CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186872_p7 (2528750)

Formula C₂₈H₃₇N₂O₇

MW 513.61

InChIKey DOQHSNXMXFVVFC-AQHKMCCANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.06

logP 3.9908

PSA 84.04

MR 151.307

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.04456

PM7_Total_Energy_ev -6369.91344

PM7_Electronic_Energy_ev -65068.27162

PM7_Dipole_Debye 12.34757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.46

PM7_LUMO_Energy_ev -3.27

PM7_COSMO_Area_square_ang 495.3

PM7_COSMO_Volue_cubic_ang 616.36

PM7_Electron_Affinity_ev 3.27

PM7_Ionization_Energy_ev 10.46

PM7_Energy_Gap_ev 7.19

PM7_Global_Hardness_ev 3.595

PM7_Global_Softness_ev 0.27816411682892905

PM7_Chemical_Potential_ev -6.865

PM7_Electronigativity_ev 6.865

PM7_Back_Donation_Energy_ev -0.89875

PM7_Electrophilicity_ev 6.554690542420028

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3OCCCC[NH+]4CCN(CC4)C)OC)OC)OC)OC

Canonical_SMILES COc1cc(OCCCC[NH+]2CCN(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/p+1/fC28H37N2O7/h30H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-7.3867,8.6327,0;-8.0329,9.3959,0;-6.0593,9.7501,0;-5.8018,5.3805,0;-4.1588,4.7926,0;-6.4016,8.805,0;-4.4632,6.5017,0;-5.4547,6.3258,0;-7.6906,10.341,0;-6.702,10.5229,0;-5.1488,4.6155,0;-3.8216,5.7347,0;-5.7587,8.039,0;-4.1217,7.4431,0;-4.7672,8.215,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-9.3208,10.926,0;-7.0055,12.2282,0;-4.8387,2.9115,0;-3.4402,9.3281,0;-.9043,3.6158,0;-1.5486,4.3806,0;-.2601,2.851,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;-3.1368,7.6165,0;-6.1047,7.0911,0;-8.3368,11.1041,0;-6.3615,11.4631,0;-5.4857,3.674,0;-2.8371,5.9102,0;-4.425,9.1547,0;-7.557,8.1626,0;-8.525,9.3075,0;-5.5668,9.8363,0;-6.2939,5.2923,0;-3.8359,4.4108,0;-.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;-9.2318,10.434,0;-9.4099,11.418,0;-9.8128,10.837,0;-7.388,11.9062,0;-6.6229,12.5502,0;-7.3275,12.6107,0;-4.4575,3.2349,0;-5.22,2.588,0;-4.5153,2.5302,0;-3.5269,9.8205,0;-3.3534,8.8357,0;-2.9477,9.4148,0;-1.2867,3.2937,0;-.5219,3.9379,0;-1.1662,4.7027,0;-1.931,4.0585,0;-.6425,2.5289,0;.1223,3.1731,0;-1.8104,5.4676,0;-2.5752,4.8233,0;1.1895,1.895,0;

Duplicates CHEMBL5186872_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186872_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186872_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186872_p7.sdf

Formula	C₂₈H₃₇N₂O₇
MW	513.61
InChIKey	DOQHSNXMXFVVFC-AQHKMCCANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.06
logP	3.9908
PSA	84.04
MR	151.307
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.04456
PM7_Total_Energy_ev	-6369.91344
PM7_Electronic_Energy_ev	-65068.27162
PM7_Dipole_Debye	12.34757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.46
PM7_LUMO_Energy_ev	-3.27
PM7_COSMO_Area_square_ang	495.3
PM7_COSMO_Volue_cubic_ang	616.36
PM7_Electron_Affinity_ev	3.27
PM7_Ionization_Energy_ev	10.46
PM7_Energy_Gap_ev	7.19
PM7_Global_Hardness_ev	3.595
PM7_Global_Softness_ev	0.27816411682892905
PM7_Chemical_Potential_ev	-6.865
PM7_Electronigativity_ev	6.865
PM7_Back_Donation_Energy_ev	-0.89875
PM7_Electrophilicity_ev	6.554690542420028
OPENEYE_Name	2-(3,4-dimethoxyphenyl)-3,7-dimethoxy-5-[4-(4-methylpiperazin-1-ium-1-yl)butoxy]chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3OCCCC[NH+]4CCN(CC4)C)OC)OC)OC)OC
Canonical_SMILES	COc1cc(OCCCC[NH+]2CCN(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/p+1/fC28H37N2O7/h30H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-7.3867,8.6327,0;-8.0329,9.3959,0;-6.0593,9.7501,0;-5.8018,5.3805,0;-4.1588,4.7926,0;-6.4016,8.805,0;-4.4632,6.5017,0;-5.4547,6.3258,0;-7.6906,10.341,0;-6.702,10.5229,0;-5.1488,4.6155,0;-3.8216,5.7347,0;-5.7587,8.039,0;-4.1217,7.4431,0;-4.7672,8.215,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-9.3208,10.926,0;-7.0055,12.2282,0;-4.8387,2.9115,0;-3.4402,9.3281,0;-.9043,3.6158,0;-1.5486,4.3806,0;-.2601,2.851,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;-3.1368,7.6165,0;-6.1047,7.0911,0;-8.3368,11.1041,0;-6.3615,11.4631,0;-5.4857,3.674,0;-2.8371,5.9102,0;-4.425,9.1547,0;-7.557,8.1626,0;-8.525,9.3075,0;-5.5668,9.8363,0;-6.2939,5.2923,0;-3.8359,4.4108,0;-.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;-9.2318,10.434,0;-9.4099,11.418,0;-9.8128,10.837,0;-7.388,11.9062,0;-6.6229,12.5502,0;-7.3275,12.6107,0;-4.4575,3.2349,0;-5.22,2.588,0;-4.5153,2.5302,0;-3.5269,9.8205,0;-3.3534,8.8357,0;-2.9477,9.4148,0;-1.2867,3.2937,0;-.5219,3.9379,0;-1.1662,4.7027,0;-1.931,4.0585,0;-.6425,2.5289,0;.1223,3.1731,0;-1.8104,5.4676,0;-2.5752,4.8233,0;1.1895,1.895,0;
Duplicates	CHEMBL5186872_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186872_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186872_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186872_p7.sdf