CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102411 (2562)

Formula C₂₉H₂₃NO₅

MW 465.5

InChIKey UIYNSXMUJGBENK-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 5.4641

PSA 77.88

MR 130.406

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.89354

PM7_Total_Energy_ev -5533.31571

PM7_Electronic_Energy_ev -49963.2477

PM7_Dipole_Debye 3.96116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 456.3

PM7_COSMO_Volue_cubic_ang 541.35

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 8.226

PM7_Global_Hardness_ev 4.113

PM7_Global_Softness_ev 0.24313153415998054

PM7_Chemical_Potential_ev -4.806

PM7_Electronigativity_ev 4.806

PM7_Back_Donation_Energy_ev -1.02825

PM7_Electrophilicity_ev 2.8078818380743984

OPENEYE_Name (5~{S},6~{R},7~{R})-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-phenyl-6,7-dihydro-5~{H}-cyclopenta[b]pyridine-6-carboxylic acid

SMILES c1ccc(cc1)c2ccc3c(n2)C(C(C3c4ccc5c(c4)OCO5)C(=O)O)c6ccc(cc6)OC

Canonical_SMILES COc1ccc(cc1)[C@H]1[C@H](C(=O)O)[C@H](c2c1nc(cc2)c1ccccc1)c1ccc2c(c1)OCO2

InChI 1/C29H23NO5/c1-33-20-10-7-18(8-11-20)26-27(29(31)32)25(19-9-14-23-24(15-19)35-16-34-23)21-12-13-22(30-28(21)26)17-5-3-2-4-6-17/h2-15,25-27H,16H2,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C29H23NO5/c1-33-20-10-7-18(8-11-20)26-27(29(31)32)25(19-9-14-23-24(15-19)35-16-34-23)21-12-13-22(30-28(21)26)17-5-3-2-4-6-17/h2-15,25-27H,16H2,1H3,(H,31,32)/t25-,26-,27+/m0/s1

AuxInfo 1/1/N:29,1,2,3,4,5,7,8,6,11,12,9,13,10,14,25,15,16,17,21,18,22,19,20,26,27,28,23,24,30,31,34,35,32,33/E:(3,4)(5,6)(7,8)(10,11)(31,32)/F:29,1,2,3,4,5,7,8,6,11,12,9,13,10,14,25,15,16,17,21,18,22,19,20,26,27,28,23,24,30,34,31,35,32,33/E:(3,4)(5,6)(7,8)(10,11)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;d7;s8;d9;;d4s5;s7d8;s6d14;s9;s10;s14d19;s11d12;s13s15;d18;;;s17s18;s16s23;s24s26s27;;d22s23;d24;s19s25;s20s25;s24;s21s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s27;s28;s29;s29;s29;s34;/rC:-5.8834,2.0335,0;-5.0175,2.5337,0;-5.8889,1.0334,0;-4.1483,2.0288,0;-5.0197,.5286,0;1.7887,-1.1982,0;-2.2805,2.5283,0;-.6908,3.2234,0;-2.4219,-.9884,0;2.6585,-1.7031,0;-2.6832,3.4494,0;-1.0935,4.1444,0;-3.2854,-.4841,0;.9083,-2.6947,0;-4.145,1.0237,0;-1.2864,2.42,0;.9136,-1.6941,0;-1.5493,-.492,0;2.6445,-2.7087,0;1.7683,-3.2051,0;-2.0918,4.2621,0;-3.2803,.5214,0;-1.5428,.5127,0;1.3081,1.1625,0;2.9703,-4.3053,0;-.596,-.8089,0;-.5853,.8166,0;;-2.1996,6.6706,0;-2.4118,1.0226,0;1.1066,2.142,0;3.3872,-3.3887,0;1.9696,-4.1919,0;2.2571,.8473,0;-2.7928,5.8655,0;-6.3158,2.2846,0;-5.0169,3.0337,0;-6.323,.7852,0;-3.7154,2.279,0;-5.0225,.0286,0;1.7913,-.6982,0;-2.5765,2.1254,0;-.194,3.1671,0;-2.4247,-1.4884,0;3.0936,-1.4566,0;-3.1803,3.5035,0;-.7957,4.5461,0;-3.7197,-.7319,0;.4732,-2.9409,0;3.4446,-4.4636,0;2.8624,-4.7935,0;-.8024,-1.2643,0;-.1507,1.0638,0;.3694,-.337,0;-1.7971,6.374,0;-2.6022,6.9672,0;-1.903,7.0731,0;2.6309,1.1794,0;

Duplicates CHEMBL102411

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102411.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102411.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102411.sdf

