3.3574,0;-6.714,-4.1671,0;-6.8254,-3.4689,0;.1425,-7.5328,0;.45,-8.4844,0;-.1795,-8.1623,0;4.8488,-5.1902,0;5.5148,-4.4443,0;5.5548,-5.1502,0;2.62,-7.227,0;3.5985,-7.4337,0;3.0059,-7.8196,0;.1082,-2.7992,0;-.56,-3.5432,0;-.8135,-8.7582,0;-1.4813,-9.5026,0;-2.8022,-6.4824,0;-2.7256,-7.8946,0;-1.273,-6.175,0;

Duplicates CHEMBL103846_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103846_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103846_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103846_s0.sdf

Formula	C₃₆H₃₉NO₁₂
MW	677.7
InChIKey	YJIVLRXOOMLMDC-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	13
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	6.16
logP	5.5606
PSA	146.31
MR	175.23
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-384.48436
PM7_Total_Energy_ev	-8675.36414
PM7_Electronic_Energy_ev	-100798.93803
PM7_Dipole_Debye	6.31949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	561.43
PM7_COSMO_Volue_cubic_ang	810.66
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-5.0225
PM7_Electronigativity_ev	5.0225
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	3.1630728840125393
OPENEYE_Name	ethyl (2~{S})-2-[[(2~{R})-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]-2-furyl]oxycarbonylamino]-3-methyl-butanoate
SMILES	c1cc2c(cc1C3=C(C(OC3=O)(c4ccc(cc4)OC)OC(=O)NC(C(=O)OCC)C(C)C)Cc5cc(c(c(c5)OC)OC)OC)OCO2
Canonical_SMILES	CCOC(=O)[C@H](C(C)C)NC(=O)O[C@]1(OC(=O)C(=C1Cc1cc(OC)c(c(c1)OC)OC)c1ccc2c(c1)OCO2)c1ccc(cc1)OC
InChI	1/C36H39NO12/c1-8-45-34(39)31(20(2)3)37-35(40)49-36(23-10-12-24(41-4)13-11-23)25(15-21-16-28(42-5)32(44-7)29(17-21)43-6)30(33(38)48-36)22-9-14-26-27(18-22)47-19-46-26/h9-14,16-18,20,31H,8,15,19H2,1-7H3,(H,37,40)/f/h37H
InChI_3D	1S/C36H39NO12/c1-8-45-34(39)31(20(2)3)37-35(40)49-36(23-10-12-24(41-4)13-11-23)25(15-21-16-28(42-5)32(44-7)29(17-21)43-6)30(33(38)48-36)22-9-14-26-27(18-22)47-19-46-26/h9-14,16-18,20,31H,8,15,19H2,1-7H3,(H,37,40)/t31-,36+/m0/s1
AuxInfo	1/1/N:26,27,28,29,30,31,32,34,1,2,3,5,6,4,33,8,9,7,24,36,12,10,11,15,20,13,14,16,17,19,35,18,21,22,23,25,37,38,39,40,44,45,46,47,48,41,42,43,49/E:(2,3)(5,6)(10,11)(12,13)(16,17)(28,29)(42,43)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d7;s2d3;d8s9;s4;s7d13;s5d6;s8;d9;d16s17;s10;d19;s19;;;;s11s20;;;;;;;;s12s20;s26;s22;s27s28s35;s23s35;d21;d22;d23;s13s24;s14s24;s21s25;s15s29;s16s30;s17s31;s18s32;s22s34;s23s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s24;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;s36;s37;/rC:;-3.6702,-2.5323,0;-2.9627,-4.1165,0;.868,.5079,0;-4.588,-2.9422,0;-3.8805,-4.5264,0;.868,-1.5037,0;.8666,-5.3183,0;2.0259,-4.0275,0;0,-1.0058,0;-2.8622,-3.1215,0;1.0761,-4.3405,0;1.736,0,0;1.736,-1.0071,0;-4.6978,-3.9413,0;1.6145,-5.99,0;2.7738,-4.6991,0;2.5719,-5.6838,0;-.8653,-1.507,0;-.9699,-2.503,0;-1.7799,-1.1028,0;-1.6857,-7.4841,0;-2.073,-5.1215,0;3.2858,-.5036,0;-1.9491,-2.7137,0;-.4031,-9.7981,0;-3.8422,-6.8929,0;-3.7656,-8.305,0;-6.4206,-3.7623,0;.2963,-8.0086,0;5.1818,-4.8172,0;3.1092,-7.3304,0;-.2259,-3.1712,0;-1.1474,-9.1304,0;-2.43,-6.8163,0;-3.0978,-7.5607,0;-1.7623,-6.0719,0;-1.9875,-.1246,0;-.7352,-7.1733,0;-3.0516,-4.9153,0;2.6938,.311,0;2.6938,-1.3184,0;-2.4518,-1.844,0;-5.6109,-4.3491,0;1.2478,-7.7011,0;4.4358,-4.1513,0;3.3159,-6.3519,0;-1.8918,-8.4626,0;-1.4053,-4.3771,0;-.4337,.2487,0;-3.6178,-2.0351,0;-2.5574,-4.4093,0;.868,1.0079,0;-4.992,-2.6476,0;-3.9307,-5.0239,0;.8677,-2.0037,0;.3911,-5.4728,0;2.1285,-3.5381,0;3.6573,-.169,0;3.6574,-.8382,0;-.7369,-10.1703,0;-.0692,-9.426,0;-.0309,-10.132,0;-3.5083,-6.5207,0;-4.1761,-7.2651,0;-4.2144,-6.559,0;-4.1378,-7.9712,0;-3.3934,-8.6389,0;-4.0995,-8.6772,0;-6.1271,-3.3574,0;-6.714,-4.1671,0;-6.8254,-3.4689,0;.1425,-7.5328,0;.45,-8.4844,0;-.1795,-8.1623,0;4.8488,-5.1902,0;5.5148,-4.4443,0;5.5548,-5.1502,0;2.62,-7.227,0;3.5985,-7.4337,0;3.0059,-7.8196,0;.1082,-2.7992,0;-.56,-3.5432,0;-.8135,-8.7582,0;-1.4813,-9.5026,0;-2.8022,-6.4824,0;-2.7256,-7.8946,0;-1.273,-6.175,0;
Duplicates	CHEMBL103846_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103846_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103846_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103846_s0.sdf