CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197740 (2540635)

Formula C₃₁H₃₇NO₁₁

MW 599.63

InChIKey CTPGDEWPMPMBPQ-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.55

logP 2.8568

PSA 166.15

MR 155.075

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -382.06964

PM7_Total_Energy_ev -7740.09193

PM7_Electronic_Energy_ev -77141.10041

PM7_Dipole_Debye 3.10741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev -0.91

PM7_COSMO_Area_square_ang 568.17

PM7_COSMO_Volue_cubic_ang 692.25

PM7_Electron_Affinity_ev 0.91

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 7.915

PM7_Global_Hardness_ev 3.9575

PM7_Global_Softness_ev 0.2526847757422615

PM7_Chemical_Potential_ev -4.8675

PM7_Electronigativity_ev 4.8675

PM7_Back_Donation_Energy_ev -0.989375

PM7_Electrophilicity_ev 2.9933741313960835

OPENEYE_Name (2~{S},3~{S},4~{R},5~{R},6~{S})-~{N}-cyclohexyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-chromen-6-yl]-3,4,5-trihydroxy-tetrahydropyran-2-carboxamide

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3OC)C4C(C(C(C(O4)C(=O)NC5CCCCC5)O)O)O)OC)OC)OC

Canonical_SMILES COc1cc2oc(cc(=O)c2c(c1[C@@H]1O[C@H](C(=O)NC2CCCCC2)[C@H]([C@@H]([C@H]1O)O)O)OC)c1ccc(c(c1)OC)OC

InChI 1/C31H37NO11/c1-38-18-11-10-15(12-20(18)39-2)19-13-17(33)23-22(42-19)14-21(40-3)24(28(23)41-4)29-26(35)25(34)27(36)30(43-29)31(37)32-16-8-6-5-7-9-16/h10-14,16,25-27,29-30,34-36H,5-9H2,1-4H3,(H,32,37)/f/h32H

InChI_3D 1S/C31H37NO11/c1-38-18-11-10-15(12-20(18)39-2)19-13-17(33)23-22(42-19)14-21(40-3)24(28(23)41-4)29-26(35)25(34)27(36)30(43-29)31(37)32-16-8-6-5-7-9-16/h10-14,16,25-27,29-30,34-36H,5-9H2,1-4H3,(H,32,37)/t25-,26-,27+,29+,30+/m1/s1

AuxInfo 1/1/N:28,29,30,31,17,18,19,20,21,1,2,3,13,4,5,24,15,9,14,10,11,8,6,7,27,25,26,12,22,23,16,32,33,39,37,38,34,40,41,42,43,35,36/E:(6,7)(8,9)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;s4d7;d6s7;;s5d13;s6s13;;;s17;s17;s18;s19;s7;s16;s20s21;s22;s23;s25s26;;;;;s16s24;d15;d16;s8s14;s22s23;s25;s26;s27;s9s28;s10s29;s11s30;s12s31;s1;s2;s3;s4;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s37;s38;s39;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-3.7092,-1.5033,0;-5.9363,2.2459,0;-4.95,2.0804,0;-6.5772,1.4783,0;-4.6011,1.1377,0;-6.2283,.5355,0;-1.5143,-.8772,0;-2.8396,-1.997,0;-5.2385,.3605,0;-.8655,-1.645,0;-2.1908,-2.7648,0;-1.2071,-2.5849,0;6.9464,4.0016,0;7.8206,1.4931,0;-.8705,2.5031,0;1.7329,-2.7483,0;-3.7166,-.5034,0;2.5998,-1.5032,0;-4.5716,-2.0097,0;2.6052,1.5109,0;-2.5046,-1.0493,0;.0012,-2.1437,0;-3.7025,-3.6464,0;-1.1994,-4.3349,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;.8671,-2.2478,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-6.3704,2.494,0;-5.7682,2.7168,0;-4.9537,2.5804,0;-4.4582,2.1704,0;-7.0091,1.2263,0;-6.8999,1.8602,0;-4.17,1.3909,0;-4.2762,.7577,0;-6.2276,.0355,0;-6.7204,.447,0;-1.685,-.4073,0;-3.1589,-2.3817,0;-5.4079,-.1099,0;-.5451,-1.2612,0;-2.0173,-3.2337,0;-.7145,-2.6705,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-3.2854,-.2502,0;.002,-2.6437,0;-3.7003,-4.1464,0;-.7653,-4.583,0;