Formula	C₂₉H₂₃NO₅
MW	465.5
InChIKey	UIYNSXMUJGBENK-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	5.4641
PSA	77.88
MR	130.406
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.89354
PM7_Total_Energy_ev	-5533.31571
PM7_Electronic_Energy_ev	-49963.2477
PM7_Dipole_Debye	3.96116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	456.3
PM7_COSMO_Volue_cubic_ang	541.35
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	8.226
PM7_Global_Hardness_ev	4.113
PM7_Global_Softness_ev	0.24313153415998054
PM7_Chemical_Potential_ev	-4.806
PM7_Electronigativity_ev	4.806
PM7_Back_Donation_Energy_ev	-1.02825
PM7_Electrophilicity_ev	2.8078818380743984
OPENEYE_Name	(5~{S},6~{R},7~{R})-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-phenyl-6,7-dihydro-5~{H}-cyclopenta[b]pyridine-6-carboxylic acid
SMILES	c1ccc(cc1)c2ccc3c(n2)C(C(C3c4ccc5c(c4)OCO5)C(=O)O)c6ccc(cc6)OC
Canonical_SMILES	COc1ccc(cc1)[C@H]1[C@H](C(=O)O)[C@H](c2c1nc(cc2)c1ccccc1)c1ccc2c(c1)OCO2
InChI	1/C29H23NO5/c1-33-20-10-7-18(8-11-20)26-27(29(31)32)25(19-9-14-23-24(15-19)35-16-34-23)21-12-13-22(30-28(21)26)17-5-3-2-4-6-17/h2-15,25-27H,16H2,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C29H23NO5/c1-33-20-10-7-18(8-11-20)26-27(29(31)32)25(19-9-14-23-24(15-19)35-16-34-23)21-12-13-22(30-28(21)26)17-5-3-2-4-6-17/h2-15,25-27H,16H2,1H3,(H,31,32)/t25-,26-,27+/m0/s1
AuxInfo	1/1/N:29,1,2,3,4,5,7,8,6,11,12,9,13,10,14,25,15,16,17,21,18,22,19,20,26,27,28,23,24,30,31,34,35,32,33/E:(3,4)(5,6)(7,8)(10,11)(31,32)/F:29,1,2,3,4,5,7,8,6,11,12,9,13,10,14,25,15,16,17,21,18,22,19,20,26,27,28,23,24,30,34,31,35,32,33/E:(3,4)(5,6)(7,8)(10,11)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;d7;s8;d9;;d4s5;s7d8;s6d14;s9;s10;s14d19;s11d12;s13s15;d18;;;s17s18;s16s23;s24s26s27;;d22s23;d24;s19s25;s20s25;s24;s21s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s27;s28;s29;s29;s29;s34;/rC:-5.8834,2.0335,0;-5.0175,2.5337,0;-5.8889,1.0334,0;-4.1483,2.0288,0;-5.0197,.5286,0;1.7887,-1.1982,0;-2.2805,2.5283,0;-.6908,3.2234,0;-2.4219,-.9884,0;2.6585,-1.7031,0;-2.6832,3.4494,0;-1.0935,4.1444,0;-3.2854,-.4841,0;.9083,-2.6947,0;-4.145,1.0237,0;-1.2864,2.42,0;.9136,-1.6941,0;-1.5493,-.492,0;2.6445,-2.7087,0;1.7683,-3.2051,0;-2.0918,4.2621,0;-3.2803,.5214,0;-1.5428,.5127,0;1.3081,1.1625,0;2.9703,-4.3053,0;-.596,-.8089,0;-.5853,.8166,0;;-2.1996,6.6706,0;-2.4118,1.0226,0;1.1066,2.142,0;3.3872,-3.3887,0;1.9696,-4.1919,0;2.2571,.8473,0;-2.7928,5.8655,0;-6.3158,2.2846,0;-5.0169,3.0337,0;-6.323,.7852,0;-3.7154,2.279,0;-5.0225,.0286,0;1.7913,-.6982,0;-2.5765,2.1254,0;-.194,3.1671,0;-2.4247,-1.4884,0;3.0936,-1.4566,0;-3.1803,3.5035,0;-.7957,4.5461,0;-3.7197,-.7319,0;.4732,-2.9409,0;3.4446,-4.4636,0;2.8624,-4.7935,0;-.8024,-1.2643,0;-.1507,1.0638,0;.3694,-.337,0;-1.7971,6.374,0;-2.6022,6.9672,0;-1.903,7.0731,0;2.6309,1.1794,0;
Duplicates	CHEMBL102411
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102411.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102411.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102411.sdf