CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183792 (98578)

Formula C₁₈H₁₉N₃O₄

MW 341.37

InChIKey LHXMFSZYBCQLPO-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 2.0328

PSA 72.92

MR 93.5102

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.62782

PM7_Total_Energy_ev -4205.65356

PM7_Electronic_Energy_ev -30210.18413

PM7_Dipole_Debye 2.67128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -0.417

PM7_COSMO_Area_square_ang 358.78

PM7_COSMO_Volue_cubic_ang 390.26

PM7_Electron_Affinity_ev 0.417

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 8.397

PM7_Global_Hardness_ev 4.1985

PM7_Global_Softness_ev 0.23818030248898417

PM7_Chemical_Potential_ev -4.6155

PM7_Electronigativity_ev 4.6155

PM7_Back_Donation_Energy_ev -1.049625

PM7_Electrophilicity_ev 2.5369584673097534

OPENEYE_Name ~{N}-(1,3-benzodioxol-5-ylmethyl)-6-morpholino-pyridine-3-carboxamide

SMILES c1cc(ncc1C(=O)NCc2ccc3c(c2)OCO3)N4CCOCC4

Canonical_SMILES O=C(c1ccc(nc1)N1CCOCC1)NCc1ccc2c(c1)OCO2

InChI 1/C18H19N3O4/c22-18(20-10-13-1-3-15-16(9-13)25-12-24-15)14-2-4-17(19-11-14)21-5-7-23-8-6-21/h1-4,9,11H,5-8,10,12H2,(H,20,22)/f/h20H

InChI_3D 1S/C18H19N3O4/c22-18(20-10-13-1-3-15-16(9-13)25-12-24-15)14-2-4-17(19-11-14)21-5-7-23-8-6-21/h1-4,9,11H,5-8,10,12H2,(H,20,22)

AuxInfo 1/1/N:2,1,3,4,13,14,15,16,5,18,6,17,8,7,9,10,11,12,19,21,20,22,25,23,24/E:(5,6)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d6;s2d5;s3;s5d9;s4;s7;;;s13;s14;;s8;s6d11;s11s13s14;s12s18;d12;s9s17;s10s17;s15s16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;5.2026,-.0071,0;6.0751,-.5074,0;-.8675,.4975,0;4.3301,-1.5082,0;.8675,1.5027,0;.8675,.4975,0;4.3301,-.5075,0;6.0663,-1.513,0;5.1927,-2.0141,0;-.8675,1.5027,0;1.7328,-.0038,0;-2.5981,1.4951,0;-1.735,3.0002,0;-3.4701,1.9951,0;-2.6071,3.5002,0;6.4006,-3.1079,0;3.4648,-.0063,0;0,2.0104,0;-1.735,2.0001,0;2.5995,.495,0;1.7313,-1.0038,0;6.8126,-2.1891,0;5.3992,-2.9998,0;-3.479,3.0002,0;0,-.5,0;5.2026,.4929,0;6.5088,-.2586,0;-1.3001,.2469,0;3.8962,-1.7567,0;1.3012,1.7514,0;-2.2748,1.1136,0;-2.918,1.1108,0;-1.565,3.4704,0;-1.2426,2.9139,0;-3.6388,1.5244,0;-3.9631,2.0785,0;-2.9281,3.8835,0;-2.286,3.8835,0;6.8757,-3.2638,0;6.2952,-3.5967,0;3.2142,-.4389,0;3.7155,.4264,0;2.6003,.995,0;

Duplicates ChEBI183792

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183792.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183792.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183792.sdf

Formula	C₁₈H₁₉N₃O₄
MW	341.37
InChIKey	LHXMFSZYBCQLPO-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	2.0328
PSA	72.92
MR	93.5102
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.62782
PM7_Total_Energy_ev	-4205.65356
PM7_Electronic_Energy_ev	-30210.18413
PM7_Dipole_Debye	2.67128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-0.417
PM7_COSMO_Area_square_ang	358.78
PM7_COSMO_Volue_cubic_ang	390.26
PM7_Electron_Affinity_ev	0.417
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	8.397
PM7_Global_Hardness_ev	4.1985
PM7_Global_Softness_ev	0.23818030248898417
PM7_Chemical_Potential_ev	-4.6155
PM7_Electronigativity_ev	4.6155
PM7_Back_Donation_Energy_ev	-1.049625
PM7_Electrophilicity_ev	2.5369584673097534
OPENEYE_Name	~{N}-(1,3-benzodioxol-5-ylmethyl)-6-morpholino-pyridine-3-carboxamide
SMILES	c1cc(ncc1C(=O)NCc2ccc3c(c2)OCO3)N4CCOCC4
Canonical_SMILES	O=C(c1ccc(nc1)N1CCOCC1)NCc1ccc2c(c1)OCO2
InChI	1/C18H19N3O4/c22-18(20-10-13-1-3-15-16(9-13)25-12-24-15)14-2-4-17(19-11-14)21-5-7-23-8-6-21/h1-4,9,11H,5-8,10,12H2,(H,20,22)/f/h20H
InChI_3D	1S/C18H19N3O4/c22-18(20-10-13-1-3-15-16(9-13)25-12-24-15)14-2-4-17(19-11-14)21-5-7-23-8-6-21/h1-4,9,11H,5-8,10,12H2,(H,20,22)
AuxInfo	1/1/N:2,1,3,4,13,14,15,16,5,18,6,17,8,7,9,10,11,12,19,21,20,22,25,23,24/E:(5,6)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d6;s2d5;s3;s5d9;s4;s7;;;s13;s14;;s8;s6d11;s11s13s14;s12s18;d12;s9s17;s10s17;s15s16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;5.2026,-.0071,0;6.0751,-.5074,0;-.8675,.4975,0;4.3301,-1.5082,0;.8675,1.5027,0;.8675,.4975,0;4.3301,-.5075,0;6.0663,-1.513,0;5.1927,-2.0141,0;-.8675,1.5027,0;1.7328,-.0038,0;-2.5981,1.4951,0;-1.735,3.0002,0;-3.4701,1.9951,0;-2.6071,3.5002,0;6.4006,-3.1079,0;3.4648,-.0063,0;0,2.0104,0;-1.735,2.0001,0;2.5995,.495,0;1.7313,-1.0038,0;6.8126,-2.1891,0;5.3992,-2.9998,0;-3.479,3.0002,0;0,-.5,0;5.2026,.4929,0;6.5088,-.2586,0;-1.3001,.2469,0;3.8962,-1.7567,0;1.3012,1.7514,0;-2.2748,1.1136,0;-2.918,1.1108,0;-1.565,3.4704,0;-1.2426,2.9139,0;-3.6388,1.5244,0;-3.9631,2.0785,0;-2.9281,3.8835,0;-2.286,3.8835,0;6.8757,-3.2638,0;6.2952,-3.5967,0;3.2142,-.4389,0;3.7155,.4264,0;2.6003,.995,0;
Duplicates	ChEBI183792
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183792.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183792.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183792.sdf