CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195121_p0 (2537793)

Formula C₃₃H₂₉NO₈

MW 567.59

InChIKey YLPXVSUNSWWAAF-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.43

logP 5.2838

PSA 118.67

MR 160.609

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.22008

PM7_Total_Energy_ev -6991.26265

PM7_Electronic_Energy_ev -68059.15981

PM7_Dipole_Debye 1.92787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -1.198

PM7_COSMO_Area_square_ang 536.43

PM7_COSMO_Volue_cubic_ang 660.56

PM7_Electron_Affinity_ev 1.198

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 7.701

PM7_Global_Hardness_ev 3.8505

PM7_Global_Softness_ev 0.2597065316192702

PM7_Chemical_Potential_ev -5.0485

PM7_Electronigativity_ev 5.0485

PM7_Back_Donation_Energy_ev -0.962625

PM7_Electrophilicity_ev 3.3096159265030516

OPENEYE_Name (1~{R},2~{S},4~{R})-4-hydroxy-1-[[4-[(4-methoxyphenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]pyrrolidine-2-carboxylic acid

SMILES c1ccc2c(c1)ccc3c2oc(=O)cc3Oc4cc(ccc4CN5CC(CC5C(=O)O)O)OCc6ccc(cc6)OC

Canonical_SMILES COc1ccc(cc1)COc1ccc(c(c1)Oc1cc(=O)oc2c1ccc1c2cccc1)CN1C[C@@H](C[C@H]1C(=O)O)O

InChI 1/C33H29NO8/c1-39-24-10-6-20(7-11-24)19-40-25-12-8-22(17-34-18-23(35)14-28(34)33(37)38)29(15-25)41-30-16-31(36)42-32-26-5-3-2-4-21(26)9-13-27(30)32/h2-13,15-16,23,28,35H,14,17-19H2,1H3,(H,37,38)/f/h37H

InChI_3D 1S/C33H29NO8/c1-39-24-10-6-20(7-11-24)19-40-25-12-8-22(17-34-18-23(35)14-28(34)33(37)38)29(15-25)41-30-16-31(36)42-32-26-5-3-2-4-21(26)9-13-27(30)32/h2-13,15-16,23,28,35H,14,17-19H2,1H3,(H,37,38)/t23-,28+/m1/s1

AuxInfo 1/1/N:31,1,2,3,4,7,8,9,5,10,11,12,6,27,13,23,32,28,33,17,14,18,30,20,21,15,16,29,22,24,25,19,26,34,39,35,36,38,41,42,40,37/E:(6,7)(10,11)(37,38)/F:31,1,2,3,4,7,8,9,5,10,11,12,6,27,13,23,32,28,33,17,14,18,30,20,21,15,16,29,22,24,25,19,26,34,39,35,38,36,41,42,40,37/E:(6,7)(10,11)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d7;s8;d9;;d3s5;d4s14;s6;s7d8;s9;s15d16;s10d11;s12d13;s13d18;;s16d23;s23;;;;s26s27;s27s28;;s18;s17;s28s29s32;d25;d26;s19s25;s26;s30;s22s24;s20s31;s21s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s33;s33;s38;s39;/rC:8.1197,2.1767,0;8.1194,3.1891,0;7.2422,1.6675,0;7.2418,3.6922,0;5.4954,1.6652,0;4.6228,2.1709,0;-1.2612,8.5374,0;-2.1197,7.0298,0;-.375,4.0413,0;-2.1347,9.0349,0;-2.9932,7.5272,0;-.3766,5.0413,0;1.3585,5.049,0;6.3703,2.1763,0;6.37,3.1886,0;4.6197,3.1822,0;-1.2581,7.5374,0;.4977,3.5426,0;5.4891,3.6878,0;-3.0051,8.5323,0;.4857,5.5477,0;1.3689,4.0439,0;3.7462,4.6845,0;3.7522,3.6796,0;4.6157,5.1899,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-3.88,10.0271,0;.4993,2.5426,0;-.3892,7.0426,0;.5008,1.5426,0;4.6116,6.1899,0;-2.7143,.8292,0;5.491,4.6906,0;-2.0108,-.7535,0;2.7127,-.3666,0;2.8884,3.1757,0;-3.8741,9.0271,0;.4798,6.5477,0;8.553,1.9272,0;8.552,3.4398,0;7.2416,1.1675,0;7.241,4.1922,0;5.4962,1.1652,0;4.1899,1.9206,0;-.8293,8.7894,0;-2.1161,6.5298,0;-.8073,3.79,0;-2.1362,9.5349,0;-3.424,7.2734,0;-.8107,5.2894,0;1.7896,5.3022,0;3.3121,4.9326,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-3.38,10.0301,0;-4.38,10.0241,0;-3.883,10.5271,0;.9993,2.5434,0;-.0007,2.5418,0;-.1417,7.477,0;-.6366,6.6081,0;-2.4677,-.9566,0;2.8664,-.8424,0;

Duplicates CHEMBL5195121_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195121_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195121_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195121_p0.sdf

