CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190538_p7 (2532776)

Formula C₂₈H₃₆NO₇

MW 498.59

InChIKey KMGNADAGJAYJKI-OYKOHERCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 5.2914

PSA 80.8

MR 144.496

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.14294

PM7_Total_Energy_ev -6170.7995

PM7_Electronic_Energy_ev -61767.82188

PM7_Dipole_Debye 13.9719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.423

PM7_LUMO_Energy_ev -3.224

PM7_COSMO_Area_square_ang 484.72

PM7_COSMO_Volue_cubic_ang 588.6

PM7_Electron_Affinity_ev 3.224

PM7_Ionization_Energy_ev 10.423

PM7_Energy_Gap_ev 7.199

PM7_Global_Hardness_ev 3.5995

PM7_Global_Softness_ev 0.27781636338380333

PM7_Chemical_Potential_ev -6.8235

PM7_Electronigativity_ev 6.8235

PM7_Back_Donation_Energy_ev -0.899875

PM7_Electrophilicity_ev 6.467586088345604

OPENEYE_Name 2-(3,4-dimethoxyphenyl)-3,7-dimethoxy-5-(4-piperidin-1-ium-1-ylbutoxy)chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3OCCCC[NH+]4CCCCC4)OC)OC)OC)OC

Canonical_SMILES COc1cc(OCCCC[NH+]2CCCCC2)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/p+1/fC28H36NO7/h29H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:1.9214,9.8225,0;2.9055,10.0006,0;2.2255,8.1142,0;-2.4261,9.9455,0;-3.7567,8.8166,0;1.5782,8.8832,0;-2.1243,8.2257,0;-1.781,9.1723,0;3.5528,9.2316,0;3.2161,8.2845,0;-3.4151,9.7625,0;-3.1094,8.0535,0;-.1452,8.5791,0;-1.4798,7.4592,0;-.4885,7.6324,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.8746,10.351,0;5.3277,7.121,0;-5.0459,10.3459,0;-.188,5.9266,0;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-3.0604,5.6431,0;0,2.0104,0;-1.822,6.5196,0;-.7932,9.3527,0;4.5368,9.4097,0;4.3432,6.9458,0;-4.062,10.525,0;-3.7047,6.4079,0;.1542,6.8662,0;1.5994,10.205,0;3.075,10.471,0;2.0539,7.6446,0;-2.2564,10.4158,0;-4.2487,8.7278,0;.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;4.4039,10.5199,0;5.3452,10.1821,0;5.0434,10.8216,0;5.2401,7.6132,0;5.4153,6.6287,0;5.82,7.2086,0;-4.9564,9.854,0;-5.1354,10.8378,0;-5.5378,10.2564,0;-.6579,6.0977,0;.2818,5.7555,0;-.3591,5.4568,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.4428,5.321,0;-2.678,5.9652,0;.3221,2.3928,0;

Duplicates CHEMBL5190538_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190538_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190538_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190538_p7.sdf

Formula	C₂₈H₃₆NO₇
MW	498.59
InChIKey	KMGNADAGJAYJKI-OYKOHERCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	5.2914
PSA	80.8
MR	144.496
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.14294
PM7_Total_Energy_ev	-6170.7995
PM7_Electronic_Energy_ev	-61767.82188
PM7_Dipole_Debye	13.9719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.423
PM7_LUMO_Energy_ev	-3.224
PM7_COSMO_Area_square_ang	484.72
PM7_COSMO_Volue_cubic_ang	588.6
PM7_Electron_Affinity_ev	3.224
PM7_Ionization_Energy_ev	10.423
PM7_Energy_Gap_ev	7.199
PM7_Global_Hardness_ev	3.5995
PM7_Global_Softness_ev	0.27781636338380333
PM7_Chemical_Potential_ev	-6.8235
PM7_Electronigativity_ev	6.8235
PM7_Back_Donation_Energy_ev	-0.899875
PM7_Electrophilicity_ev	6.467586088345604
OPENEYE_Name	2-(3,4-dimethoxyphenyl)-3,7-dimethoxy-5-(4-piperidin-1-ium-1-ylbutoxy)chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3OCCCC[NH+]4CCCCC4)OC)OC)OC)OC
Canonical_SMILES	COc1cc(OCCCC[NH+]2CCCCC2)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/p+1/fC28H36NO7/h29H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:1.9214,9.8225,0;2.9055,10.0006,0;2.2255,8.1142,0;-2.4261,9.9455,0;-3.7567,8.8166,0;1.5782,8.8832,0;-2.1243,8.2257,0;-1.781,9.1723,0;3.5528,9.2316,0;3.2161,8.2845,0;-3.4151,9.7625,0;-3.1094,8.0535,0;-.1452,8.5791,0;-1.4798,7.4592,0;-.4885,7.6324,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.8746,10.351,0;5.3277,7.121,0;-5.0459,10.3459,0;-.188,5.9266,0;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-3.0604,5.6431,0;0,2.0104,0;-1.822,6.5196,0;-.7932,9.3527,0;4.5368,9.4097,0;4.3432,6.9458,0;-4.062,10.525,0;-3.7047,6.4079,0;.1542,6.8662,0;1.5994,10.205,0;3.075,10.471,0;2.0539,7.6446,0;-2.2564,10.4158,0;-4.2487,8.7278,0;.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;4.4039,10.5199,0;5.3452,10.1821,0;5.0434,10.8216,0;5.2401,7.6132,0;5.4153,6.6287,0;5.82,7.2086,0;-4.9564,9.854,0;-5.1354,10.8378,0;-5.5378,10.2564,0;-.6579,6.0977,0;.2818,5.7555,0;-.3591,5.4568,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.4428,5.321,0;-2.678,5.9652,0;.3221,2.3928,0;
Duplicates	CHEMBL5190538_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190538_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190538_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190538_p7.sdf