CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101587_s0 (1687)

Formula C₃₀H₃₀N₂O₆

MW 514.58

InChIKey SBPQWNOPLSRSMS-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.91

logP 5.1032

PSA 100

MR 142.062

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.75958

PM7_Total_Energy_ev -6231.73104

PM7_Electronic_Energy_ev -61941.97375

PM7_Dipole_Debye 4.19421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.381

PM7_LUMO_Energy_ev -0.38

PM7_COSMO_Area_square_ang 504.51

PM7_COSMO_Volue_cubic_ang 622.23

PM7_Electron_Affinity_ev 0.38

PM7_Ionization_Energy_ev 8.381

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -4.3805

PM7_Electronigativity_ev 4.3805

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 2.398297744031996

OPENEYE_Name (2~{S})-3-[(3,4-dimethoxyphenyl)methoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-propanoic acid

SMILES c1ccc(cc1)C(c2ccccc2)(C(C(=O)O)Oc3nc(cc(n3)C)C)OCc4ccc(c(c4)OC)OC

Canonical_SMILES COc1ccc(cc1OC)COC([C@@H](C(=O)O)Oc1nc(C)cc(n1)C)(c1ccccc1)c1ccccc1

InChI 1/C30H30N2O6/c1-20-17-21(2)32-29(31-20)38-27(28(33)34)30(23-11-7-5-8-12-23,24-13-9-6-10-14-24)37-19-22-15-16-25(35-3)26(18-22)36-4/h5-18,27H,19H2,1-4H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H30N2O6/c1-20-17-21(2)32-29(31-20)38-27(28(33)34)30(23-11-7-5-8-12-23,24-13-9-6-10-14-24)37-19-22-15-16-25(35-3)26(18-22)36-4/h5-18,27H,19H2,1-4H3,(H,33,34)/t27-/m1/s1

AuxInfo 1/1/N:24,25,26,27,1,2,3,4,5,6,7,8,9,10,11,12,14,13,28,20,21,17,15,16,18,19,29,23,22,30,31,32,33,34,35,36,38,37/E:(1,2)(5,6)(7,8,9,10)(11,12,13,14)(20,21)(23,24)(31,32)(33,34)/F:24,25,26,27,1,2,3,4,5,6,7,8,9,10,11,12,14,13,28,20,21,17,15,16,18,19,29,23,22,30,31,32,34,33,35,36,38,37/E:(1,2)(5,6)(7,8,9,10)(11,12,13,14)(20,21)(23,24)(31,32)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d7s8;d9s10;s11d13;s12;s13d18;d14;s14;;;s20;s21;;;s17;s23;s15s16s29;s20d22;d21s22;d23;s23;s18s26;s19s27;s22s29;s28s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s34;/rC:7.3655,2.4888,0;3.616,6.2601,0;6.8705,3.3578,0;6.8655,1.6228,0;2.7471,5.7651,0;4.4821,5.7601,0;5.8654,3.3607,0;5.8603,1.6257,0;2.7442,4.7599,0;4.4792,4.7549,0;2.7297,-.9991,0;2.7225,-1.9991,0;4.4648,-1.0067,0;;5.3551,2.4946,0;3.6102,4.2497,0;3.5965,-.5003,0;3.5908,-2.5054,0;4.4664,-2.0118,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.6052,2.5055,0;-.8675,1.5026,0;.8674,-1.4976,0;4.4459,-4.0117,0;6.1984,-2.0193,0;3.5994,.4997,0;2.6052,2.5026,0;3.6052,2.4997,0;.8674,1.5126,0;1.7348,0,0;1.1027,1.6409,0;1.1077,3.3729,0;3.5835,-3.5054,0;5.3302,-2.5156,0;2.6023,1.5026,0;3.6023,1.4997,0;7.8655,2.4874,0;3.6175,6.7601,0;7.1224,3.7897,0;7.1149,1.1894,0;2.3152,6.017,0;4.9155,6.0095,0;5.6179,3.7951,0;5.6104,1.1927,0;2.3097,4.5124,0;4.9122,4.5049,0;2.2978,-.7472,0;2.288,-2.2465,0;4.8982,-.7573,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;4.699,-3.5805,0;4.1927,-4.4429,0;4.877,-4.2649,0;5.9503,-1.5852,0;6.6325,-1.7712,0;6.4465,-2.4534,0;4.0994,.4983,0;3.0994,.5012,0;2.6066,3.0026,0;.6077,3.3744,0;

Duplicates CHEMBL101587_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101587_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101587_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101587_s0.sdf

