CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187661 (2529584)

Formula C₂₅H₂₅NO₆

MW 435.48

InChIKey CEOMFAPBKSAZBS-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 4.5043

PSA 93.14

MR 124.038

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.5143

PM7_Total_Energy_ev -5366.00888

PM7_Electronic_Energy_ev -45689.4581

PM7_Dipole_Debye 7.74201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.906

PM7_LUMO_Energy_ev -1.145

PM7_COSMO_Area_square_ang 446.81

PM7_COSMO_Volue_cubic_ang 522.9

PM7_Electron_Affinity_ev 1.145

PM7_Ionization_Energy_ev 8.906

PM7_Energy_Gap_ev 7.761

PM7_Global_Hardness_ev 3.8805

PM7_Global_Softness_ev 0.2576987501610617

PM7_Chemical_Potential_ev -5.0255

PM7_Electronigativity_ev 5.0255

PM7_Back_Donation_Energy_ev -0.970125

PM7_Electrophilicity_ev 3.254174751964953

OPENEYE_Name 4-[(~{Z})-[4-~{tert}-butoxycarbonyl-1-(3-methoxyphenyl)-5-methyl-2-oxo-pyrrol-3-ylidene]methyl]benzoic acid

SMILES c1cc(cc(c1)OC)N2C(=C(C(=Cc3ccc(cc3)C(=O)O)C2=O)C(=O)OC(C)(C)C)C

Canonical_SMILES COc1cccc(c1)N1C(=O)/C(=Cc2ccc(cc2)C(=O)O)/C(=C1C)C(=O)OC(C)(C)C

InChI 1/C25H25NO6/c1-15-21(24(30)32-25(2,3)4)20(13-16-9-11-17(12-10-16)23(28)29)22(27)26(15)18-7-6-8-19(14-18)31-5/h6-14H,1-5H3,(H,28,29)/f/h28H

InChI_3D 1S/C25H25NO6/c1-15-21(24(30)32-25(2,3)4)20(13-16-9-11-17(12-10-16)23(28)29)22(27)26(15)18-7-6-8-19(14-18)31-5/h6-14H,1-5H3,(H,28,29)/b20-13-

AuxInfo 1/1/N:20,21,22,23,24,1,6,7,2,3,4,5,17,8,14,9,10,11,12,15,13,16,18,19,25,26,27,28,30,29,31,32/E:(2,3,4)(9,10)(11,12)(28,29)/F:20,21,22,23,24,1,6,7,2,3,4,5,17,8,14,9,10,11,12,15,13,16,18,19,25,26,27,30,28,29,31,32/E:(2,3,4)(9,10)(11,12)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;;d13;s13;s15;s9w15;s10;s13;s14;;;;;s21s22s23;s11s14s16;d16;d18;d19;s18;s12s24;s19s25;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s30;/rC:1.3667,4.0452,0;3.9134,-1.4404,0;3.7341,.2854,0;4.9132,-1.3365,0;4.734,.3892,0;1.3638,3.0452,0;.4961,4.5478,0;-.3713,3.0451,0;3.3289,-.6289,0;5.3286,-.4212,0;.4993,2.5426,0;-.3773,4.0503,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;1.5883,-.8097,0;6.3232,-.3178,0;-.5888,-.8082,0;-1.2577,1.2604,0;-2.7609,-2.3189,0;-2.9803,-.9218,0;-1.3638,-2.0995,0;-1.2434,5.5502,0;-2.1721,-1.5107,0;.5008,1.5426,0;2.2648,1.2595,0;6.7311,.5952,0;-.1833,-1.7223,0;6.91,-1.1276,0;-1.2434,4.5502,0;-1.5832,-.7024,0;1.8,4.2946,0;3.7088,-1.8966,0;3.4402,.6898,0;5.2054,-1.7422,0;4.9365,.8464,0;1.7969,2.7952,0;.4975,5.0478,0;-.8036,2.7938,0;1.3844,-1.2663,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-2.3568,-2.6133,0;-3.165,-2.0245,0;-3.0553,-2.723,0;-3.2747,-1.3259,0;-2.6859,-.5177,0;-3.3844,-.6274,0;-1.6583,-2.5036,0;-1.0694,-1.6954,0;-.9597,-2.3939,0;-.7434,5.5502,0;-1.7434,5.5502,0;-1.2435,6.0502,0;7.4074,-1.0759,0;

Duplicates CHEMBL5187661

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187661.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187661.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187661.sdf

