CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107262_t1 (7740)

Formula C₂₂H₁₉NO₆

MW 393.4

InChIKey VNKKXVAAIKVHRN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 4.4482

PSA 82.17

MR 108.803

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.10519

PM7_Total_Energy_ev -4912.96852

PM7_Electronic_Energy_ev -40247.77536

PM7_Dipole_Debye 0.91671

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.743

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 372.37

PM7_COSMO_Volue_cubic_ang 438.17

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 7.743

PM7_Energy_Gap_ev 6.732

PM7_Global_Hardness_ev 3.366

PM7_Global_Softness_ev 0.29708853238265004

PM7_Chemical_Potential_ev -4.377

PM7_Electronigativity_ev 4.377

PM7_Back_Donation_Energy_ev -0.8415

PM7_Electrophilicity_ev 2.8458302139037435

OPENEYE_Name 8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-2-azatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(16),3,5,7,9,11(15)-hexaen-6-ol

SMILES c1c2c(c-3c(ccc3[nH]c2cc4c1OCO4)O)c5cc(c(c(c5)OC)OC)OC

Canonical_SMILES COc1c(OC)cc(cc1OC)c1c2cc3OCOc3cc2[nH]c2c1c(O)cc2

InChI 1/C22H19NO6/c1-25-18-6-11(7-19(26-2)22(18)27-3)20-12-8-16-17(29-10-28-16)9-14(12)23-13-4-5-15(24)21(13)20/h4-9,23-24H,10H2,1-3H3

InChI_3D 1S/C22H19NO6/c1-25-18-6-11(7-19(26-2)22(18)27-3)20-12-8-16-17(29-10-28-16)9-14(12)23-13-4-5-15(24)21(13)20/h4-9,23-24H,10H2,1-3H3

AuxInfo 1/0/N:20,21,22,17,18,2,3,1,4,19,6,5,15,9,16,10,11,12,13,7,8,14,23,24,27,28,29,25,26/E:(1,2)(6,7)(18,19)(25,26)/rA:48nCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s3;s5s6;d7;d4s5;s1;s4d10;s2;d3;d12s13;s8;s8;d15;d16s17;;;;;s9s15;s16;s10s19;s11s19;s12s20;s13s21;s14s22;s1;s2;s3;s4;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:-4.162,-.9852,0;-3.3034,-2.4846,0;-1.5684,-2.4927,0;-4.162,1.0324,0;-3.2957,-.4858,0;-2.4336,-1.9912,0;-2.4289,-.9912,0;-1.5555,-.4928,0;-3.2914,.523,0;-5.0327,-.4858,0;-5.0327,.5285,0;-3.3081,-3.4898,0;-1.5731,-3.4979,0;-2.4429,-4.0016,0;-1.5481,.5155,0;-.5987,-.8115,0;-.5868,.82,0;;-6.5938,.0214,0;-5.0401,-3.4766,0;.159,-3.5009,0;-3.3159,-5.4975,0;-2.4204,1.0264,0;-.2967,-1.7648,0;-5.9975,-.7992,0;-5.9974,.8422,0;-4.1779,-3.9832,0;-.7079,-3.9994,0;-2.4476,-5.0016,0;-4.1615,-1.4852,0;-3.7348,-2.232,0;-1.1346,-2.2441,0;-4.1608,1.5324,0;-.4288,1.2944,0;.5,-.0036,0;-6.9654,-.3132,0;-6.9654,.356,0;-5.2933,-3.9077,0;-4.7868,-3.0456,0;-5.4712,-3.2234,0;-.0903,-3.0674,0;.4082,-3.9343,0;.5924,-3.2516,0;-3.5639,-5.0633,0;-3.068,-5.9317,0;-3.7501,-5.7455,0;-2.419,1.5264,0;.1916,-1.8723,0;

Duplicates CHEMBL107262_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107262_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107262_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107262_t1.sdf

