CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108329_s0_t1 (8888)

Formula C₂₁H₁₉NO₇

MW 397.38

InChIKey HHUDONBLXDAMQK-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 1

ONatoms 8

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 4.1149

PSA 91.55

MR 106.247

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.08142

PM7_Total_Energy_ev -5085.39843

PM7_Electronic_Energy_ev -41693.68029

PM7_Dipole_Debye 3.26255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.015

PM7_LUMO_Energy_ev -0.216

PM7_COSMO_Area_square_ang 371.91

PM7_COSMO_Volue_cubic_ang 435.43

PM7_Electron_Affinity_ev 0.216

PM7_Ionization_Energy_ev 8.015

PM7_Energy_Gap_ev 7.799

PM7_Global_Hardness_ev 3.8995

PM7_Global_Softness_ev 0.25644313373509425

PM7_Chemical_Potential_ev -4.1155

PM7_Electronigativity_ev 4.1155

PM7_Back_Donation_Energy_ev -0.974875

PM7_Electrophilicity_ev 2.1717323054237725

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

SMILES c1c2c(cc3c1OCO3)Nc4c(c(oc4)O)C2c5cc(c(c(c5)OC)OC)OC

Canonical_SMILES COc1c(OC)cc(cc1OC)[C@@H]1c2cc3OCOc3cc2Nc2c1c(O)oc2

InChI 1/C21H19NO7/c1-24-16-4-10(5-17(25-2)20(16)26-3)18-11-6-14-15(29-9-28-14)7-12(11)22-13-8-27-21(23)19(13)18/h4-8,18,22-23H,9H2,1-3H3

InChI_3D 1S/C21H19NO7/c1-24-16-4-10(5-17(25-2)20(16)26-3)18-11-6-14-15(29-9-28-14)7-12(11)22-13-8-27-21(23)19(13)18/h4-8,18,22-23H,9H2,1-3H3/t18-/m1/s1

AuxInfo 1/0/N:19,20,21,2,3,1,4,16,17,6,5,7,15,8,9,10,11,18,13,12,14,22,26,27,28,29,25,23,24/E:(1,2)(4,5)(16,17)(24,25)/rA:48cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s3;d4s5;s1;s4d8;s2;d3;d10s11;;d13;s13;d15;;s5s6s13;;;;s7s15;s8s17;s9s17;s14s16;s14;s10s19;s11s20;s12s21;s1;s2;s3;s4;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s26;/rC:-2.4289,-.9912,0;-3.3807,-3.2641,0;-2.0522,-2.1482,0;-2.4204,1.0264,0;-3.2957,-.4858,0;-3.0364,-2.3252,0;-3.2914,.523,0;-1.5555,-.4928,0;-1.5481,.5155,0;-2.7342,-4.0338,0;-1.4057,-2.9179,0;-1.7434,-3.8646,0;-5.0327,-.4858,0;-5.9975,-.7992,0;-5.0327,.5285,0;-5.9974,.8422,0;;-4.162,-.9852,0;-4.0637,-5.1439,0;.224,-3.5046,0;-1.4418,-5.5702,0;-4.162,1.0324,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-6.3065,-1.7503,0;-3.0785,-4.9727,0;-.4215,-2.7408,0;-1.1002,-4.6303,0;-2.4312,-1.4912,0;-3.8732,-3.3505,0;-1.8821,-1.678,0;-2.419,1.5264,0;-6.1518,1.3178,0;.374,.3319,0;.3691,-.3373,0;-4.4828,-1.3688,0;-4.1494,-4.6513,0;-3.9781,-5.6365,0;-4.5563,-5.2295,0;-.1579,-3.8274,0;.5467,-3.8866,0;.6059,-3.1819,0;-1.9117,-5.3994,0;-.9718,-5.741,0;-1.6125,-6.0401,0;-4.1608,1.5324,0;-5.972,-2.1218,0;

Duplicates CHEMBL108329_s0_t1;CHEMBL239555_t1;CHEMBL390273_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108329_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108329_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108329_s0_t1.sdf

