CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104319 (4478)

Formula C₁₈H₂₄N₂O₃

MW 316.4

InChIKey FVYFGTFQXSZGQR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 3.9946

PSA 53.47

MR 90.549

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.24061

PM7_Total_Energy_ev -3792.2495

PM7_Electronic_Energy_ev -28931.55306

PM7_Dipole_Debye 4.66544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -1.23

PM7_COSMO_Area_square_ang 351.92

PM7_COSMO_Volue_cubic_ang 388.65

PM7_Electron_Affinity_ev 1.23

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 7.576

PM7_Global_Hardness_ev 3.788

PM7_Global_Softness_ev 0.26399155227032733

PM7_Chemical_Potential_ev -5.018

PM7_Electronigativity_ev 5.018

PM7_Back_Donation_Energy_ev -0.947

PM7_Electrophilicity_ev 3.323696409714889

OPENEYE_Name 2-(4-ethylcyclohexoxy)-6,7-dimethoxy-quinoxaline

SMILES c1c2c(cc(c1OC)OC)nc(cn2)OC3CCC(CC3)CC

Canonical_SMILES CC[C@@H]1CC[C@H](CC1)Oc1cnc2c(n1)cc(c(c2)OC)OC

InChI 1/C18H24N2O3/c1-4-12-5-7-13(8-6-12)23-18-11-19-14-9-16(21-2)17(22-3)10-15(14)20-18/h9-13H,4-8H2,1-3H3

InChI_3D 1S/C18H24N2O3/c1-4-12-5-7-13(8-6-12)23-18-11-19-14-9-16(21-2)17(22-3)10-15(14)20-18/h9-13H,4-8H2,1-3H3/t12-,13-

AuxInfo 1/0/N:15,16,17,18,9,10,11,12,1,2,3,13,14,4,5,6,7,8,19,20,21,22,23/E:(5,6)(7,8)/rA:47nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;;s9;s10;s9s10;s11s12;;;;s13s15;d3s4;s5d8;s6s16;s7s17;s8s14;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;;0,-1.0057,0;3.4748,-1.0035,0;7.1934,-1.7486,0;7.4982,-.0406,0;6.2038,-1.572,0;6.5086,.136,0;7.8355,-.982,0;5.8564,-.6288,0;10.2213,.3857,0;-1.732,-.005,0;-.8639,-2.5069,0;9.3537,-.1116,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8675,.4975,0;-.8653,-1.5069,0;4.3408,-1.5036,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;7.6263,-1.9987,0;7.0218,-2.2183,0;7.4997,.4594,0;7.9909,.0443,0;6.2037,-2.072,0;5.7116,-1.6597,0;6.0771,.3886,0;6.6815,.6052,0;8.1565,-1.3654,0;5.5366,-.2445,0;9.9726,.8195,0;10.47,-.0481,0;10.6551,.6344,0;-1.9833,.4273,0;-2.1643,-.2563,0;-1.4808,-.4373,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.8632,-3.0069,0;9.1051,.3221,0;9.6024,-.5454,0;

Duplicates CHEMBL104319

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104319.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104319.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104319.sdf

Formula	C₁₈H₂₄N₂O₃
MW	316.4
InChIKey	FVYFGTFQXSZGQR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	3.9946
PSA	53.47
MR	90.549
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.24061
PM7_Total_Energy_ev	-3792.2495
PM7_Electronic_Energy_ev	-28931.55306
PM7_Dipole_Debye	4.66544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-1.23
PM7_COSMO_Area_square_ang	351.92
PM7_COSMO_Volue_cubic_ang	388.65
PM7_Electron_Affinity_ev	1.23
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	7.576
PM7_Global_Hardness_ev	3.788
PM7_Global_Softness_ev	0.26399155227032733
PM7_Chemical_Potential_ev	-5.018
PM7_Electronigativity_ev	5.018
PM7_Back_Donation_Energy_ev	-0.947
PM7_Electrophilicity_ev	3.323696409714889
OPENEYE_Name	2-(4-ethylcyclohexoxy)-6,7-dimethoxy-quinoxaline
SMILES	c1c2c(cc(c1OC)OC)nc(cn2)OC3CCC(CC3)CC
Canonical_SMILES	CC[C@@H]1CC[C@H](CC1)Oc1cnc2c(n1)cc(c(c2)OC)OC
InChI	1/C18H24N2O3/c1-4-12-5-7-13(8-6-12)23-18-11-19-14-9-16(21-2)17(22-3)10-15(14)20-18/h9-13H,4-8H2,1-3H3
InChI_3D	1S/C18H24N2O3/c1-4-12-5-7-13(8-6-12)23-18-11-19-14-9-16(21-2)17(22-3)10-15(14)20-18/h9-13H,4-8H2,1-3H3/t12-,13-
AuxInfo	1/0/N:15,16,17,18,9,10,11,12,1,2,3,13,14,4,5,6,7,8,19,20,21,22,23/E:(5,6)(7,8)/rA:47nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;;s9;s10;s9s10;s11s12;;;;s13s15;d3s4;s5d8;s6s16;s7s17;s8s14;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;;0,-1.0057,0;3.4748,-1.0035,0;7.1934,-1.7486,0;7.4982,-.0406,0;6.2038,-1.572,0;6.5086,.136,0;7.8355,-.982,0;5.8564,-.6288,0;10.2213,.3857,0;-1.732,-.005,0;-.8639,-2.5069,0;9.3537,-.1116,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8675,.4975,0;-.8653,-1.5069,0;4.3408,-1.5036,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;7.6263,-1.9987,0;7.0218,-2.2183,0;7.4997,.4594,0;7.9909,.0443,0;6.2037,-2.072,0;5.7116,-1.6597,0;6.0771,.3886,0;6.6815,.6052,0;8.1565,-1.3654,0;5.5366,-.2445,0;9.9726,.8195,0;10.47,-.0481,0;10.6551,.6344,0;-1.9833,.4273,0;-2.1643,-.2563,0;-1.4808,-.4373,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.8632,-3.0069,0;9.1051,.3221,0;9.6024,-.5454,0;
Duplicates	CHEMBL104319
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104319.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104319.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104319.sdf