CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196535_p0 (2539335)

Formula C₂₈H₂₅NO₇

MW 487.51

InChIKey RIHUNSGLSNGMLM-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 10

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 0

XLogP3 0

XLogP 0.53

logP 4.122

PSA 109.44

MR 136.611

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.927

PM7_Total_Energy_ev -6028.20089

PM7_Electronic_Energy_ev -55050.5763

PM7_Dipole_Debye 3.77865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev -1.021

PM7_COSMO_Area_square_ang 462.63

PM7_COSMO_Volue_cubic_ang 563.81

PM7_Electron_Affinity_ev 1.021

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 8.24

PM7_Global_Hardness_ev 4.12

PM7_Global_Softness_ev 0.24271844660194175

PM7_Chemical_Potential_ev -5.141

PM7_Electronigativity_ev 5.141

PM7_Back_Donation_Energy_ev -1.03

PM7_Electrophilicity_ev 3.2075098300970875

OPENEYE_Name (1~{R},2~{S},4~{R})-1-[[4-benzyloxy-2-(2-oxochromen-4-yl)oxy-phenyl]methyl]-4-hydroxy-pyrrolidine-2-carboxylic acid

SMILES c1ccc(cc1)COc2ccc(c(c2)Oc3c4ccccc4oc(=O)c3)CN5CC(CC5C(=O)O)O

Canonical_SMILES O[C@@H]1C[C@H](N(C1)Cc1ccc(cc1Oc1cc(=O)oc2c1cccc2)OCc1ccccc1)C(=O)O

InChI 1/C28H25NO7/c30-20-12-23(28(32)33)29(16-20)15-19-10-11-21(34-17-18-6-2-1-3-7-18)13-25(19)35-26-14-27(31)36-24-9-5-4-8-22(24)26/h1-11,13-14,20,23,30H,12,15-17H2,(H,32,33)/f/h32H

InChI_3D 1S/C28H25NO7/c30-20-12-23(28(32)33)29(16-20)15-19-10-11-21(34-17-18-6-2-1-3-7-18)13-25(19)35-26-14-27(31)36-24-9-5-4-8-22(24)26/h1-11,13-14,20,23,30H,12,15-17H2,(H,32,33)/t20-,23+/m1/s1

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,10,9,11,23,12,19,27,24,28,14,15,26,17,13,25,16,18,20,21,22,29,34,30,31,33,36,35,32/E:(2,3)(6,7)(32,33)/F:1,3,4,2,5,7,8,6,10,9,11,23,12,19,27,24,28,14,15,26,17,13,25,16,18,20,21,22,29,34,30,33,31,36,35,32/E:(2,3)(6,7)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d9;;d6;d7s8;s9;d10s13;s11d12;s12d15;;s13d19;s19;;;;s22s23;s23s24;s15;s14;s24s25s27;d21;d22;s16s21;s22;s26;s18s20;s17s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s23;s23;s24;s24;s25;s26;s27;s27;s28;s28;s33;s34;/rC:-3.0051,8.5323,0;5.4927,1.6803,0;-2.1435,9.0399,0;-3.0021,7.5322,0;6.3628,2.1846,0;4.6267,2.1816,0;-1.27,8.5425,0;-2.1286,7.0348,0;-.375,4.0413,0;6.3671,3.1904,0;-.3766,5.0413,0;1.3585,5.049,0;4.6211,3.1816,0;-1.2581,7.5374,0;.4977,3.5426,0;5.4915,3.6878,0;.4857,5.5477,0;1.3689,4.0439,0;3.7463,4.6859,0;3.7522,3.6796,0;4.6169,5.192,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;.4993,2.5426,0;-.3892,7.0426,0;.5008,1.5426,0;4.6128,6.192,0;-2.7143,.8292,0;5.4934,4.6919,0;-2.0108,-.7535,0;2.7127,-.3666,0;2.8884,3.1757,0;.4798,6.5477,0;-3.4396,8.7797,0;5.4929,1.1803,0;-2.1472,9.5399,0;-3.434,7.2803,0;6.7955,1.9341,0;4.1943,1.9306,0;-.8393,8.7963,0;-2.1271,6.5348,0;-.8073,3.79,0;6.7998,3.441,0;-.8107,5.2894,0;1.7896,5.3022,0;3.3122,4.934,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;.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 CHEMBL5196535_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196535_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196535_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196535_p0.sdf