Formula	C₂₁H₁₉NO₇
MW	397.38
InChIKey	HHUDONBLXDAMQK-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	1
ONatoms	8
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	4.1149
PSA	91.55
MR	106.247
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.08142
PM7_Total_Energy_ev	-5085.39843
PM7_Electronic_Energy_ev	-41693.68029
PM7_Dipole_Debye	3.26255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.015
PM7_LUMO_Energy_ev	-0.216
PM7_COSMO_Area_square_ang	371.91
PM7_COSMO_Volue_cubic_ang	435.43
PM7_Electron_Affinity_ev	0.216
PM7_Ionization_Energy_ev	8.015
PM7_Energy_Gap_ev	7.799
PM7_Global_Hardness_ev	3.8995
PM7_Global_Softness_ev	0.25644313373509425
PM7_Chemical_Potential_ev	-4.1155
PM7_Electronigativity_ev	4.1155
PM7_Back_Donation_Energy_ev	-0.974875
PM7_Electrophilicity_ev	2.1717323054237725
OPENEYE_Name	(8~{R})-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(16),3,6,9,11(15)-pentaen-6-ol
SMILES	c1c2c(cc3c1OCO3)Nc4c(c(oc4)O)C2c5cc(c(c(c5)OC)OC)OC
Canonical_SMILES	COc1c(OC)cc(cc1OC)[C@@H]1c2cc3OCOc3cc2Nc2c1c(O)oc2
InChI	1/C21H19NO7/c1-24-16-4-10(5-17(25-2)20(16)26-3)18-11-6-14-15(29-9-28-14)7-12(11)22-13-8-27-21(23)19(13)18/h4-8,18,22-23H,9H2,1-3H3
InChI_3D	1S/C21H19NO7/c1-24-16-4-10(5-17(25-2)20(16)26-3)18-11-6-14-15(29-9-28-14)7-12(11)22-13-8-27-21(23)19(13)18/h4-8,18,22-23H,9H2,1-3H3/t18-/m1/s1
AuxInfo	1/0/N:19,20,21,2,3,1,4,16,17,6,5,7,15,8,9,10,11,18,13,12,14,22,26,27,28,29,25,23,24/E:(1,2)(4,5)(16,17)(24,25)/rA:48cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s3;d4s5;s1;s4d8;s2;d3;d10s11;;d13;s13;d15;;s5s6s13;;;;s7s15;s8s17;s9s17;s14s16;s14;s10s19;s11s20;s12s21;s1;s2;s3;s4;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s26;/rC:-2.4289,-.9912,0;-3.3807,-3.2641,0;-2.0522,-2.1482,0;-2.4204,1.0264,0;-3.2957,-.4858,0;-3.0364,-2.3252,0;-3.2914,.523,0;-1.5555,-.4928,0;-1.5481,.5155,0;-2.7342,-4.0338,0;-1.4057,-2.9179,0;-1.7434,-3.8646,0;-5.0327,-.4858,0;-5.9975,-.7992,0;-5.0327,.5285,0;-5.9974,.8422,0;;-4.162,-.9852,0;-4.0637,-5.1439,0;.224,-3.5046,0;-1.4418,-5.5702,0;-4.162,1.0324,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-6.3065,-1.7503,0;-3.0785,-4.9727,0;-.4215,-2.7408,0;-1.1002,-4.6303,0;-2.4312,-1.4912,0;-3.8732,-3.3505,0;-1.8821,-1.678,0;-2.419,1.5264,0;-6.1518,1.3178,0;.374,.3319,0;.3691,-.3373,0;-4.4828,-1.3688,0;-4.1494,-4.6513,0;-3.9781,-5.6365,0;-4.5563,-5.2295,0;-.1579,-3.8274,0;.5467,-3.8866,0;.6059,-3.1819,0;-1.9117,-5.3994,0;-.9718,-5.741,0;-1.6125,-6.0401,0;-4.1608,1.5324,0;-5.972,-2.1218,0;
Duplicates	CHEMBL108329_s0_t1;CHEMBL239555_t1;CHEMBL390273_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108329_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108329_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108329_s0_t1.sdf