CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186872_p0 (2528749)

Formula C₂₈H₃₆N₂O₇

MW 512.6

InChIKey DOQHSNXMXFVVFC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.06

logP 3.7766

PSA 82.84

MR 150.344

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.20251

PM7_Total_Energy_ev -6361.53995

PM7_Electronic_Energy_ev -61076.5369

PM7_Dipole_Debye 4.16361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.365

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 524.88

PM7_COSMO_Volue_cubic_ang 614.01

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 8.365

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -4.4495

PM7_Electronigativity_ev 4.4495

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 2.5281637402630572

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3OCCCCN4CCN(CC4)C)OC)OC)OC)OC

Canonical_SMILES COc1cc(OCCCCN2CCN(CC2)C)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)OC

InChI 1/C28H36N2O7/c1-29-11-13-30(14-12-29)10-6-7-15-36-23-17-20(32-2)18-24-25(23)26(31)28(35-5)27(37-24)19-8-9-21(33-3)22(16-19)34-4/h8-9,16-18H,6-7,10-15H2,1-5H3

InChI_3D 1S/C28H36N2O7/c1-29-11-13-30(14-12-29)10-6-7-15-36-23-17-20(32-2)18-24-25(23)26(31)28(35-5)27(37-24)19-8-9-21(33-3)22(16-19)34-4/h8-9,16-18H,6-7,10-15H2,1-5H3

AuxInfo 1/0/N:20,23,21,22,24,25,26,1,2,27,16,17,18,19,28,3,5,4,6,11,9,10,12,8,7,14,13,15,29,30,31,35,33,34,37,36,32/E:(11,12)(13,14)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s16;s17;;;;;;;s25;s25;s26;s16s17s20;s18s19s27;d14;s8s13;s9s21;s10s22;s11s23;s12s28;s15s24;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:6.7213,5.8754,0;7.5886,5.3775,0;5.8533,4.373,0;4.1245,8.3943,0;2.3795,8.3882,0;5.8536,5.3782,0;3.2473,6.8846,0;4.1197,7.3873,0;7.5883,4.3723,0;6.7206,3.865,0;3.2502,8.8915,0;2.3829,7.3876,0;4.9885,5.8797,0;3.2464,5.8831,0;4.116,5.3769,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;9.3203,4.3768,0;7.5861,2.3646,0;2.3789,10.3885,0;3.2468,3.8788,0;.8674,3.5126,0;.8674,4.5126,0;.8674,2.5126,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;2.3792,5.3851,0;4.9914,6.8888,0;8.4556,3.8746,0;6.7202,2.865,0;3.2467,9.8915,0;.8674,6.5126,0;4.1139,4.3769,0;6.7215,6.3754,0;8.0214,5.628,0;5.4194,4.1244,0;4.5573,8.6447,0;1.946,8.6374,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;9.0692,4.8092,0;9.5714,3.9445,0;9.7527,4.6279,0;7.8362,2.7976,0;7.3359,1.9317,0;8.019,2.1145,0;2.1305,9.9546,0;1.945,10.6369,0;2.6274,10.8223,0;3.4958,3.4452,0;2.9977,4.3123,0;2.8132,3.6297,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,5.5126,0;1.3674,5.5126,0;

Duplicates CHEMBL5186872_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186872_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186872_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186872_p0.sdf

Formula	C₂₈H₃₆N₂O₇
MW	512.6
InChIKey	DOQHSNXMXFVVFC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.06
logP	3.7766
PSA	82.84
MR	150.344
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.20251
PM7_Total_Energy_ev	-6361.53995
PM7_Electronic_Energy_ev	-61076.5369
PM7_Dipole_Debye	4.16361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.365
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	524.88
PM7_COSMO_Volue_cubic_ang	614.01
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	8.365
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-4.4495
PM7_Electronigativity_ev	4.4495
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	2.5281637402630572
OPENEYE_Name	2-(3,4-dimethoxyphenyl)-3,7-dimethoxy-5-[4-(4-methylpiperazin-1-yl)butoxy]chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3OCCCCN4CCN(CC4)C)OC)OC)OC)OC
Canonical_SMILES	COc1cc(OCCCCN2CCN(CC2)C)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)OC
InChI	1/C28H36N2O7/c1-29-11-13-30(14-12-29)10-6-7-15-36-23-17-20(32-2)18-24-25(23)26(31)28(35-5)27(37-24)19-8-9-21(33-3)22(16-19)34-4/h8-9,16-18H,6-7,10-15H2,1-5H3
InChI_3D	1S/C28H36N2O7/c1-29-11-13-30(14-12-29)10-6-7-15-36-23-17-20(32-2)18-24-25(23)26(31)28(35-5)27(37-24)19-8-9-21(33-3)22(16-19)34-4/h8-9,16-18H,6-7,10-15H2,1-5H3
AuxInfo	1/0/N:20,23,21,22,24,25,26,1,2,27,16,17,18,19,28,3,5,4,6,11,9,10,12,8,7,14,13,15,29,30,31,35,33,34,37,36,32/E:(11,12)(13,14)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s16;s17;;;;;;;s25;s25;s26;s16s17s20;s18s19s27;d14;s8s13;s9s21;s10s22;s11s23;s12s28;s15s24;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:6.7213,5.8754,0;7.5886,5.3775,0;5.8533,4.373,0;4.1245,8.3943,0;2.3795,8.3882,0;5.8536,5.3782,0;3.2473,6.8846,0;4.1197,7.3873,0;7.5883,4.3723,0;6.7206,3.865,0;3.2502,8.8915,0;2.3829,7.3876,0;4.9885,5.8797,0;3.2464,5.8831,0;4.116,5.3769,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;9.3203,4.3768,0;7.5861,2.3646,0;2.3789,10.3885,0;3.2468,3.8788,0;.8674,3.5126,0;.8674,4.5126,0;.8674,2.5126,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;2.3792,5.3851,0;4.9914,6.8888,0;8.4556,3.8746,0;6.7202,2.865,0;3.2467,9.8915,0;.8674,6.5126,0;4.1139,4.3769,0;6.7215,6.3754,0;8.0214,5.628,0;5.4194,4.1244,0;4.5573,8.6447,0;1.946,8.6374,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;9.0692,4.8092,0;9.5714,3.9445,0;9.7527,4.6279,0;7.8362,2.7976,0;7.3359,1.9317,0;8.019,2.1145,0;2.1305,9.9546,0;1.945,10.6369,0;2.6274,10.8223,0;3.4958,3.4452,0;2.9977,4.3123,0;2.8132,3.6297,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,5.5126,0;1.3674,5.5126,0;
Duplicates	CHEMBL5186872_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186872_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186872_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186872_p0.sdf