CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196535_p7 (2539336)

Formula C₂₈H₂₅NO₇

MW 487.51

InChIKey RIHUNSGLSNGMLM-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

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 1.24

logP 4.3362

PSA 110.64

MR 137.573

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.10343

PM7_Total_Energy_ev -6027.41394

PM7_Electronic_Energy_ev -54436.50738

PM7_Dipole_Debye 8.51802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.302

PM7_LUMO_Energy_ev -1.15

PM7_COSMO_Area_square_ang 478.23

PM7_COSMO_Volue_cubic_ang 569.12

PM7_Electron_Affinity_ev 1.15

PM7_Ionization_Energy_ev 9.302

PM7_Energy_Gap_ev 8.152

PM7_Global_Hardness_ev 4.076

PM7_Global_Softness_ev 0.24533856722276742

PM7_Chemical_Potential_ev -5.226

PM7_Electronigativity_ev 5.226

PM7_Back_Donation_Energy_ev -1.019

PM7_Electrophilicity_ev 3.350230127576055

OPENEYE_Name (1~{R},2~{S},4~{R})-1-[[4-benzyloxy-2-(2-oxochromen-4-yl)oxy-phenyl]methyl]-4-hydroxy-pyrrolidin-1-ium-2-carboxylate

SMILES c1ccc(cc1)COc2ccc(c(c2)Oc3c4ccccc4oc(=O)c3)C[NH+]5CC(CC5C(=O)[O-])O

Canonical_SMILES O=c1cc(Oc2cc(OCc3ccccc3)ccc2C[N@@H+]2C[C@@H](C[C@H]2C(=O)O)O)c2c(o1)cccc2

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/h29H

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)/p+1/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:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;s29;/rC:-7.2865,4.9426,0;3.6131,5.5437,0;-6.9865,5.8966,0;-6.6146,4.2019,0;3.9216,6.501,0;2.6343,5.3362,0;-6.0047,6.112,0;-5.6328,4.4174,0;-2.3259,3.3682,0;3.2513,7.2508,0;-2.9967,4.1099,0;-1.7131,5.2775,0;1.9605,6.0751,0;-5.3228,5.3735,0;-1.3437,3.5823,0;2.268,7.0339,0;-2.6953,5.0634,0;-1.0324,4.538,0;.3035,6.6067,0;.9816,5.8632,0;.6112,7.5655,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-.673,2.8406,0;-4.3461,5.5878,0;.5008,1.5426,0;-.0614,8.3055,0;-2.7143,.8292,0;1.597,7.781,0;-2.0108,-.7535,0;2.7127,-.3666,0;.6775,4.9106,0;-3.3693,5.8022,0;-7.7749,4.8355,0;3.948,5.1725,0;-7.324,6.2655,0;-6.7667,3.7256,0;4.4108,6.6046,0;2.4811,4.8602,0;-5.8547,6.589,0;-5.2969,4.047,0;-2.4787,2.8921,0;3.4049,7.7267,0;-3.4852,4.0035,0;-1.5625,5.7542,0;-.185,6.5002,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-.3021,3.1759,0;-1.0438,2.5052,0;-4.4532,6.0762,0;-4.2389,5.0995,0;2.8664,-.8424,0;.835,1.9145,0;

Duplicates CHEMBL5196535_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196535_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196535_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196535_p7.sdf

Formula	C₂₈H₂₅NO₇
MW	487.51
InChIKey	RIHUNSGLSNGMLM-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
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	1.24
logP	4.3362
PSA	110.64
MR	137.573
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.10343
PM7_Total_Energy_ev	-6027.41394
PM7_Electronic_Energy_ev	-54436.50738
PM7_Dipole_Debye	8.51802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.302
PM7_LUMO_Energy_ev	-1.15
PM7_COSMO_Area_square_ang	478.23
PM7_COSMO_Volue_cubic_ang	569.12
PM7_Electron_Affinity_ev	1.15
PM7_Ionization_Energy_ev	9.302
PM7_Energy_Gap_ev	8.152
PM7_Global_Hardness_ev	4.076
PM7_Global_Softness_ev	0.24533856722276742
PM7_Chemical_Potential_ev	-5.226
PM7_Electronigativity_ev	5.226
PM7_Back_Donation_Energy_ev	-1.019
PM7_Electrophilicity_ev	3.350230127576055
OPENEYE_Name	(1~{R},2~{S},4~{R})-1-[[4-benzyloxy-2-(2-oxochromen-4-yl)oxy-phenyl]methyl]-4-hydroxy-pyrrolidin-1-ium-2-carboxylate
SMILES	c1ccc(cc1)COc2ccc(c(c2)Oc3c4ccccc4oc(=O)c3)C[NH+]5CC(CC5C(=O)[O-])O
Canonical_SMILES	O=c1cc(Oc2cc(OCc3ccccc3)ccc2C[N@@H+]2C[C@@H](C[C@H]2C(=O)O)O)c2c(o1)cccc2
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/h29H
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)/p+1/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:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;s29;/rC:-7.2865,4.9426,0;3.6131,5.5437,0;-6.9865,5.8966,0;-6.6146,4.2019,0;3.9216,6.501,0;2.6343,5.3362,0;-6.0047,6.112,0;-5.6328,4.4174,0;-2.3259,3.3682,0;3.2513,7.2508,0;-2.9967,4.1099,0;-1.7131,5.2775,0;1.9605,6.0751,0;-5.3228,5.3735,0;-1.3437,3.5823,0;2.268,7.0339,0;-2.6953,5.0634,0;-1.0324,4.538,0;.3035,6.6067,0;.9816,5.8632,0;.6112,7.5655,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-.673,2.8406,0;-4.3461,5.5878,0;.5008,1.5426,0;-.0614,8.3055,0;-2.7143,.8292,0;1.597,7.781,0;-2.0108,-.7535,0;2.7127,-.3666,0;.6775,4.9106,0;-3.3693,5.8022,0;-7.7749,4.8355,0;3.948,5.1725,0;-7.324,6.2655,0;-6.7667,3.7256,0;4.4108,6.6046,0;2.4811,4.8602,0;-5.8547,6.589,0;-5.2969,4.047,0;-2.4787,2.8921,0;3.4049,7.7267,0;-3.4852,4.0035,0;-1.5625,5.7542,0;-.185,6.5002,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-.3021,3.1759,0;-1.0438,2.5052,0;-4.4532,6.0762,0;-4.2389,5.0995,0;2.8664,-.8424,0;.835,1.9145,0;
Duplicates	CHEMBL5196535_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196535_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196535_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196535_p7.sdf