CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191934 (2534285)

Formula C₂₉H₂₇N₃O₅

MW 497.55

InChIKey JCYLKLWNLYSLQW-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.06

logP 5.8561

PSA 98.78

MR 141.595

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.50719

PM7_Total_Energy_ev -5959.37849

PM7_Electronic_Energy_ev -52217.95922

PM7_Dipole_Debye 3.18219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.766

PM7_LUMO_Energy_ev -1.092

PM7_COSMO_Area_square_ang 517.52

PM7_COSMO_Volue_cubic_ang 585.36

PM7_Electron_Affinity_ev 1.092

PM7_Ionization_Energy_ev 8.766

PM7_Energy_Gap_ev 7.674

PM7_Global_Hardness_ev 3.837

PM7_Global_Softness_ev 0.26062027625749284

PM7_Chemical_Potential_ev -4.929

PM7_Electronigativity_ev 4.929

PM7_Back_Donation_Energy_ev -0.95925

PM7_Electrophilicity_ev 3.1658901485535575

OPENEYE_Name ~{N}1'-[4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl]-~{N}1-(p-tolyl)cyclopropane-1,1-dicarboxamide

SMILES c1cc(ccc1C)NC(=O)C2(CC2)C(=O)Nc3ccc(cc3)Oc4ccnc5c4cc(c(c5)OC)OC

Canonical_SMILES COc1cc2c(ccnc2cc1OC)Oc1ccc(cc1)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)C

InChI 1/C29H27N3O5/c1-18-4-6-19(7-5-18)31-27(33)29(13-14-29)28(34)32-20-8-10-21(11-9-20)37-24-12-15-30-23-17-26(36-3)25(35-2)16-22(23)24/h4-12,15-17H,13-14H2,1-3H3,(H,31,33)(H,32,34)/f/h31-32H

InChI_3D 1S/C29H27N3O5/c1-18-4-6-19(7-5-18)31-27(33)29(13-14-29)28(34)32-20-8-10-21(11-9-20)37-24-12-15-30-23-17-26(36-3)25(35-2)16-22(23)24/h4-12,15-17H,13-14H2,1-3H3,(H,31,33)(H,32,34)

AuxInfo 1/1/N:27,28,29,1,2,3,4,5,6,7,8,9,24,25,12,10,11,14,16,17,18,13,15,19,20,21,22,23,26,30,31,32,33,34,36,37,35/E:(4,5)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;d9;s10;s1d2;s11s13;s3d4;s5d6;s7d8;s9d13;d10;d11s20;;;;s24;s22s23s24s25;s14;;;s12d15;s16s22;s17s23;d22;d23;s18s19;s20s28;s21s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s31;s32;/rC:6.5606,-10.2591,0;8.1881,-10.8604,0;6.909,-9.3162,0;8.5364,-9.9175,0;5.8529,-2.4036,0;4.977,-3.9013,0;4.9852,-1.8962,0;4.1093,-3.3939,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;7.2019,-11.0264,0;1.7414,1.0089,0;7.8987,-9.1406,0;5.8444,-3.4036,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;7.6062,-7.4334,0;6.702,-4.9084,0;9.1986,-5.9699,0;8.8615,-5.0284,0;8.2127,-5.7919,0;6.8553,-11.9644,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.6125,1.5125,0;8.2452,-8.2026,0;6.7076,-3.9084,0;6.6205,-7.6023,0;5.8332,-5.4036,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;6.0679,-10.3442,0;8.507,-11.2454,0;6.5883,-8.9325,0;9.0295,-9.8345,0;6.2876,-2.1567,0;4.9749,-4.4013,0;4.9894,-1.3962,0;3.6756,-3.6427,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;9.6914,-5.8855,0;9.1964,-6.4699,0;8.5424,-4.6435,0;9.2959,-4.7809,0;7.3243,-12.1377,0;6.3863,-11.7911,0;6.682,-12.4334,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;8.7381,-8.1181,0;7.142,-3.6609,0;

Duplicates CHEMBL5191934

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191934.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191934.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191934.sdf

