CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181003 (96725)

Formula C₁₂H₁₇NO₂

MW 207.27

InChIKey HCJXEOFLVIFFDG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.1772

PSA 29.54

MR 60.4455

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.18986

PM7_Total_Energy_ev -2480.21691

PM7_Electronic_Energy_ev -15569.01896

PM7_Dipole_Debye 4.75791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -0.01

PM7_COSMO_Area_square_ang 249.7

PM7_COSMO_Volue_cubic_ang 272.66

PM7_Electron_Affinity_ev 0.01

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 9.114

PM7_Global_Hardness_ev 4.557

PM7_Global_Softness_ev 0.21944261575597981

PM7_Chemical_Potential_ev -4.567

PM7_Electronigativity_ev 4.567

PM7_Back_Donation_Energy_ev -1.13925

PM7_Electrophilicity_ev 2.288510972130788

OPENEYE_Name ~{N},~{N}-diethyl-4-methoxy-benzamide

SMILES c1cc(ccc1C(=O)N(CC)CC)OC

Canonical_SMILES CCN(C(=O)c1ccc(cc1)OC)CC

InChI 1/C12H17NO2/c1-4-13(5-2)12(14)10-6-8-11(15-3)9-7-10/h6-9H,4-5H2,1-3H3

InChI_3D 1S/C12H17NO2/c1-4-13(5-2)12(14)10-6-8-11(15-3)9-7-10/h6-9H,4-5H2,1-3H3

AuxInfo 1/0/N:8,9,10,11,12,1,2,3,4,5,6,7,13,14,15/E:(1,2)(4,5)(6,7)(8,9)/rA:32nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8;s9;s7s11s12;d7;s6s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;.866,-4.25,0;2.5981,-1.25,0;-.866,3.5104,0;.866,-3.25,0;1.7321,-1.75,0;.866,-2.25,0;-.866,-2.25,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,-4.25,0;.866,-4.75,0;.366,-4.25,0;2.8481,-1.683,0;2.3481,-.817,0;3.0311,-1,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.366,-3.25,0;.366,-3.25,0;1.4821,-1.317,0;1.9821,-2.183,0;

Duplicates ChEBI181003

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181003.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181003.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181003.sdf

Formula	C₁₂H₁₇NO₂
MW	207.27
InChIKey	HCJXEOFLVIFFDG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.1772
PSA	29.54
MR	60.4455
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.18986
PM7_Total_Energy_ev	-2480.21691
PM7_Electronic_Energy_ev	-15569.01896
PM7_Dipole_Debye	4.75791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-0.01
PM7_COSMO_Area_square_ang	249.7
PM7_COSMO_Volue_cubic_ang	272.66
PM7_Electron_Affinity_ev	0.01
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	9.114
PM7_Global_Hardness_ev	4.557
PM7_Global_Softness_ev	0.21944261575597981
PM7_Chemical_Potential_ev	-4.567
PM7_Electronigativity_ev	4.567
PM7_Back_Donation_Energy_ev	-1.13925
PM7_Electrophilicity_ev	2.288510972130788
OPENEYE_Name	~{N},~{N}-diethyl-4-methoxy-benzamide
SMILES	c1cc(ccc1C(=O)N(CC)CC)OC
Canonical_SMILES	CCN(C(=O)c1ccc(cc1)OC)CC
InChI	1/C12H17NO2/c1-4-13(5-2)12(14)10-6-8-11(15-3)9-7-10/h6-9H,4-5H2,1-3H3
InChI_3D	1S/C12H17NO2/c1-4-13(5-2)12(14)10-6-8-11(15-3)9-7-10/h6-9H,4-5H2,1-3H3
AuxInfo	1/0/N:8,9,10,11,12,1,2,3,4,5,6,7,13,14,15/E:(1,2)(4,5)(6,7)(8,9)/rA:32nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8;s9;s7s11s12;d7;s6s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;.866,-4.25,0;2.5981,-1.25,0;-.866,3.5104,0;.866,-3.25,0;1.7321,-1.75,0;.866,-2.25,0;-.866,-2.25,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,-4.25,0;.866,-4.75,0;.366,-4.25,0;2.8481,-1.683,0;2.3481,-.817,0;3.0311,-1,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.366,-3.25,0;.366,-3.25,0;1.4821,-1.317,0;1.9821,-2.183,0;
Duplicates	ChEBI181003
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181003.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181003.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181003.sdf