Duplicates CHEMBL5197740

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197740.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197740.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197740.sdf

Formula	C₃₁H₃₇NO₁₁
MW	599.63
InChIKey	CTPGDEWPMPMBPQ-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.55
logP	2.8568
PSA	166.15
MR	155.075
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-382.06964
PM7_Total_Energy_ev	-7740.09193
PM7_Electronic_Energy_ev	-77141.10041
PM7_Dipole_Debye	3.10741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	-0.91
PM7_COSMO_Area_square_ang	568.17
PM7_COSMO_Volue_cubic_ang	692.25
PM7_Electron_Affinity_ev	0.91
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	7.915
PM7_Global_Hardness_ev	3.9575
PM7_Global_Softness_ev	0.2526847757422615
PM7_Chemical_Potential_ev	-4.8675
PM7_Electronigativity_ev	4.8675
PM7_Back_Donation_Energy_ev	-0.989375
PM7_Electrophilicity_ev	2.9933741313960835
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R},6~{S})-~{N}-cyclohexyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-chromen-6-yl]-3,4,5-trihydroxy-tetrahydropyran-2-carboxamide
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3OC)C4C(C(C(C(O4)C(=O)NC5CCCCC5)O)O)O)OC)OC)OC
Canonical_SMILES	COc1cc2oc(cc(=O)c2c(c1[C@@H]1O[C@H](C(=O)NC2CCCCC2)[C@H]([C@@H]([C@H]1O)O)O)OC)c1ccc(c(c1)OC)OC
InChI	1/C31H37NO11/c1-38-18-11-10-15(12-20(18)39-2)19-13-17(33)23-22(42-19)14-21(40-3)24(28(23)41-4)29-26(35)25(34)27(36)30(43-29)31(37)32-16-8-6-5-7-9-16/h10-14,16,25-27,29-30,34-36H,5-9H2,1-4H3,(H,32,37)/f/h32H
InChI_3D	1S/C31H37NO11/c1-38-18-11-10-15(12-20(18)39-2)19-13-17(33)23-22(42-19)14-21(40-3)24(28(23)41-4)29-26(35)25(34)27(36)30(43-29)31(37)32-16-8-6-5-7-9-16/h10-14,16,25-27,29-30,34-36H,5-9H2,1-4H3,(H,32,37)/t25-,26-,27+,29+,30+/m1/s1
AuxInfo	1/1/N:28,29,30,31,17,18,19,20,21,1,2,3,13,4,5,24,15,9,14,10,11,8,6,7,27,25,26,12,22,23,16,32,33,39,37,38,34,40,41,42,43,35,36/E:(6,7)(8,9)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;s4d7;d6s7;;s5d13;s6s13;;;s17;s17;s18;s19;s7;s16;s20s21;s22;s23;s25s26;;;;;s16s24;d15;d16;s8s14;s22s23;s25;s26;s27;s9s28;s10s29;s11s30;s12s31;s1;s2;s3;s4;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s37;s38;s39;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-3.7092,-1.5033,0;-5.9363,2.2459,0;-4.95,2.0804,0;-6.5772,1.4783,0;-4.6011,1.1377,0;-6.2283,.5355,0;-1.5143,-.8772,0;-2.8396,-1.997,0;-5.2385,.3605,0;-.8655,-1.645,0;-2.1908,-2.7648,0;-1.2071,-2.5849,0;6.9464,4.0016,0;7.8206,1.4931,0;-.8705,2.5031,0;1.7329,-2.7483,0;-3.7166,-.5034,0;2.5998,-1.5032,0;-4.5716,-2.0097,0;2.6052,1.5109,0;-2.5046,-1.0493,0;.0012,-2.1437,0;-3.7025,-3.6464,0;-1.1994,-4.3349,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;.8671,-2.2478,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-6.3704,2.494,0;-5.7682,2.7168,0;-4.9537,2.5804,0;-4.4582,2.1704,0;-7.0091,1.2263,0;-6.8999,1.8602,0;-4.17,1.3909,0;-4.2762,.7577,0;-6.2276,.0355,0;-6.7204,.447,0;-1.685,-.4073,0;-3.1589,-2.3817,0;-5.4079,-.1099,0;-.5451,-1.2612,0;-2.0173,-3.2337,0;-.7145,-2.6705,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-3.2854,-.2502,0;.002,-2.6437,0;-3.7003,-4.1464,0;-.7653,-4.583,0;
Duplicates	CHEMBL5197740
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197740.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197740.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197740.sdf