Formula	C₃₃H₂₉NO₈
MW	567.59
InChIKey	YLPXVSUNSWWAAF-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.43
logP	5.2838
PSA	118.67
MR	160.609
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.22008
PM7_Total_Energy_ev	-6991.26265
PM7_Electronic_Energy_ev	-68059.15981
PM7_Dipole_Debye	1.92787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-1.198
PM7_COSMO_Area_square_ang	536.43
PM7_COSMO_Volue_cubic_ang	660.56
PM7_Electron_Affinity_ev	1.198
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	7.701
PM7_Global_Hardness_ev	3.8505
PM7_Global_Softness_ev	0.2597065316192702
PM7_Chemical_Potential_ev	-5.0485
PM7_Electronigativity_ev	5.0485
PM7_Back_Donation_Energy_ev	-0.962625
PM7_Electrophilicity_ev	3.3096159265030516
OPENEYE_Name	(1~{R},2~{S},4~{R})-4-hydroxy-1-[[4-[(4-methoxyphenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILES	c1ccc2c(c1)ccc3c2oc(=O)cc3Oc4cc(ccc4CN5CC(CC5C(=O)O)O)OCc6ccc(cc6)OC
Canonical_SMILES	COc1ccc(cc1)COc1ccc(c(c1)Oc1cc(=O)oc2c1ccc1c2cccc1)CN1C[C@@H](C[C@H]1C(=O)O)O
InChI	1/C33H29NO8/c1-39-24-10-6-20(7-11-24)19-40-25-12-8-22(17-34-18-23(35)14-28(34)33(37)38)29(15-25)41-30-16-31(36)42-32-26-5-3-2-4-21(26)9-13-27(30)32/h2-13,15-16,23,28,35H,14,17-19H2,1H3,(H,37,38)/f/h37H
InChI_3D	1S/C33H29NO8/c1-39-24-10-6-20(7-11-24)19-40-25-12-8-22(17-34-18-23(35)14-28(34)33(37)38)29(15-25)41-30-16-31(36)42-32-26-5-3-2-4-21(26)9-13-27(30)32/h2-13,15-16,23,28,35H,14,17-19H2,1H3,(H,37,38)/t23-,28+/m1/s1
AuxInfo	1/1/N:31,1,2,3,4,7,8,9,5,10,11,12,6,27,13,23,32,28,33,17,14,18,30,20,21,15,16,29,22,24,25,19,26,34,39,35,36,38,41,42,40,37/E:(6,7)(10,11)(37,38)/F:31,1,2,3,4,7,8,9,5,10,11,12,6,27,13,23,32,28,33,17,14,18,30,20,21,15,16,29,22,24,25,19,26,34,39,35,38,36,41,42,40,37/E:(6,7)(10,11)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d7;s8;d9;;d3s5;d4s14;s6;s7d8;s9;s15d16;s10d11;s12d13;s13d18;;s16d23;s23;;;;s26s27;s27s28;;s18;s17;s28s29s32;d25;d26;s19s25;s26;s30;s22s24;s20s31;s21s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s33;s33;s38;s39;/rC:8.1197,2.1767,0;8.1194,3.1891,0;7.2422,1.6675,0;7.2418,3.6922,0;5.4954,1.6652,0;4.6228,2.1709,0;-1.2612,8.5374,0;-2.1197,7.0298,0;-.375,4.0413,0;-2.1347,9.0349,0;-2.9932,7.5272,0;-.3766,5.0413,0;1.3585,5.049,0;6.3703,2.1763,0;6.37,3.1886,0;4.6197,3.1822,0;-1.2581,7.5374,0;.4977,3.5426,0;5.4891,3.6878,0;-3.0051,8.5323,0;.4857,5.5477,0;1.3689,4.0439,0;3.7462,4.6845,0;3.7522,3.6796,0;4.6157,5.1899,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-3.88,10.0271,0;.4993,2.5426,0;-.3892,7.0426,0;.5008,1.5426,0;4.6116,6.1899,0;-2.7143,.8292,0;5.491,4.6906,0;-2.0108,-.7535,0;2.7127,-.3666,0;2.8884,3.1757,0;-3.8741,9.0271,0;.4798,6.5477,0;8.553,1.9272,0;8.552,3.4398,0;7.2416,1.1675,0;7.241,4.1922,0;5.4962,1.1652,0;4.1899,1.9206,0;-.8293,8.7894,0;-2.1161,6.5298,0;-.8073,3.79,0;-2.1362,9.5349,0;-3.424,7.2734,0;-.8107,5.2894,0;1.7896,5.3022,0;3.3121,4.9326,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-3.38,10.0301,0;-4.38,10.0241,0;-3.883,10.5271,0;.9993,2.5434,0;-.0007,2.5418,0;-.1417,7.477,0;-.6366,6.6081,0;-2.4677,-.9566,0;2.8664,-.8424,0;
Duplicates	CHEMBL5195121_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195121_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195121_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195121_p0.sdf