CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6391_p0 (2795)

Formula C₁₉H₂₃NO₃

MW 313.4

InChIKey QTERLNHMRBRQSX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.3964

PSA 39.72

MR 95.5027

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.04808

PM7_Total_Energy_ev -3715.12852

PM7_Electronic_Energy_ev -29527.7811

PM7_Dipole_Debye 2.41454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.638

PM7_LUMO_Energy_ev -0.045

PM7_COSMO_Area_square_ang 330.94

PM7_COSMO_Volue_cubic_ang 389.81

PM7_Electron_Affinity_ev 0.045

PM7_Ionization_Energy_ev 8.638

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -4.3415

PM7_Electronigativity_ev 4.3415

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 2.193485656930059

OPENEYE_Name 4,5,16-trimethoxy-10-azatricyclo[11.4.0.0^{2,7}]heptadeca-1(13),2,4,6,14,16-hexaene

SMILES c1cc(cc-2c1CCNCCc3c2cc(c(c3)OC)OC)OC

Canonical_SMILES COc1ccc2c(c1)c1cc(OC)c(cc1CCNCC2)OC

InChI 1/C19H23NO3/c1-21-15-5-4-13-6-8-20-9-7-14-10-18(22-2)19(23-3)12-17(14)16(13)11-15/h4-5,10-12,20H,6-9H2,1-3H3

InChI_3D 1S/C19H23NO3/c1-21-15-5-4-13-6-8-20-9-7-14-10-18(22-2)19(23-3)12-17(14)16(13)11-15/h4-5,10-12,20H,6-9H2,1-3H3

AuxInfo 1/0/N:17,19,18,1,2,13,14,15,16,5,3,4,8,9,10,6,7,12,11,20,21,23,22/rA:46nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4s6;s1d6;d5s7;s2d3;s4;s5d11;s8;s9;s13;s14;;;;s15s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;-.5,.866,0;1,1.7321,0;2.266,2.1929,0;4.1454,1.5088,0;1.5,.866,0;2.4397,1.208,0;1,0,0;3.3794,.866,0;0,1.7321,0;3.0321,2.8356,0;3.9718,2.4936,0;1.1736,-.9848,0;3.8794,0,0;1.9397,-1.6276,0;3.7057,-.9848,0;-1.5,2.5981,0;1.7885,4.9011,0;4.5642,4.1212,0;2.9397,-1.6276,0;-.5,2.5981,0;2.7282,4.5591,0;4.7378,3.1364,0;-.25,-.433,0;-1,.866,0;1.25,2.1651,0;1.7962,2.3639,0;4.6153,1.3378,0;.9756,-1.4439,0;.677,-.9268,0;4.2225,.3637,0;4.3262,-.2244,0;2.0831,-2.1066,0;1.5219,-1.9024,0;4.2024,-.9268,0;3.9038,-1.4439,0;-1.5,2.0981,0;-2,2.5981,0;-1.5,3.0981,0;1.6175,4.4312,0;1.9595,5.3709,0;1.3187,5.0721,0;4.0718,4.0344,0;5.0566,4.208,0;4.4774,4.6136,0;3.1107,-2.0974,0;

Duplicates ChEBI6391_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6391_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6391_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6391_p0.sdf

Formula	C₁₉H₂₃NO₃
MW	313.4
InChIKey	QTERLNHMRBRQSX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.3964
PSA	39.72
MR	95.5027
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.04808
PM7_Total_Energy_ev	-3715.12852
PM7_Electronic_Energy_ev	-29527.7811
PM7_Dipole_Debye	2.41454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.638
PM7_LUMO_Energy_ev	-0.045
PM7_COSMO_Area_square_ang	330.94
PM7_COSMO_Volue_cubic_ang	389.81
PM7_Electron_Affinity_ev	0.045
PM7_Ionization_Energy_ev	8.638
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-4.3415
PM7_Electronigativity_ev	4.3415
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	2.193485656930059
OPENEYE_Name	4,5,16-trimethoxy-10-azatricyclo[11.4.0.0^{2,7}]heptadeca-1(13),2,4,6,14,16-hexaene
SMILES	c1cc(cc-2c1CCNCCc3c2cc(c(c3)OC)OC)OC
Canonical_SMILES	COc1ccc2c(c1)c1cc(OC)c(cc1CCNCC2)OC
InChI	1/C19H23NO3/c1-21-15-5-4-13-6-8-20-9-7-14-10-18(22-2)19(23-3)12-17(14)16(13)11-15/h4-5,10-12,20H,6-9H2,1-3H3
InChI_3D	1S/C19H23NO3/c1-21-15-5-4-13-6-8-20-9-7-14-10-18(22-2)19(23-3)12-17(14)16(13)11-15/h4-5,10-12,20H,6-9H2,1-3H3
AuxInfo	1/0/N:17,19,18,1,2,13,14,15,16,5,3,4,8,9,10,6,7,12,11,20,21,23,22/rA:46nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4s6;s1d6;d5s7;s2d3;s4;s5d11;s8;s9;s13;s14;;;;s15s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;-.5,.866,0;1,1.7321,0;2.266,2.1929,0;4.1454,1.5088,0;1.5,.866,0;2.4397,1.208,0;1,0,0;3.3794,.866,0;0,1.7321,0;3.0321,2.8356,0;3.9718,2.4936,0;1.1736,-.9848,0;3.8794,0,0;1.9397,-1.6276,0;3.7057,-.9848,0;-1.5,2.5981,0;1.7885,4.9011,0;4.5642,4.1212,0;2.9397,-1.6276,0;-.5,2.5981,0;2.7282,4.5591,0;4.7378,3.1364,0;-.25,-.433,0;-1,.866,0;1.25,2.1651,0;1.7962,2.3639,0;4.6153,1.3378,0;.9756,-1.4439,0;.677,-.9268,0;4.2225,.3637,0;4.3262,-.2244,0;2.0831,-2.1066,0;1.5219,-1.9024,0;4.2024,-.9268,0;3.9038,-1.4439,0;-1.5,2.0981,0;-2,2.5981,0;-1.5,3.0981,0;1.6175,4.4312,0;1.9595,5.3709,0;1.3187,5.0721,0;4.0718,4.0344,0;5.0566,4.208,0;4.4774,4.6136,0;3.1107,-2.0974,0;
Duplicates	ChEBI6391_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6391_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6391_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6391_p0.sdf