CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106920_s0_t0 (7343)

Formula C₂₂H₂₁NO₇

MW 411.41

InChIKey JXRDAHBTYSIPAL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 2.937

PSA 87.97

MR 111.152

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.7566

PM7_Total_Energy_ev -5235.82437

PM7_Electronic_Energy_ev -43996.32675

PM7_Dipole_Debye 2.46001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.39

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 389.82

PM7_COSMO_Volue_cubic_ang 454.59

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 8.39

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -4.52

PM7_Electronigativity_ev 4.52

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 2.6395865633074935

OPENEYE_Name (17~{R})-17-(3,4,5-trimethoxyphenyl)-4,7,14-trioxa-11-azatetracyclo[8.7.0.0^{3,8}.0^{12,16}]heptadeca-1,3(8),9,11,15-pentaen-15-ol

SMILES c1c2c(cc3c1OCCO3)N=C4C(=C(OC4)O)C2c5cc(c(c(c5)OC)OC)OC

Canonical_SMILES COc1c(OC)cc(cc1OC)[C@H]1C2=C(O)OCC2=Nc2c1cc1OCCOc1c2

InChI 1/C22H21NO7/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/h6-9,19,24H,4-5,10H2,1-3H3

InChI_3D 1S/C22H21NO7/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/h6-9,19,24H,4-5,10H2,1-3H3/t19-/m1/s1

AuxInfo 1/0/N:20,21,22,17,18,2,3,1,4,16,6,5,7,15,8,9,10,11,19,13,12,14,23,27,28,29,30,24,25,26/E:(1,2)(6,7)(17,18)(25,26)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s3;d4s5;s1;s4d8;s2;d3;d10s11;;d13;s13;s15;;s17;s5s6s13;;;;s7d15;s8s17;s9s18;s14s16;s14;s10s20;s11s21;s12s22;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;/rC:2.6553,.517,0;3.6331,2.7901,0;2.3012,1.6781,0;2.656,-1.5176,0;3.5348,.0082,0;3.286,1.8522,0;3.5326,-1.0102,0;1.7714,.0106,0;1.7758,-1.0134,0;2.9888,3.5617,0;1.657,2.4497,0;1.9975,3.3954,0;5.2807,.0027,0;6.1428,.5093,0;5.2775,-1.0088,0;7.0184,-1.0088,0;;.0094,-1.028,0;4.4076,.5089,0;4.3216,4.6679,0;.0291,3.0413,0;1.7009,5.1019,0;4.4063,-1.5119,0;.8838,.5166,0;.8977,-1.5292,0;7.0184,-.0001,0;6.1406,1.5093,0;3.3359,4.4995,0;.6723,2.2756,0;1.3566,4.1631,0;2.6564,1.017,0;4.1258,2.875,0;2.1298,1.2084,0;2.6571,-2.0176,0;7.5184,-1.0088,0;7.0184,-1.5088,0;-.4917,-.0907,0;-.1741,.4687,0;-.1571,-1.4995,0;-.4838,-.9458,0;4.7298,.8912,0;4.4058,4.175,0;4.2375,5.1607,0;4.8145,4.752,0;.412,3.3629,0;-.3538,2.7197,0;-.2925,3.4242,0;2.1704,4.9297,0;1.2315,5.2741,0;1.8731,5.5713,0;5.7071,1.7584,0;

Duplicates CHEMBL106920_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106920_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106920_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106920_s0_t0.sdf

Formula	C₂₂H₂₁NO₇
MW	411.41
InChIKey	JXRDAHBTYSIPAL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	2.937
PSA	87.97
MR	111.152
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.7566
PM7_Total_Energy_ev	-5235.82437
PM7_Electronic_Energy_ev	-43996.32675
PM7_Dipole_Debye	2.46001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.39
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	389.82
PM7_COSMO_Volue_cubic_ang	454.59
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	8.39
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-4.52
PM7_Electronigativity_ev	4.52
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	2.6395865633074935
OPENEYE_Name	(17~{R})-17-(3,4,5-trimethoxyphenyl)-4,7,14-trioxa-11-azatetracyclo[8.7.0.0^{3,8}.0^{12,16}]heptadeca-1,3(8),9,11,15-pentaen-15-ol
SMILES	c1c2c(cc3c1OCCO3)N=C4C(=C(OC4)O)C2c5cc(c(c(c5)OC)OC)OC
Canonical_SMILES	COc1c(OC)cc(cc1OC)[C@H]1C2=C(O)OCC2=Nc2c1cc1OCCOc1c2
InChI	1/C22H21NO7/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/h6-9,19,24H,4-5,10H2,1-3H3
InChI_3D	1S/C22H21NO7/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/h6-9,19,24H,4-5,10H2,1-3H3/t19-/m1/s1
AuxInfo	1/0/N:20,21,22,17,18,2,3,1,4,16,6,5,7,15,8,9,10,11,19,13,12,14,23,27,28,29,30,24,25,26/E:(1,2)(6,7)(17,18)(25,26)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s3;d4s5;s1;s4d8;s2;d3;d10s11;;d13;s13;s15;;s17;s5s6s13;;;;s7d15;s8s17;s9s18;s14s16;s14;s10s20;s11s21;s12s22;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;/rC:2.6553,.517,0;3.6331,2.7901,0;2.3012,1.6781,0;2.656,-1.5176,0;3.5348,.0082,0;3.286,1.8522,0;3.5326,-1.0102,0;1.7714,.0106,0;1.7758,-1.0134,0;2.9888,3.5617,0;1.657,2.4497,0;1.9975,3.3954,0;5.2807,.0027,0;6.1428,.5093,0;5.2775,-1.0088,0;7.0184,-1.0088,0;;.0094,-1.028,0;4.4076,.5089,0;4.3216,4.6679,0;.0291,3.0413,0;1.7009,5.1019,0;4.4063,-1.5119,0;.8838,.5166,0;.8977,-1.5292,0;7.0184,-.0001,0;6.1406,1.5093,0;3.3359,4.4995,0;.6723,2.2756,0;1.3566,4.1631,0;2.6564,1.017,0;4.1258,2.875,0;2.1298,1.2084,0;2.6571,-2.0176,0;7.5184,-1.0088,0;7.0184,-1.5088,0;-.4917,-.0907,0;-.1741,.4687,0;-.1571,-1.4995,0;-.4838,-.9458,0;4.7298,.8912,0;4.4058,4.175,0;4.2375,5.1607,0;4.8145,4.752,0;.412,3.3629,0;-.3538,2.7197,0;-.2925,3.4242,0;2.1704,4.9297,0;1.2315,5.2741,0;1.8731,5.5713,0;5.7071,1.7584,0;
Duplicates	CHEMBL106920_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106920_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106920_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106920_s0_t0.sdf