CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196223_p0 (2538984)

Formula C₃₉H₃₃NO₇

MW 627.69

InChIKey DNIYZSYANLBEQL-ZGQWZVPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 47

Number_Rings 7

Number_Bonds 86

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.73

logP 7.2506

PSA 109.44

MR 184.519

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.59973

PM7_Total_Energy_ev -7487.18446

PM7_Electronic_Energy_ev -78036.92147

PM7_Dipole_Debye 3.80581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -1.199

PM7_COSMO_Area_square_ang 594.52

PM7_COSMO_Volue_cubic_ang 744.55

PM7_Electron_Affinity_ev 1.199

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 7.702

PM7_Global_Hardness_ev 3.851

PM7_Global_Softness_ev 0.25967281225655675

PM7_Chemical_Potential_ev -5.05

PM7_Electronigativity_ev 5.05

PM7_Back_Donation_Energy_ev -0.96275

PM7_Electrophilicity_ev 3.311152947286419

OPENEYE_Name (1~{R},2~{S},4~{R})-4-hydroxy-1-[[4-[(2-methyl-3-phenyl-phenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]pyrrolidine-2-carboxylic acid

SMILES c1ccc(cc1)c2cccc(c2C)COc3ccc(c(c3)Oc4c5ccc6ccccc6c5oc(=O)c4)CN7CC(CC7C(=O)O)O

Canonical_SMILES O[C@@H]1C[C@H](N(C1)Cc1ccc(cc1Oc1cc(=O)oc2c1ccc1c2cccc1)OCc1cccc(c1C)c1ccccc1)C(=O)O

InChI 1/C39H33NO7/c1-24-28(11-7-13-31(24)25-8-3-2-4-9-25)23-45-30-16-14-27(21-40-22-29(41)18-34(40)39(43)44)35(19-30)46-36-20-37(42)47-38-32-12-6-5-10-26(32)15-17-33(36)38/h2-17,19-20,29,34,41H,18,21-23H2,1H3,(H,43,44)/f/h43H

InChI_3D 1S/C39H33NO7/c1-24-28(11-7-13-31(24)25-8-3-2-4-9-25)23-45-30-16-14-27(21-40-22-29(41)18-34(40)39(43)44)35(19-30)46-36-20-37(42)47-38-32-12-6-5-10-26(32)15-17-33(36)38/h2-17,19-20,29,34,41H,18,21-23H2,1H3,(H,43,44)/t29-,34+/m1/s1

AuxInfo 1/1/N:37,1,4,5,2,3,6,10,11,7,14,8,12,15,9,16,13,33,17,29,38,34,39,25,20,18,24,23,36,27,21,19,22,35,28,30,31,26,32,40,45,41,42,44,47,46,43/E:(3,4)(8,9)(43,44)/F:37,1,4,5,2,3,6,10,11,7,14,8,12,15,9,16,13,33,17,29,38,34,39,25,20,18,24,23,36,27,21,19,22,35,28,30,31,26,32,40,45,41,44,42,47,46,43/E:(3,4)(8,9)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;;s4;d5;d6;d9;s6;;d15;;d7s9;d8s18;d10s11;s12s20;s13;d14;s15;d21s23;s19d22;s16d17;s17d24;;s22d29;s29;;;;s32s33;s33s34;s25;s24;s23;s34s35s38;d31;d32;s26s31;s32;s36;s28s30;s27s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s33;s33;s34;s34;s35;s36;s37;s37;s37;s38;s38;s39;s39;s44;s45;/rC:-2.1834,12.7923,0;8.1197,2.1767,0;8.1194,3.1891,0;-1.3101,12.3051,0;-3.045,12.2846,0;-2.9932,7.5219,0;7.2422,1.6675,0;7.2418,3.6922,0;5.4954,1.6652,0;-1.2982,11.3,0;-3.0331,11.2795,0;-3.005,8.5219,0;4.6228,2.1709,0;-2.1242,7.0271,0;-.375,4.0413,0;-.3766,5.0413,0;1.3585,5.049,0;6.3703,2.1763,0;6.37,3.1886,0;-2.1597,10.7821,0;-2.139,9.0322,0;4.6197,3.1822,0;-1.2581,7.5374,0;.4977,3.5426,0;-1.2611,8.5426,0;5.4891,3.6878,0;.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;-.3996,9.0502,0;.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;.4798,6.5477,0;-2.1894,13.2923,0;8.553,1.9272,0;8.552,3.4398,0;-.8805,12.5609,0;-3.4806,12.5301,0;-3.424,7.2681,0;7.2416,1.1675,0;7.241,4.1922,0;5.4962,1.1652,0;-.8616,11.0564,0;-3.4639,11.0256,0;-3.4406,8.7674,0;4.1899,1.9206,0;-2.1205,6.5271,0;-.8073,3.79,0;-.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;-.6534,9.481,0;-.1458,8.6195,0;.0312,9.3041,0;-.0007,2.5418,0;.9993,2.5434,0;-.1417,7.477,0;-.6366,6.6081,0;-2.4677,-.9566,0;2.8664,-.8424,0;

Duplicates CHEMBL5196223_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196223_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196223_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196223_p0.sdf

