CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106714_t1 (7110)

Formula C₂₂H₁₉NO₇

MW 409.39

InChIKey BCGJDJVZMKMBIF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 4.1506

PSA 92.41

MR 109.32

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.57223

PM7_Total_Energy_ev -5207.50379

PM7_Electronic_Energy_ev -42849.71868

PM7_Dipole_Debye 4.97735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.666

PM7_LUMO_Energy_ev -1.59

PM7_COSMO_Area_square_ang 380.29

PM7_COSMO_Volue_cubic_ang 444.75

PM7_Electron_Affinity_ev 1.59

PM7_Ionization_Energy_ev 7.666

PM7_Energy_Gap_ev 6.076

PM7_Global_Hardness_ev 3.038

PM7_Global_Softness_ev 0.32916392363396973

PM7_Chemical_Potential_ev -4.628

PM7_Electronigativity_ev 4.628

PM7_Back_Donation_Energy_ev -0.7595

PM7_Electrophilicity_ev 3.5250796576695196

OPENEYE_Name 17-(3,4,5-trimethoxyphenyl)-4,7,14-trioxa-11-azatetracyclo[8.7.0.0^{3,8}.0^{12,16}]heptadeca-1(17),2,8,10,12,15-hexaen-15-ol

SMILES c1c2c(c3c(coc3O)nc2cc4c1OCCO4)c5cc(c(c(c5)OC)OC)OC

Canonical_SMILES COc1c(OC)cc(cc1OC)c1c2cc3OCCOc3cc2nc2c1c(O)oc2

InChI 1/C22H19NO7/c1-25-17-6-11(7-18(26-2)21(17)27-3)19-12-8-15-16(29-5-4-28-15)9-13(12)23-14-10-30-22(24)20(14)19/h6-10,24H,4-5H2,1-3H3

InChI_3D 1S/C22H19NO7/c1-25-17-6-11(7-18(26-2)21(17)27-3)19-12-8-15-16(29-5-4-28-15)9-13(12)23-14-10-30-22(24)20(14)19/h6-10,24H,4-5H2,1-3H3

AuxInfo 1/0/N:20,21,22,18,19,2,3,1,4,17,6,5,9,15,10,11,12,13,7,8,14,16,23,24,28,29,30,25,26,27/E:(1,2)(6,7)(17,18)(25,26)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;s1;d2s3;d5s6;s7;s4s5;d1;d4s10;s2;d3;d12s13;s8;d8;d15;;s18;;;;d9s15;s16;s10s18;s11s19;s16s17;s12s20;s13s21;s14s22;s1;s2;s3;s4;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:2.6553,.517,0;5.2802,2.7544,0;3.5452,2.7584,0;2.656,-1.5176,0;3.5348,.0082,0;4.4116,2.2589,0;4.4076,.5089,0;5.2807,.0027,0;3.5326,-1.0102,0;1.7714,.0106,0;1.7758,-1.0134,0;5.2825,3.7596,0;3.5475,3.7636,0;4.4162,4.2693,0;5.2775,-1.0088,0;6.1428,.5093,0;7.0184,-1.0088,0;;.0094,-1.028,0;7.0146,3.7505,0;2.6805,5.263,0;5.2857,5.7673,0;4.4063,-1.5119,0;6.1406,1.5093,0;.8838,.5166,0;.8977,-1.5292,0;7.0184,-.0001,0;6.1512,4.2551,0;2.6812,4.263,0;4.4185,5.2693,0;2.6564,1.017,0;5.7123,2.5028,0;3.112,2.5087,0;2.6571,-2.0176,0;7.372,-1.3624,0;-.4917,-.0907,0;-.1741,.4687,0;-.1571,-1.4995,0;-.4838,-.9458,0;6.7623,3.3188,0;7.2668,4.1822,0;7.4463,3.4983,0;3.1805,5.2633,0;2.1805,5.2627,0;2.6802,5.763,0;5.0367,6.2009,0;5.5347,5.3337,0;5.7192,6.0163,0;6.5731,1.7602,0;

Duplicates CHEMBL106714_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106714_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106714_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106714_t1.sdf