Formula	C₂₅H₂₅NO₆
MW	435.48
InChIKey	CEOMFAPBKSAZBS-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	4.5043
PSA	93.14
MR	124.038
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.5143
PM7_Total_Energy_ev	-5366.00888
PM7_Electronic_Energy_ev	-45689.4581
PM7_Dipole_Debye	7.74201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.906
PM7_LUMO_Energy_ev	-1.145
PM7_COSMO_Area_square_ang	446.81
PM7_COSMO_Volue_cubic_ang	522.9
PM7_Electron_Affinity_ev	1.145
PM7_Ionization_Energy_ev	8.906
PM7_Energy_Gap_ev	7.761
PM7_Global_Hardness_ev	3.8805
PM7_Global_Softness_ev	0.2576987501610617
PM7_Chemical_Potential_ev	-5.0255
PM7_Electronigativity_ev	5.0255
PM7_Back_Donation_Energy_ev	-0.970125
PM7_Electrophilicity_ev	3.254174751964953
OPENEYE_Name	4-[(~{Z})-[4-~{tert}-butoxycarbonyl-1-(3-methoxyphenyl)-5-methyl-2-oxo-pyrrol-3-ylidene]methyl]benzoic acid
SMILES	c1cc(cc(c1)OC)N2C(=C(C(=Cc3ccc(cc3)C(=O)O)C2=O)C(=O)OC(C)(C)C)C
Canonical_SMILES	COc1cccc(c1)N1C(=O)/C(=Cc2ccc(cc2)C(=O)O)/C(=C1C)C(=O)OC(C)(C)C
InChI	1/C25H25NO6/c1-15-21(24(30)32-25(2,3)4)20(13-16-9-11-17(12-10-16)23(28)29)22(27)26(15)18-7-6-8-19(14-18)31-5/h6-14H,1-5H3,(H,28,29)/f/h28H
InChI_3D	1S/C25H25NO6/c1-15-21(24(30)32-25(2,3)4)20(13-16-9-11-17(12-10-16)23(28)29)22(27)26(15)18-7-6-8-19(14-18)31-5/h6-14H,1-5H3,(H,28,29)/b20-13-
AuxInfo	1/1/N:20,21,22,23,24,1,6,7,2,3,4,5,17,8,14,9,10,11,12,15,13,16,18,19,25,26,27,28,30,29,31,32/E:(2,3,4)(9,10)(11,12)(28,29)/F:20,21,22,23,24,1,6,7,2,3,4,5,17,8,14,9,10,11,12,15,13,16,18,19,25,26,27,30,28,29,31,32/E:(2,3,4)(9,10)(11,12)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;;d13;s13;s15;s9w15;s10;s13;s14;;;;;s21s22s23;s11s14s16;d16;d18;d19;s18;s12s24;s19s25;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s30;/rC:1.3667,4.0452,0;3.9134,-1.4404,0;3.7341,.2854,0;4.9132,-1.3365,0;4.734,.3892,0;1.3638,3.0452,0;.4961,4.5478,0;-.3713,3.0451,0;3.3289,-.6289,0;5.3286,-.4212,0;.4993,2.5426,0;-.3773,4.0503,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;1.5883,-.8097,0;6.3232,-.3178,0;-.5888,-.8082,0;-1.2577,1.2604,0;-2.7609,-2.3189,0;-2.9803,-.9218,0;-1.3638,-2.0995,0;-1.2434,5.5502,0;-2.1721,-1.5107,0;.5008,1.5426,0;2.2648,1.2595,0;6.7311,.5952,0;-.1833,-1.7223,0;6.91,-1.1276,0;-1.2434,4.5502,0;-1.5832,-.7024,0;1.8,4.2946,0;3.7088,-1.8966,0;3.4402,.6898,0;5.2054,-1.7422,0;4.9365,.8464,0;1.7969,2.7952,0;.4975,5.0478,0;-.8036,2.7938,0;1.3844,-1.2663,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-2.3568,-2.6133,0;-3.165,-2.0245,0;-3.0553,-2.723,0;-3.2747,-1.3259,0;-2.6859,-.5177,0;-3.3844,-.6274,0;-1.6583,-2.5036,0;-1.0694,-1.6954,0;-.9597,-2.3939,0;-.7434,5.5502,0;-1.7434,5.5502,0;-1.2435,6.0502,0;7.4074,-1.0759,0;
Duplicates	CHEMBL5187661
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187661.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187661.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187661.sdf