Formula	C₃₉H₃₃NO₇
MW	627.69
InChIKey	DNIYZSYANLBEQL-ZGQWZVPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	47
Number_Rings	7
Number_Bonds	86
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.73
logP	7.2506
PSA	109.44
MR	184.519
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.59973
PM7_Total_Energy_ev	-7487.18446
PM7_Electronic_Energy_ev	-78036.92147
PM7_Dipole_Debye	3.80581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-1.199
PM7_COSMO_Area_square_ang	594.52
PM7_COSMO_Volue_cubic_ang	744.55
PM7_Electron_Affinity_ev	1.199
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	7.702
PM7_Global_Hardness_ev	3.851
PM7_Global_Softness_ev	0.25967281225655675
PM7_Chemical_Potential_ev	-5.05
PM7_Electronigativity_ev	5.05
PM7_Back_Donation_Energy_ev	-0.96275
PM7_Electrophilicity_ev	3.311152947286419
OPENEYE_Name	(1~{R},2~{S},4~{R})-4-hydroxy-1-[[4-[(2-methyl-3-phenyl-phenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILES	c1ccc(cc1)c2cccc(c2C)COc3ccc(c(c3)Oc4c5ccc6ccccc6c5oc(=O)c4)CN7CC(CC7C(=O)O)O
Canonical_SMILES	O[C@@H]1C[C@H](N(C1)Cc1ccc(cc1Oc1cc(=O)oc2c1ccc1c2cccc1)OCc1cccc(c1C)c1ccccc1)C(=O)O
InChI	1/C39H33NO7/c1-24-28(11-7-13-31(24)25-8-3-2-4-9-25)23-45-30-16-14-27(21-40-22-29(41)18-34(40)39(43)44)35(19-30)46-36-20-37(42)47-38-32-12-6-5-10-26(32)15-17-33(36)38/h2-17,19-20,29,34,41H,18,21-23H2,1H3,(H,43,44)/f/h43H
InChI_3D	1S/C39H33NO7/c1-24-28(11-7-13-31(24)25-8-3-2-4-9-25)23-45-30-16-14-27(21-40-22-29(41)18-34(40)39(43)44)35(19-30)46-36-20-37(42)47-38-32-12-6-5-10-26(32)15-17-33(36)38/h2-17,19-20,29,34,41H,18,21-23H2,1H3,(H,43,44)/t29-,34+/m1/s1
AuxInfo	1/1/N:37,1,4,5,2,3,6,10,11,7,14,8,12,15,9,16,13,33,17,29,38,34,39,25,20,18,24,23,36,27,21,19,22,35,28,30,31,26,32,40,45,41,42,44,47,46,43/E:(3,4)(8,9)(43,44)/F:37,1,4,5,2,3,6,10,11,7,14,8,12,15,9,16,13,33,17,29,38,34,39,25,20,18,24,23,36,27,21,19,22,35,28,30,31,26,32,40,45,41,44,42,47,46,43/E:(3,4)(8,9)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;;s4;d5;d6;d9;s6;;d15;;d7s9;d8s18;d10s11;s12s20;s13;d14;s15;d21s23;s19d22;s16d17;s17d24;;s22d29;s29;;;;s32s33;s33s34;s25;s24;s23;s34s35s38;d31;d32;s26s31;s32;s36;s28s30;s27s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s33;s33;s34;s34;s35;s36;s37;s37;s37;s38;s38;s39;s39;s44;s45;/rC:-2.1834,12.7923,0;8.1197,2.1767,0;8.1194,3.1891,0;-1.3101,12.3051,0;-3.045,12.2846,0;-2.9932,7.5219,0;7.2422,1.6675,0;7.2418,3.6922,0;5.4954,1.6652,0;-1.2982,11.3,0;-3.0331,11.2795,0;-3.005,8.5219,0;4.6228,2.1709,0;-2.1242,7.0271,0;-.375,4.0413,0;-.3766,5.0413,0;1.3585,5.049,0;6.3703,2.1763,0;6.37,3.1886,0;-2.1597,10.7821,0;-2.139,9.0322,0;4.6197,3.1822,0;-1.2581,7.5374,0;.4977,3.5426,0;-1.2611,8.5426,0;5.4891,3.6878,0;.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;-.3996,9.0502,0;.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;.4798,6.5477,0;-2.1894,13.2923,0;8.553,1.9272,0;8.552,3.4398,0;-.8805,12.5609,0;-3.4806,12.5301,0;-3.424,7.2681,0;7.2416,1.1675,0;7.241,4.1922,0;5.4962,1.1652,0;-.8616,11.0564,0;-3.4639,11.0256,0;-3.4406,8.7674,0;4.1899,1.9206,0;-2.1205,6.5271,0;-.8073,3.79,0;-.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;-.6534,9.481,0;-.1458,8.6195,0;.0312,9.3041,0;-.0007,2.5418,0;.9993,2.5434,0;-.1417,7.477,0;-.6366,6.6081,0;-2.4677,-.9566,0;2.8664,-.8424,0;
Duplicates	CHEMBL5196223_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196223_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196223_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196223_p0.sdf