CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110797_t0 (11685)

Formula C₃₁H₃₅NO₈

MW 549.62

InChIKey NJRBDYQJYBZHEH-BEFZCSJLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 19

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.69

logP 5.5416

PSA 125.76

MR 155.594

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.84052

PM7_Total_Energy_ev -6826.56754

PM7_Electronic_Energy_ev -58693.26177

PM7_Dipole_Debye 2.50369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -1.195

PM7_COSMO_Area_square_ang 601.49

PM7_COSMO_Volue_cubic_ang 674.56

PM7_Electron_Affinity_ev 1.195

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 7.611

PM7_Global_Hardness_ev 3.8055

PM7_Global_Softness_ev 0.2627775587964788

PM7_Chemical_Potential_ev -5.0005

PM7_Electronigativity_ev 5.0005

PM7_Back_Donation_Energy_ev -0.951375

PM7_Electrophilicity_ev 3.285376461700171

OPENEYE_Name 3-[[6-[(~{E})-2-carboxyvinyl]-5-[8-(4-methoxyphenyl)octoxy]-1-oxido-pyridin-1-ium-2-yl]methoxy]benzoic acid

SMILES c1cc(cc(c1)OCc2ccc(c([n+]2[O-])C=CC(=O)O)OCCCCCCCCc3ccc(cc3)OC)C(=O)O

Canonical_SMILES COc1ccc(cc1)CCCCCCCCOC1CCC(N(C1/C=C/C(=O)O)O)COc1cccc(c1)C(=O)O

InChI 1/C31H35NO8/c1-38-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-39-29-18-14-25(32(37)28(29)17-19-30(33)34)22-40-27-11-8-10-24(21-27)31(35)36/h8,10-19,21H,2-7,9,20,22H2,1H3,(H,33,34)(H,35,36)/f/h33,35H

InChI_3D 1S/C31H41NO8/c1-38-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-39-29-18-14-25(32(37)28(29)17-19-30(33)34)22-40-27-11-8-10-24(21-27)31(35)36/h8,10-13,15-17,19,21,25,28-29,37H,2-7,9,14,18,20,22H2,1H3,(H,33,34)(H,35,36)/b19-17+

AuxInfo 1/1/N:22,27,28,26,29,25,30,1,23,2,5,3,4,9,6,7,18,8,19,31,10,24,12,11,17,13,14,16,15,21,20,32,35,37,34,36,33,38,40,39/E:(12,13)(15,16)(33,34)(35,36)/F:22,27,28,26,29,25,30,1,23,2,5,3,4,9,6,7,18,8,19,31,10,24,12,11,17,13,14,16,15,21,20,32,37,35,36,34,33,38,40,39/E:(12,13)(15,16)/CRV:32.5/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;s2d10;s3d4;s6d7;d5s10;s8;d15;s9;s16;w18;s11;s19;;s12;s17;s23;s25;s26;s27;s28;s29;s30;s16d17;s32;d20;d21;s20;s21;s13s22;s14s24;s15s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s36;s37;/rC:-1.7424,5.013,0;-2.6114,5.508,0;.8515,-9.5,0;2.5865,-9.5025,0;-1.7394,4.0078,0;.8501,-10.5052,0;2.5851,-10.5077,0;;-.8675,.4975,0;-3.4744,4.0027,0;-3.4774,5.0079,0;1.7197,-9.0037,0;1.7168,-11.0141,0;-2.6054,3.4976,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.735,2.0001,0;1.7379,3.0001,0;-4.3442,5.5066,0;2.6054,3.4976,0;.8486,-12.5129,0;1.7212,-8.0037,0;-1.735,2.0001,0;1.7226,-7.0037,0;1.7241,-6.0037,0;1.7255,-5.0038,0;1.727,-4.0038,0;1.7284,-3.0038,0;1.7299,-2.0038,0;1.7313,-1.0038,0;0,2.0104,0;0,3.0104,0;-4.3457,6.5066,0;3.47,2.995,0;-5.2095,5.0053,0;2.6084,4.4976,0;1.7154,-12.0141,0;-2.6025,2.4976,0;1.7328,-.0038,0;-1.3105,5.2649,0;-2.6129,6.008,0;.4192,-9.2487,0;3.0195,-9.2525,0;-1.305,3.7604,0;.416,-10.7533,0;3.0184,-10.7571,0;0,-.5,0;-1.3001,.2469,0;-3.9075,3.7527,0;2.1673,1.7489,0;1.3057,3.2514,0;.5993,-12.0795,0;1.098,-12.9463,0;.4152,-12.7623,0;2.2212,-8.0045,0;1.2212,-8.003,0;-1.9837,1.5664,0;-1.4863,2.4339,0;2.2226,-7.0045,0;1.2226,-7.003,0;2.2241,-6.0045,0;1.2241,-6.003,0;2.2255,-5.0045,0;1.2255,-5.003,0;2.227,-4.0045,0;1.227,-4.003,0;2.2284,-3.0045,0;1.2284,-3.003,0;2.2299,-2.0045,0;1.2299,-2.003,0;2.2313,-1.0045,0;1.2313,-1.003,0;-5.6428,5.2547,0;3.0421,4.7463,0;

Duplicates CHEMBL110797_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110797_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110797_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110797_t0.sdf