Formula	C₂₂H₁₉NO₆
MW	393.4
InChIKey	VNKKXVAAIKVHRN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	4.4482
PSA	82.17
MR	108.803
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.10519
PM7_Total_Energy_ev	-4912.96852
PM7_Electronic_Energy_ev	-40247.77536
PM7_Dipole_Debye	0.91671
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.743
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	372.37
PM7_COSMO_Volue_cubic_ang	438.17
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	7.743
PM7_Energy_Gap_ev	6.732
PM7_Global_Hardness_ev	3.366
PM7_Global_Softness_ev	0.29708853238265004
PM7_Chemical_Potential_ev	-4.377
PM7_Electronigativity_ev	4.377
PM7_Back_Donation_Energy_ev	-0.8415
PM7_Electrophilicity_ev	2.8458302139037435
OPENEYE_Name	8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-2-azatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(16),3,5,7,9,11(15)-hexaen-6-ol
SMILES	c1c2c(c-3c(ccc3[nH]c2cc4c1OCO4)O)c5cc(c(c(c5)OC)OC)OC
Canonical_SMILES	COc1c(OC)cc(cc1OC)c1c2cc3OCOc3cc2[nH]c2c1c(O)cc2
InChI	1/C22H19NO6/c1-25-18-6-11(7-19(26-2)22(18)27-3)20-12-8-16-17(29-10-28-16)9-14(12)23-13-4-5-15(24)21(13)20/h4-9,23-24H,10H2,1-3H3
InChI_3D	1S/C22H19NO6/c1-25-18-6-11(7-19(26-2)22(18)27-3)20-12-8-16-17(29-10-28-16)9-14(12)23-13-4-5-15(24)21(13)20/h4-9,23-24H,10H2,1-3H3
AuxInfo	1/0/N:20,21,22,17,18,2,3,1,4,19,6,5,15,9,16,10,11,12,13,7,8,14,23,24,27,28,29,25,26/E:(1,2)(6,7)(18,19)(25,26)/rA:48nCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s3;s5s6;d7;d4s5;s1;s4d10;s2;d3;d12s13;s8;s8;d15;d16s17;;;;;s9s15;s16;s10s19;s11s19;s12s20;s13s21;s14s22;s1;s2;s3;s4;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:-4.162,-.9852,0;-3.3034,-2.4846,0;-1.5684,-2.4927,0;-4.162,1.0324,0;-3.2957,-.4858,0;-2.4336,-1.9912,0;-2.4289,-.9912,0;-1.5555,-.4928,0;-3.2914,.523,0;-5.0327,-.4858,0;-5.0327,.5285,0;-3.3081,-3.4898,0;-1.5731,-3.4979,0;-2.4429,-4.0016,0;-1.5481,.5155,0;-.5987,-.8115,0;-.5868,.82,0;;-6.5938,.0214,0;-5.0401,-3.4766,0;.159,-3.5009,0;-3.3159,-5.4975,0;-2.4204,1.0264,0;-.2967,-1.7648,0;-5.9975,-.7992,0;-5.9974,.8422,0;-4.1779,-3.9832,0;-.7079,-3.9994,0;-2.4476,-5.0016,0;-4.1615,-1.4852,0;-3.7348,-2.232,0;-1.1346,-2.2441,0;-4.1608,1.5324,0;-.4288,1.2944,0;.5,-.0036,0;-6.9654,-.3132,0;-6.9654,.356,0;-5.2933,-3.9077,0;-4.7868,-3.0456,0;-5.4712,-3.2234,0;-.0903,-3.0674,0;.4082,-3.9343,0;.5924,-3.2516,0;-3.5639,-5.0633,0;-3.068,-5.9317,0;-3.7501,-5.7455,0;-2.419,1.5264,0;.1916,-1.8723,0;
Duplicates	CHEMBL107262_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107262_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107262_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107262_t1.sdf