CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6391_p7 (2796)

Formula C₁₉H₂₄NO₃

MW 314.4

InChIKey QTERLNHMRBRQSX-WDQLHXRHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.6106

PSA 44.3

MR 96.4654

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.67937

PM7_Total_Energy_ev -3722.48014

PM7_Electronic_Energy_ev -29934.41612

PM7_Dipole_Debye 10.1737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.394

PM7_LUMO_Energy_ev -3.308

PM7_COSMO_Area_square_ang 334.03

PM7_COSMO_Volue_cubic_ang 390.04

PM7_Electron_Affinity_ev 3.308

PM7_Ionization_Energy_ev 11.394

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -7.351

PM7_Electronigativity_ev 7.351

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 6.682809918377442

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

SMILES c1cc(cc-2c1CC[NH2+]CCc3c2cc(c(c3)OC)OC)OC

Canonical_SMILES COc1ccc2c(c1)c1cc(OC)c(cc1CC[NH2+]CC2)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/p+1/fC19H24NO3/h20H/q+1

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/p+1

AuxInfo 1/1/N:17,19,18,1,2,13,14,15,16,5,3,4,8,9,10,6,7,12,11,20,21,23,22/F:m/rA:47nCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;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;3.3574,-1.9024,0;2.7963,-2.1066,0;

Duplicates ChEBI6391_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6391_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6391_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6391_p7.sdf

Formula	C₁₉H₂₄NO₃
MW	314.4
InChIKey	QTERLNHMRBRQSX-WDQLHXRHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.6106
PSA	44.3
MR	96.4654
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.67937
PM7_Total_Energy_ev	-3722.48014
PM7_Electronic_Energy_ev	-29934.41612
PM7_Dipole_Debye	10.1737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.394
PM7_LUMO_Energy_ev	-3.308
PM7_COSMO_Area_square_ang	334.03
PM7_COSMO_Volue_cubic_ang	390.04
PM7_Electron_Affinity_ev	3.308
PM7_Ionization_Energy_ev	11.394
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-7.351
PM7_Electronigativity_ev	7.351
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	6.682809918377442
OPENEYE_Name	4,5,16-trimethoxy-10-azoniatricyclo[11.4.0.0^{2,7}]heptadeca-1(13),2,4,6,14,16-hexaene
SMILES	c1cc(cc-2c1CC[NH2+]CCc3c2cc(c(c3)OC)OC)OC
Canonical_SMILES	COc1ccc2c(c1)c1cc(OC)c(cc1CC[NH2+]CC2)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/p+1/fC19H24NO3/h20H/q+1
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/p+1
AuxInfo	1/1/N:17,19,18,1,2,13,14,15,16,5,3,4,8,9,10,6,7,12,11,20,21,23,22/F:m/rA:47nCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;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;3.3574,-1.9024,0;2.7963,-2.1066,0;
Duplicates	ChEBI6391_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6391_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6391_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6391_p7.sdf