CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182474 (97569)

Formula C₁₃H₁₉NO₃

MW 237.3

InChIKey ZQTJMIZZICSOBJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.1858

PSA 38.77

MR 66.9375

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.5335

PM7_Total_Energy_ev -2924.87599

PM7_Electronic_Energy_ev -19506.84645

PM7_Dipole_Debye 3.95078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.582

PM7_LUMO_Energy_ev -0.04

PM7_COSMO_Area_square_ang 275.75

PM7_COSMO_Volue_cubic_ang 305.08

PM7_Electron_Affinity_ev 0.04

PM7_Ionization_Energy_ev 8.582

PM7_Energy_Gap_ev 8.542

PM7_Global_Hardness_ev 4.271

PM7_Global_Softness_ev 0.23413720440177943

PM7_Chemical_Potential_ev -4.311

PM7_Electronigativity_ev 4.311

PM7_Back_Donation_Energy_ev -1.06775

PM7_Electrophilicity_ev 2.1756873097635214

OPENEYE_Name ~{N},~{N}-diethyl-3,4-dimethoxy-benzamide

SMILES c1cc(c(cc1C(=O)N(CC)CC)OC)OC

Canonical_SMILES CCN(C(=O)c1ccc(c(c1)OC)OC)CC

InChI 1/C13H19NO3/c1-5-14(6-2)13(15)10-7-8-11(16-3)12(9-10)17-4/h7-9H,5-6H2,1-4H3

InChI_3D 1S/C13H19NO3/c1-5-14(6-2)13(15)10-7-8-11(16-3)12(9-10)17-4/h7-9H,5-6H2,1-4H3

AuxInfo 1/0/N:8,9,10,11,12,13,1,2,3,4,5,6,7,14,15,16,17/E:(1,2)(5,6)/rA:36nCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;;s8;s9;s7s12s13;d7;s5s10;s6s11;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;3.2514,2.119,0;4.9791,-.8835,0;-2.3886,3.3732,0;.866,3.5104,0;3.25,1.119,0;4.1138,-.3822,0;3.2485,.119,0;2.3803,-1.3797,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.7514,2.1198,0;3.7514,2.1183,0;3.2522,2.619,0;5.2298,-.4508,0;4.7285,-1.3161,0;5.4118,-1.1341,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.75,1.1183,0;2.75,1.1198,0;4.3645,.0504,0;3.8632,-.8149,0;

Duplicates ChEBI182474

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182474.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182474.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182474.sdf

Formula	C₁₃H₁₉NO₃
MW	237.3
InChIKey	ZQTJMIZZICSOBJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.1858
PSA	38.77
MR	66.9375
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.5335
PM7_Total_Energy_ev	-2924.87599
PM7_Electronic_Energy_ev	-19506.84645
PM7_Dipole_Debye	3.95078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.582
PM7_LUMO_Energy_ev	-0.04
PM7_COSMO_Area_square_ang	275.75
PM7_COSMO_Volue_cubic_ang	305.08
PM7_Electron_Affinity_ev	0.04
PM7_Ionization_Energy_ev	8.582
PM7_Energy_Gap_ev	8.542
PM7_Global_Hardness_ev	4.271
PM7_Global_Softness_ev	0.23413720440177943
PM7_Chemical_Potential_ev	-4.311
PM7_Electronigativity_ev	4.311
PM7_Back_Donation_Energy_ev	-1.06775
PM7_Electrophilicity_ev	2.1756873097635214
OPENEYE_Name	~{N},~{N}-diethyl-3,4-dimethoxy-benzamide
SMILES	c1cc(c(cc1C(=O)N(CC)CC)OC)OC
Canonical_SMILES	CCN(C(=O)c1ccc(c(c1)OC)OC)CC
InChI	1/C13H19NO3/c1-5-14(6-2)13(15)10-7-8-11(16-3)12(9-10)17-4/h7-9H,5-6H2,1-4H3
InChI_3D	1S/C13H19NO3/c1-5-14(6-2)13(15)10-7-8-11(16-3)12(9-10)17-4/h7-9H,5-6H2,1-4H3
AuxInfo	1/0/N:8,9,10,11,12,13,1,2,3,4,5,6,7,14,15,16,17/E:(1,2)(5,6)/rA:36nCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;;s8;s9;s7s12s13;d7;s5s10;s6s11;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;3.2514,2.119,0;4.9791,-.8835,0;-2.3886,3.3732,0;.866,3.5104,0;3.25,1.119,0;4.1138,-.3822,0;3.2485,.119,0;2.3803,-1.3797,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.7514,2.1198,0;3.7514,2.1183,0;3.2522,2.619,0;5.2298,-.4508,0;4.7285,-1.3161,0;5.4118,-1.1341,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.75,1.1183,0;2.75,1.1198,0;4.3645,.0504,0;3.8632,-.8149,0;
Duplicates	ChEBI182474
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182474.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182474.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182474.sdf