CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190538_p0 (2532775)

Formula C₂₈H₃₅NO₇

MW 497.59

InChIKey KMGNADAGJAYJKI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 5.0772

PSA 79.6

MR 143.533

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.55988

PM7_Total_Energy_ev -6162.3652

PM7_Electronic_Energy_ev -58347.95743

PM7_Dipole_Debye 3.21275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.343

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 509.42

PM7_COSMO_Volue_cubic_ang 599.1

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 8.343

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -4.4245

PM7_Electronigativity_ev 4.4245

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 2.497920154395815

OPENEYE_Name 2-(3,4-dimethoxyphenyl)-3,7-dimethoxy-5-[4-(1-piperidyl)butoxy]chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3OCCCCN4CCCCC4)OC)OC)OC)OC

Canonical_SMILES COc1cc(OCCCCN2CCCCC2)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)OC

InChI 1/C28H35NO7/c1-31-20-17-23(35-15-9-8-14-29-12-6-5-7-13-29)25-24(18-20)36-27(28(34-4)26(25)30)19-10-11-21(32-2)22(16-19)33-3/h10-11,16-18H,5-9,12-15H2,1-4H3

InChI_3D 1S/C28H35NO7/c1-31-20-17-23(35-15-9-8-14-29-12-6-5-7-13-29)25-24(18-20)36-27(28(34-4)26(25)30)19-10-11-21(32-2)22(16-19)33-3/h10-11,16-18H,5-9,12-15H2,1-4H3

AuxInfo 1/0/N:23,21,22,24,16,17,18,25,26,1,2,19,20,27,28,3,5,4,6,11,9,10,12,8,7,14,13,15,29,30,34,32,33,36,35,31/E:(6,7)(12,13)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s16;s17;s18;;;;;;s25;s25;s26;s19s20s27;d14;s8s13;s9s21;s10s22;s11s23;s12s28;s15s24;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:5.8539,6.3732,0;6.7212,5.8753,0;4.9859,4.8708,0;3.2571,8.8921,0;1.5121,8.886,0;4.9862,5.876,0;2.3799,7.3824,0;3.2523,7.8851,0;6.7209,4.8702,0;5.8532,4.3628,0;2.3828,9.3893,0;1.5155,7.8854,0;4.1211,6.3775,0;2.379,6.3809,0;3.2486,5.8747,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.4529,4.8746,0;6.7187,2.8625,0;1.5115,10.8863,0;2.3794,4.3766,0;0,4.0104,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;0,2.0104,0;1.5118,5.8829,0;4.124,7.3866,0;7.5882,4.3724,0;5.8528,3.3628,0;2.3793,10.3893,0;0,7.0104,0;3.2465,4.8747,0;5.8541,6.8732,0;7.154,6.1258,0;4.552,4.6222,0;3.6899,9.1425,0;1.0786,9.1352,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;8.2018,5.307,0;8.704,4.4423,0;8.8853,5.1258,0;6.9688,3.2954,0;6.4685,2.4295,0;7.1516,2.6123,0;1.2631,10.4524,0;1.76,11.3201,0;1.0776,11.1347,0;2.1303,4.8101,0;1.9458,4.1275,0;2.6284,3.943,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,6.0104,0;.5,6.0104,0;

Duplicates CHEMBL5190538_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190538_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190538_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190538_p0.sdf

Formula	C₂₈H₃₅NO₇
MW	497.59
InChIKey	KMGNADAGJAYJKI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	5.0772
PSA	79.6
MR	143.533
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.55988
PM7_Total_Energy_ev	-6162.3652
PM7_Electronic_Energy_ev	-58347.95743
PM7_Dipole_Debye	3.21275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.343
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	509.42
PM7_COSMO_Volue_cubic_ang	599.1
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	8.343
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-4.4245
PM7_Electronigativity_ev	4.4245
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	2.497920154395815
OPENEYE_Name	2-(3,4-dimethoxyphenyl)-3,7-dimethoxy-5-[4-(1-piperidyl)butoxy]chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3OCCCCN4CCCCC4)OC)OC)OC)OC
Canonical_SMILES	COc1cc(OCCCCN2CCCCC2)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)OC
InChI	1/C28H35NO7/c1-31-20-17-23(35-15-9-8-14-29-12-6-5-7-13-29)25-24(18-20)36-27(28(34-4)26(25)30)19-10-11-21(32-2)22(16-19)33-3/h10-11,16-18H,5-9,12-15H2,1-4H3
InChI_3D	1S/C28H35NO7/c1-31-20-17-23(35-15-9-8-14-29-12-6-5-7-13-29)25-24(18-20)36-27(28(34-4)26(25)30)19-10-11-21(32-2)22(16-19)33-3/h10-11,16-18H,5-9,12-15H2,1-4H3
AuxInfo	1/0/N:23,21,22,24,16,17,18,25,26,1,2,19,20,27,28,3,5,4,6,11,9,10,12,8,7,14,13,15,29,30,34,32,33,36,35,31/E:(6,7)(12,13)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s16;s17;s18;;;;;;s25;s25;s26;s19s20s27;d14;s8s13;s9s21;s10s22;s11s23;s12s28;s15s24;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:5.8539,6.3732,0;6.7212,5.8753,0;4.9859,4.8708,0;3.2571,8.8921,0;1.5121,8.886,0;4.9862,5.876,0;2.3799,7.3824,0;3.2523,7.8851,0;6.7209,4.8702,0;5.8532,4.3628,0;2.3828,9.3893,0;1.5155,7.8854,0;4.1211,6.3775,0;2.379,6.3809,0;3.2486,5.8747,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.4529,4.8746,0;6.7187,2.8625,0;1.5115,10.8863,0;2.3794,4.3766,0;0,4.0104,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;0,2.0104,0;1.5118,5.8829,0;4.124,7.3866,0;7.5882,4.3724,0;5.8528,3.3628,0;2.3793,10.3893,0;0,7.0104,0;3.2465,4.8747,0;5.8541,6.8732,0;7.154,6.1258,0;4.552,4.6222,0;3.6899,9.1425,0;1.0786,9.1352,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;8.2018,5.307,0;8.704,4.4423,0;8.8853,5.1258,0;6.9688,3.2954,0;6.4685,2.4295,0;7.1516,2.6123,0;1.2631,10.4524,0;1.76,11.3201,0;1.0776,11.1347,0;2.1303,4.8101,0;1.9458,4.1275,0;2.6284,3.943,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,6.0104,0;.5,6.0104,0;
Duplicates	CHEMBL5190538_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190538_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190538_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190538_p0.sdf