Formula	C₂₈H₂₅NO₇
MW	487.51
InChIKey	RIHUNSGLSNGMLM-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	10
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	0
XLogP3	0
XLogP	0.53
logP	4.122
PSA	109.44
MR	136.611
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.927
PM7_Total_Energy_ev	-6028.20089
PM7_Electronic_Energy_ev	-55050.5763
PM7_Dipole_Debye	3.77865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	-1.021
PM7_COSMO_Area_square_ang	462.63
PM7_COSMO_Volue_cubic_ang	563.81
PM7_Electron_Affinity_ev	1.021
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	8.24
PM7_Global_Hardness_ev	4.12
PM7_Global_Softness_ev	0.24271844660194175
PM7_Chemical_Potential_ev	-5.141
PM7_Electronigativity_ev	5.141
PM7_Back_Donation_Energy_ev	-1.03
PM7_Electrophilicity_ev	3.2075098300970875
OPENEYE_Name	(1~{R},2~{S},4~{R})-1-[[4-benzyloxy-2-(2-oxochromen-4-yl)oxy-phenyl]methyl]-4-hydroxy-pyrrolidine-2-carboxylic acid
SMILES	c1ccc(cc1)COc2ccc(c(c2)Oc3c4ccccc4oc(=O)c3)CN5CC(CC5C(=O)O)O
Canonical_SMILES	O[C@@H]1C[C@H](N(C1)Cc1ccc(cc1Oc1cc(=O)oc2c1cccc2)OCc1ccccc1)C(=O)O
InChI	1/C28H25NO7/c30-20-12-23(28(32)33)29(16-20)15-19-10-11-21(34-17-18-6-2-1-3-7-18)13-25(19)35-26-14-27(31)36-24-9-5-4-8-22(24)26/h1-11,13-14,20,23,30H,12,15-17H2,(H,32,33)/f/h32H
InChI_3D	1S/C28H25NO7/c30-20-12-23(28(32)33)29(16-20)15-19-10-11-21(34-17-18-6-2-1-3-7-18)13-25(19)35-26-14-27(31)36-24-9-5-4-8-22(24)26/h1-11,13-14,20,23,30H,12,15-17H2,(H,32,33)/t20-,23+/m1/s1
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,10,9,11,23,12,19,27,24,28,14,15,26,17,13,25,16,18,20,21,22,29,34,30,31,33,36,35,32/E:(2,3)(6,7)(32,33)/F:1,3,4,2,5,7,8,6,10,9,11,23,12,19,27,24,28,14,15,26,17,13,25,16,18,20,21,22,29,34,30,33,31,36,35,32/E:(2,3)(6,7)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d9;;d6;d7s8;s9;d10s13;s11d12;s12d15;;s13d19;s19;;;;s22s23;s23s24;s15;s14;s24s25s27;d21;d22;s16s21;s22;s26;s18s20;s17s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s23;s23;s24;s24;s25;s26;s27;s27;s28;s28;s33;s34;/rC:-3.0051,8.5323,0;5.4927,1.6803,0;-2.1435,9.0399,0;-3.0021,7.5322,0;6.3628,2.1846,0;4.6267,2.1816,0;-1.27,8.5425,0;-2.1286,7.0348,0;-.375,4.0413,0;6.3671,3.1904,0;-.3766,5.0413,0;1.3585,5.049,0;4.6211,3.1816,0;-1.2581,7.5374,0;.4977,3.5426,0;5.4915,3.6878,0;.4857,5.5477,0;1.3689,4.0439,0;3.7463,4.6859,0;3.7522,3.6796,0;4.6169,5.192,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;.4993,2.5426,0;-.3892,7.0426,0;.5008,1.5426,0;4.6128,6.192,0;-2.7143,.8292,0;5.4934,4.6919,0;-2.0108,-.7535,0;2.7127,-.3666,0;2.8884,3.1757,0;.4798,6.5477,0;-3.4396,8.7797,0;5.4929,1.1803,0;-2.1472,9.5399,0;-3.434,7.2803,0;6.7955,1.9341,0;4.1943,1.9306,0;-.8393,8.7963,0;-2.1271,6.5348,0;-.8073,3.79,0;6.7998,3.441,0;-.8107,5.2894,0;1.7896,5.3022,0;3.3122,4.934,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;.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	CHEMBL5196535_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196535_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196535_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196535_p0.sdf