Formula	C₃₀H₃₀N₂O₆
MW	514.58
InChIKey	SBPQWNOPLSRSMS-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.91
logP	5.1032
PSA	100
MR	142.062
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.75958
PM7_Total_Energy_ev	-6231.73104
PM7_Electronic_Energy_ev	-61941.97375
PM7_Dipole_Debye	4.19421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.381
PM7_LUMO_Energy_ev	-0.38
PM7_COSMO_Area_square_ang	504.51
PM7_COSMO_Volue_cubic_ang	622.23
PM7_Electron_Affinity_ev	0.38
PM7_Ionization_Energy_ev	8.381
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-4.3805
PM7_Electronigativity_ev	4.3805
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	2.398297744031996
OPENEYE_Name	(2~{S})-3-[(3,4-dimethoxyphenyl)methoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-propanoic acid
SMILES	c1ccc(cc1)C(c2ccccc2)(C(C(=O)O)Oc3nc(cc(n3)C)C)OCc4ccc(c(c4)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)COC([C@@H](C(=O)O)Oc1nc(C)cc(n1)C)(c1ccccc1)c1ccccc1
InChI	1/C30H30N2O6/c1-20-17-21(2)32-29(31-20)38-27(28(33)34)30(23-11-7-5-8-12-23,24-13-9-6-10-14-24)37-19-22-15-16-25(35-3)26(18-22)36-4/h5-18,27H,19H2,1-4H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H30N2O6/c1-20-17-21(2)32-29(31-20)38-27(28(33)34)30(23-11-7-5-8-12-23,24-13-9-6-10-14-24)37-19-22-15-16-25(35-3)26(18-22)36-4/h5-18,27H,19H2,1-4H3,(H,33,34)/t27-/m1/s1
AuxInfo	1/1/N:24,25,26,27,1,2,3,4,5,6,7,8,9,10,11,12,14,13,28,20,21,17,15,16,18,19,29,23,22,30,31,32,33,34,35,36,38,37/E:(1,2)(5,6)(7,8,9,10)(11,12,13,14)(20,21)(23,24)(31,32)(33,34)/F:24,25,26,27,1,2,3,4,5,6,7,8,9,10,11,12,14,13,28,20,21,17,15,16,18,19,29,23,22,30,31,32,34,33,35,36,38,37/E:(1,2)(5,6)(7,8,9,10)(11,12,13,14)(20,21)(23,24)(31,32)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d7s8;d9s10;s11d13;s12;s13d18;d14;s14;;;s20;s21;;;s17;s23;s15s16s29;s20d22;d21s22;d23;s23;s18s26;s19s27;s22s29;s28s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s34;/rC:7.3655,2.4888,0;3.616,6.2601,0;6.8705,3.3578,0;6.8655,1.6228,0;2.7471,5.7651,0;4.4821,5.7601,0;5.8654,3.3607,0;5.8603,1.6257,0;2.7442,4.7599,0;4.4792,4.7549,0;2.7297,-.9991,0;2.7225,-1.9991,0;4.4648,-1.0067,0;;5.3551,2.4946,0;3.6102,4.2497,0;3.5965,-.5003,0;3.5908,-2.5054,0;4.4664,-2.0118,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.6052,2.5055,0;-.8675,1.5026,0;.8674,-1.4976,0;4.4459,-4.0117,0;6.1984,-2.0193,0;3.5994,.4997,0;2.6052,2.5026,0;3.6052,2.4997,0;.8674,1.5126,0;1.7348,0,0;1.1027,1.6409,0;1.1077,3.3729,0;3.5835,-3.5054,0;5.3302,-2.5156,0;2.6023,1.5026,0;3.6023,1.4997,0;7.8655,2.4874,0;3.6175,6.7601,0;7.1224,3.7897,0;7.1149,1.1894,0;2.3152,6.017,0;4.9155,6.0095,0;5.6179,3.7951,0;5.6104,1.1927,0;2.3097,4.5124,0;4.9122,4.5049,0;2.2978,-.7472,0;2.288,-2.2465,0;4.8982,-.7573,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;4.699,-3.5805,0;4.1927,-4.4429,0;4.877,-4.2649,0;5.9503,-1.5852,0;6.6325,-1.7712,0;6.4465,-2.4534,0;4.0994,.4983,0;3.0994,.5012,0;2.6066,3.0026,0;.6077,3.3744,0;
Duplicates	CHEMBL101587_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101587_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101587_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101587_s0.sdf