Formula	C₃₁H₃₅NO₈
MW	549.62
InChIKey	NJRBDYQJYBZHEH-BEFZCSJLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	19
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.69
logP	5.5416
PSA	125.76
MR	155.594
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.84052
PM7_Total_Energy_ev	-6826.56754
PM7_Electronic_Energy_ev	-58693.26177
PM7_Dipole_Debye	2.50369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-1.195
PM7_COSMO_Area_square_ang	601.49
PM7_COSMO_Volue_cubic_ang	674.56
PM7_Electron_Affinity_ev	1.195
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	7.611
PM7_Global_Hardness_ev	3.8055
PM7_Global_Softness_ev	0.2627775587964788
PM7_Chemical_Potential_ev	-5.0005
PM7_Electronigativity_ev	5.0005
PM7_Back_Donation_Energy_ev	-0.951375
PM7_Electrophilicity_ev	3.285376461700171
OPENEYE_Name	3-[[6-[(~{E})-2-carboxyvinyl]-5-[8-(4-methoxyphenyl)octoxy]-1-oxido-pyridin-1-ium-2-yl]methoxy]benzoic acid
SMILES	c1cc(cc(c1)OCc2ccc(c([n+]2[O-])C=CC(=O)O)OCCCCCCCCc3ccc(cc3)OC)C(=O)O
Canonical_SMILES	COc1ccc(cc1)CCCCCCCCOC1CCC(N(C1/C=C/C(=O)O)O)COc1cccc(c1)C(=O)O
InChI	1/C31H35NO8/c1-38-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-39-29-18-14-25(32(37)28(29)17-19-30(33)34)22-40-27-11-8-10-24(21-27)31(35)36/h8,10-19,21H,2-7,9,20,22H2,1H3,(H,33,34)(H,35,36)/f/h33,35H
InChI_3D	1S/C31H41NO8/c1-38-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-39-29-18-14-25(32(37)28(29)17-19-30(33)34)22-40-27-11-8-10-24(21-27)31(35)36/h8,10-13,15-17,19,21,25,28-29,37H,2-7,9,14,18,20,22H2,1H3,(H,33,34)(H,35,36)/b19-17+
AuxInfo	1/1/N:22,27,28,26,29,25,30,1,23,2,5,3,4,9,6,7,18,8,19,31,10,24,12,11,17,13,14,16,15,21,20,32,35,37,34,36,33,38,40,39/E:(12,13)(15,16)(33,34)(35,36)/F:22,27,28,26,29,25,30,1,23,2,5,3,4,9,6,7,18,8,19,31,10,24,12,11,17,13,14,16,15,21,20,32,37,35,36,34,33,38,40,39/E:(12,13)(15,16)/CRV:32.5/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;s2d10;s3d4;s6d7;d5s10;s8;d15;s9;s16;w18;s11;s19;;s12;s17;s23;s25;s26;s27;s28;s29;s30;s16d17;s32;d20;d21;s20;s21;s13s22;s14s24;s15s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s36;s37;/rC:-1.7424,5.013,0;-2.6114,5.508,0;.8515,-9.5,0;2.5865,-9.5025,0;-1.7394,4.0078,0;.8501,-10.5052,0;2.5851,-10.5077,0;;-.8675,.4975,0;-3.4744,4.0027,0;-3.4774,5.0079,0;1.7197,-9.0037,0;1.7168,-11.0141,0;-2.6054,3.4976,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.735,2.0001,0;1.7379,3.0001,0;-4.3442,5.5066,0;2.6054,3.4976,0;.8486,-12.5129,0;1.7212,-8.0037,0;-1.735,2.0001,0;1.7226,-7.0037,0;1.7241,-6.0037,0;1.7255,-5.0038,0;1.727,-4.0038,0;1.7284,-3.0038,0;1.7299,-2.0038,0;1.7313,-1.0038,0;0,2.0104,0;0,3.0104,0;-4.3457,6.5066,0;3.47,2.995,0;-5.2095,5.0053,0;2.6084,4.4976,0;1.7154,-12.0141,0;-2.6025,2.4976,0;1.7328,-.0038,0;-1.3105,5.2649,0;-2.6129,6.008,0;.4192,-9.2487,0;3.0195,-9.2525,0;-1.305,3.7604,0;.416,-10.7533,0;3.0184,-10.7571,0;0,-.5,0;-1.3001,.2469,0;-3.9075,3.7527,0;2.1673,1.7489,0;1.3057,3.2514,0;.5993,-12.0795,0;1.098,-12.9463,0;.4152,-12.7623,0;2.2212,-8.0045,0;1.2212,-8.003,0;-1.9837,1.5664,0;-1.4863,2.4339,0;2.2226,-7.0045,0;1.2226,-7.003,0;2.2241,-6.0045,0;1.2241,-6.003,0;2.2255,-5.0045,0;1.2255,-5.003,0;2.227,-4.0045,0;1.227,-4.003,0;2.2284,-3.0045,0;1.2284,-3.003,0;2.2299,-2.0045,0;1.2299,-2.003,0;2.2313,-1.0045,0;1.2313,-1.003,0;-5.6428,5.2547,0;3.0421,4.7463,0;
Duplicates	CHEMBL110797_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110797_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110797_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110797_t0.sdf