Formula	C₂₂H₁₉NO₇
MW	409.39
InChIKey	BCGJDJVZMKMBIF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	4.1506
PSA	92.41
MR	109.32
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.57223
PM7_Total_Energy_ev	-5207.50379
PM7_Electronic_Energy_ev	-42849.71868
PM7_Dipole_Debye	4.97735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.666
PM7_LUMO_Energy_ev	-1.59
PM7_COSMO_Area_square_ang	380.29
PM7_COSMO_Volue_cubic_ang	444.75
PM7_Electron_Affinity_ev	1.59
PM7_Ionization_Energy_ev	7.666
PM7_Energy_Gap_ev	6.076
PM7_Global_Hardness_ev	3.038
PM7_Global_Softness_ev	0.32916392363396973
PM7_Chemical_Potential_ev	-4.628
PM7_Electronigativity_ev	4.628
PM7_Back_Donation_Energy_ev	-0.7595
PM7_Electrophilicity_ev	3.5250796576695196
OPENEYE_Name	17-(3,4,5-trimethoxyphenyl)-4,7,14-trioxa-11-azatetracyclo[8.7.0.0^{3,8}.0^{12,16}]heptadeca-1(17),2,8,10,12,15-hexaen-15-ol
SMILES	c1c2c(c3c(coc3O)nc2cc4c1OCCO4)c5cc(c(c(c5)OC)OC)OC
Canonical_SMILES	COc1c(OC)cc(cc1OC)c1c2cc3OCCOc3cc2nc2c1c(O)oc2
InChI	1/C22H19NO7/c1-25-17-6-11(7-18(26-2)21(17)27-3)19-12-8-15-16(29-5-4-28-15)9-13(12)23-14-10-30-22(24)20(14)19/h6-10,24H,4-5H2,1-3H3
InChI_3D	1S/C22H19NO7/c1-25-17-6-11(7-18(26-2)21(17)27-3)19-12-8-15-16(29-5-4-28-15)9-13(12)23-14-10-30-22(24)20(14)19/h6-10,24H,4-5H2,1-3H3
AuxInfo	1/0/N:20,21,22,18,19,2,3,1,4,17,6,5,9,15,10,11,12,13,7,8,14,16,23,24,28,29,30,25,26,27/E:(1,2)(6,7)(17,18)(25,26)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;s1;d2s3;d5s6;s7;s4s5;d1;d4s10;s2;d3;d12s13;s8;d8;d15;;s18;;;;d9s15;s16;s10s18;s11s19;s16s17;s12s20;s13s21;s14s22;s1;s2;s3;s4;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:2.6553,.517,0;5.2802,2.7544,0;3.5452,2.7584,0;2.656,-1.5176,0;3.5348,.0082,0;4.4116,2.2589,0;4.4076,.5089,0;5.2807,.0027,0;3.5326,-1.0102,0;1.7714,.0106,0;1.7758,-1.0134,0;5.2825,3.7596,0;3.5475,3.7636,0;4.4162,4.2693,0;5.2775,-1.0088,0;6.1428,.5093,0;7.0184,-1.0088,0;;.0094,-1.028,0;7.0146,3.7505,0;2.6805,5.263,0;5.2857,5.7673,0;4.4063,-1.5119,0;6.1406,1.5093,0;.8838,.5166,0;.8977,-1.5292,0;7.0184,-.0001,0;6.1512,4.2551,0;2.6812,4.263,0;4.4185,5.2693,0;2.6564,1.017,0;5.7123,2.5028,0;3.112,2.5087,0;2.6571,-2.0176,0;7.372,-1.3624,0;-.4917,-.0907,0;-.1741,.4687,0;-.1571,-1.4995,0;-.4838,-.9458,0;6.7623,3.3188,0;7.2668,4.1822,0;7.4463,3.4983,0;3.1805,5.2633,0;2.1805,5.2627,0;2.6802,5.763,0;5.0367,6.2009,0;5.5347,5.3337,0;5.7192,6.0163,0;6.5731,1.7602,0;
Duplicates	CHEMBL106714_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106714_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106714_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106714_t1.sdf