Formula	C₂₉H₂₇N₃O₅
MW	497.55
InChIKey	JCYLKLWNLYSLQW-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.06
logP	5.8561
PSA	98.78
MR	141.595
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.50719
PM7_Total_Energy_ev	-5959.37849
PM7_Electronic_Energy_ev	-52217.95922
PM7_Dipole_Debye	3.18219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.766
PM7_LUMO_Energy_ev	-1.092
PM7_COSMO_Area_square_ang	517.52
PM7_COSMO_Volue_cubic_ang	585.36
PM7_Electron_Affinity_ev	1.092
PM7_Ionization_Energy_ev	8.766
PM7_Energy_Gap_ev	7.674
PM7_Global_Hardness_ev	3.837
PM7_Global_Softness_ev	0.26062027625749284
PM7_Chemical_Potential_ev	-4.929
PM7_Electronigativity_ev	4.929
PM7_Back_Donation_Energy_ev	-0.95925
PM7_Electrophilicity_ev	3.1658901485535575
OPENEYE_Name	~{N}1'-[4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl]-~{N}1-(p-tolyl)cyclopropane-1,1-dicarboxamide
SMILES	c1cc(ccc1C)NC(=O)C2(CC2)C(=O)Nc3ccc(cc3)Oc4ccnc5c4cc(c(c5)OC)OC
Canonical_SMILES	COc1cc2c(ccnc2cc1OC)Oc1ccc(cc1)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)C
InChI	1/C29H27N3O5/c1-18-4-6-19(7-5-18)31-27(33)29(13-14-29)28(34)32-20-8-10-21(11-9-20)37-24-12-15-30-23-17-26(36-3)25(35-2)16-22(23)24/h4-12,15-17H,13-14H2,1-3H3,(H,31,33)(H,32,34)/f/h31-32H
InChI_3D	1S/C29H27N3O5/c1-18-4-6-19(7-5-18)31-27(33)29(13-14-29)28(34)32-20-8-10-21(11-9-20)37-24-12-15-30-23-17-26(36-3)25(35-2)16-22(23)24/h4-12,15-17H,13-14H2,1-3H3,(H,31,33)(H,32,34)
AuxInfo	1/1/N:27,28,29,1,2,3,4,5,6,7,8,9,24,25,12,10,11,14,16,17,18,13,15,19,20,21,22,23,26,30,31,32,33,34,36,37,35/E:(4,5)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;d9;s10;s1d2;s11s13;s3d4;s5d6;s7d8;s9d13;d10;d11s20;;;;s24;s22s23s24s25;s14;;;s12d15;s16s22;s17s23;d22;d23;s18s19;s20s28;s21s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s31;s32;/rC:6.5606,-10.2591,0;8.1881,-10.8604,0;6.909,-9.3162,0;8.5364,-9.9175,0;5.8529,-2.4036,0;4.977,-3.9013,0;4.9852,-1.8962,0;4.1093,-3.3939,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;7.2019,-11.0264,0;1.7414,1.0089,0;7.8987,-9.1406,0;5.8444,-3.4036,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;7.6062,-7.4334,0;6.702,-4.9084,0;9.1986,-5.9699,0;8.8615,-5.0284,0;8.2127,-5.7919,0;6.8553,-11.9644,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.6125,1.5125,0;8.2452,-8.2026,0;6.7076,-3.9084,0;6.6205,-7.6023,0;5.8332,-5.4036,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;6.0679,-10.3442,0;8.507,-11.2454,0;6.5883,-8.9325,0;9.0295,-9.8345,0;6.2876,-2.1567,0;4.9749,-4.4013,0;4.9894,-1.3962,0;3.6756,-3.6427,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;9.6914,-5.8855,0;9.1964,-6.4699,0;8.5424,-4.6435,0;9.2959,-4.7809,0;7.3243,-12.1377,0;6.3863,-11.7911,0;6.682,-12.4334,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;8.7381,-8.1181,0;7.142,-3.6609,0;
Duplicates	CHEMBL5191934
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191934.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191934.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191934.sdf