CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3458_p0 (1277)

Formula C₁₉H₁₉NO₅

MW 341.36

InChIKey FZXIOJQNDYKPCE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 2.8768

PSA 69.18

MR 95.1417

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.21458

PM7_Total_Energy_ev -4251.09305

PM7_Electronic_Energy_ev -33242.20018

PM7_Dipole_Debye 1.21942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.163

PM7_LUMO_Energy_ev -0.31

PM7_COSMO_Area_square_ang 329.7

PM7_COSMO_Volue_cubic_ang 372.85

PM7_Electron_Affinity_ev 0.31

PM7_Ionization_Energy_ev 8.163

PM7_Energy_Gap_ev 7.853

PM7_Global_Hardness_ev 3.9265

PM7_Global_Softness_ev 0.25467974022666495

PM7_Chemical_Potential_ev -4.2365

PM7_Electronigativity_ev 4.2365

PM7_Back_Donation_Energy_ev -0.981625

PM7_Electrophilicity_ev 2.2854873615178914

OPENEYE_Name (12~{S})-7,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol

SMILES c1c-2c(cc(c1OC)O)CC3c4c2c5c(c(c4CCN3)OC)OCO5

Canonical_SMILES COc1cc2c(cc1O)C[C@H]1c3c2c2OCOc2c(c3CCN1)OC

InChI 1/C19H19NO5/c1-22-14-7-11-9(6-13(14)21)5-12-15-10(3-4-20-12)17(23-2)19-18(16(11)15)24-8-25-19/h6-7,12,20-21H,3-5,8H2,1-2H3

InChI_3D 1S/C19H19NO5/c1-22-14-7-11-9(6-13(14)21)5-12-15-10(3-4-20-12)17(23-2)19-18(16(11)15)24-8-25-19/h6-7,12,20-21H,3-5,8H2,1-2H3/t12-/m0/s1

AuxInfo 1/0/N:18,19,14,15,13,2,1,16,5,7,3,17,11,10,6,4,12,8,9,20,23,24,25,21,22/rA:44cCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;d2s3;d4;s6;s4;d8;s1;s2d10;d7s9;s5;s7;s14;;s6s13;;;s15s17;s8s16;s9s16;s11;s10s18;s12s19;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s23;/rC:;1,1.732,0;-.5,.866,0;-1.5,.866,0;0,1.732,0;-2,1.7321,0;-3,1.7321,0;-2,0,0;-3,0,0;1,0,0;1.5,.866,0;-3.5,.866,0;-.5,2.5981,0;-3.5,2.5981,0;-3,3.4641,0;-2.5,-1.5388,0;-1.5,2.5981,0;2.5,-.866,0;-5,0,0;-2,3.4641,0;-1.691,-.9511,0;-3.309,-.9511,0;2.5,.866,0;1.5,-.866,0;-4.5,.866,0;-.25,-.433,0;1.25,2.1651,0;-.5868,3.0905,0;-.0302,2.7691,0;-3.883,2.2767,0;-3.883,2.9195,0;-3.4698,3.6351,0;-2.9132,3.9565,0;-2.1654,-1.9104,0;-2.8346,-1.9104,0;-2,2.5981,0;2.5,-.366,0;2.5,-1.366,0;3,-.866,0;-4.567,-.25,0;-5.433,.25,0;-5.25,-.433,0;-1.75,3.8971,0;2.75,1.299,0;

Duplicates ChEBI3458_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3458_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3458_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3458_p0.sdf

Formula	C₁₉H₁₉NO₅
MW	341.36
InChIKey	FZXIOJQNDYKPCE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	2.8768
PSA	69.18
MR	95.1417
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.21458
PM7_Total_Energy_ev	-4251.09305
PM7_Electronic_Energy_ev	-33242.20018
PM7_Dipole_Debye	1.21942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.163
PM7_LUMO_Energy_ev	-0.31
PM7_COSMO_Area_square_ang	329.7
PM7_COSMO_Volue_cubic_ang	372.85
PM7_Electron_Affinity_ev	0.31
PM7_Ionization_Energy_ev	8.163
PM7_Energy_Gap_ev	7.853
PM7_Global_Hardness_ev	3.9265
PM7_Global_Softness_ev	0.25467974022666495
PM7_Chemical_Potential_ev	-4.2365
PM7_Electronigativity_ev	4.2365
PM7_Back_Donation_Energy_ev	-0.981625
PM7_Electrophilicity_ev	2.2854873615178914
OPENEYE_Name	(12~{S})-7,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol
SMILES	c1c-2c(cc(c1OC)O)CC3c4c2c5c(c(c4CCN3)OC)OCO5
Canonical_SMILES	COc1cc2c(cc1O)C[C@H]1c3c2c2OCOc2c(c3CCN1)OC
InChI	1/C19H19NO5/c1-22-14-7-11-9(6-13(14)21)5-12-15-10(3-4-20-12)17(23-2)19-18(16(11)15)24-8-25-19/h6-7,12,20-21H,3-5,8H2,1-2H3
InChI_3D	1S/C19H19NO5/c1-22-14-7-11-9(6-13(14)21)5-12-15-10(3-4-20-12)17(23-2)19-18(16(11)15)24-8-25-19/h6-7,12,20-21H,3-5,8H2,1-2H3/t12-/m0/s1
AuxInfo	1/0/N:18,19,14,15,13,2,1,16,5,7,3,17,11,10,6,4,12,8,9,20,23,24,25,21,22/rA:44cCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;d2s3;d4;s6;s4;d8;s1;s2d10;d7s9;s5;s7;s14;;s6s13;;;s15s17;s8s16;s9s16;s11;s10s18;s12s19;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s23;/rC:;1,1.732,0;-.5,.866,0;-1.5,.866,0;0,1.732,0;-2,1.7321,0;-3,1.7321,0;-2,0,0;-3,0,0;1,0,0;1.5,.866,0;-3.5,.866,0;-.5,2.5981,0;-3.5,2.5981,0;-3,3.4641,0;-2.5,-1.5388,0;-1.5,2.5981,0;2.5,-.866,0;-5,0,0;-2,3.4641,0;-1.691,-.9511,0;-3.309,-.9511,0;2.5,.866,0;1.5,-.866,0;-4.5,.866,0;-.25,-.433,0;1.25,2.1651,0;-.5868,3.0905,0;-.0302,2.7691,0;-3.883,2.2767,0;-3.883,2.9195,0;-3.4698,3.6351,0;-2.9132,3.9565,0;-2.1654,-1.9104,0;-2.8346,-1.9104,0;-2,2.5981,0;2.5,-.366,0;2.5,-1.366,0;3,-.866,0;-4.567,-.25,0;-5.433,.25,0;-5.25,-.433,0;-1.75,3.8971,0;2.75,1.299,0;
Duplicates	ChEBI3458_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3458_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3458_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3458_p0.sdf