CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177588 (93849)

Formula C₁₈H₂₁NO₂

MW 283.37

InChIKey NUTAQRYCLMZJIK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 3.5995

PSA 29.54

MR 84.111

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.71937

PM7_Total_Energy_ev -3269.80542

PM7_Electronic_Energy_ev -23720.82828

PM7_Dipole_Debye 4.19609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.371

PM7_LUMO_Energy_ev -0.291

PM7_COSMO_Area_square_ang 332.23

PM7_COSMO_Volue_cubic_ang 375.56

PM7_Electron_Affinity_ev 0.291

PM7_Ionization_Energy_ev 9.371

PM7_Energy_Gap_ev 9.08

PM7_Global_Hardness_ev 4.54

PM7_Global_Softness_ev 0.22026431718061673

PM7_Chemical_Potential_ev -4.831

PM7_Electronigativity_ev 4.831

PM7_Back_Donation_Energy_ev -1.135

PM7_Electrophilicity_ev 2.570326101321586

OPENEYE_Name ~{N}-benzyloxy-~{N}-(3-phenylpropyl)acetamide

SMILES c1ccc(cc1)CCCN(C(=O)C)OCc2ccccc2

Canonical_SMILES CC(=O)N(OCc1ccccc1)CCCc1ccccc1

InChI 1/C18H21NO2/c1-16(20)19(21-15-18-11-6-3-7-12-18)14-8-13-17-9-4-2-5-10-17/h2-7,9-12H,8,13-15H2,1H3

InChI_3D 1S/C18H21NO2/c1-16(20)19(21-15-18-11-6-3-7-12-18)14-8-13-17-9-4-2-5-10-17/h2-7,9-12H,8,13-15H2,1H3

AuxInfo 1/0/N:14,1,2,3,4,5,6,17,7,8,9,10,15,18,16,13,11,12,19,20,21/E:(4,5)(6,7)(9,10)(11,12)/rA:42nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s11;s12;s15;s17;s13s18;d13;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-4.3391,4.5052,0;-.8675,.4975,0;.8675,.4975,0;-3.4745,4.0027,0;-4.342,5.5052,0;-.8675,1.5027,0;.8675,1.5027,0;-2.604,4.5053,0;-3.4715,6.0078,0;0,2.0104,0;-2.5981,5.5104,0;.866,6.5104,0;.866,7.5104,0;0,3.0104,0;-1.7321,6.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;1.7321,6.0104,0;-.866,6.5104,0;0,-.5,0;-4.7721,4.2552,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4753,3.5027,0;-4.7754,5.7546,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1717,4.254,0;-3.473,6.5078,0;1.366,7.5104,0;.366,7.5104,0;.866,8.0104,0;-.5,3.0104,0;.5,3.0104,0;-1.4821,5.5774,0;-1.9821,6.4434,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;

Duplicates ChEBI177588

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177588.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177588.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177588.sdf

Formula	C₁₈H₂₁NO₂
MW	283.37
InChIKey	NUTAQRYCLMZJIK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	3.5995
PSA	29.54
MR	84.111
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.71937
PM7_Total_Energy_ev	-3269.80542
PM7_Electronic_Energy_ev	-23720.82828
PM7_Dipole_Debye	4.19609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.371
PM7_LUMO_Energy_ev	-0.291
PM7_COSMO_Area_square_ang	332.23
PM7_COSMO_Volue_cubic_ang	375.56
PM7_Electron_Affinity_ev	0.291
PM7_Ionization_Energy_ev	9.371
PM7_Energy_Gap_ev	9.08
PM7_Global_Hardness_ev	4.54
PM7_Global_Softness_ev	0.22026431718061673
PM7_Chemical_Potential_ev	-4.831
PM7_Electronigativity_ev	4.831
PM7_Back_Donation_Energy_ev	-1.135
PM7_Electrophilicity_ev	2.570326101321586
OPENEYE_Name	~{N}-benzyloxy-~{N}-(3-phenylpropyl)acetamide
SMILES	c1ccc(cc1)CCCN(C(=O)C)OCc2ccccc2
Canonical_SMILES	CC(=O)N(OCc1ccccc1)CCCc1ccccc1
InChI	1/C18H21NO2/c1-16(20)19(21-15-18-11-6-3-7-12-18)14-8-13-17-9-4-2-5-10-17/h2-7,9-12H,8,13-15H2,1H3
InChI_3D	1S/C18H21NO2/c1-16(20)19(21-15-18-11-6-3-7-12-18)14-8-13-17-9-4-2-5-10-17/h2-7,9-12H,8,13-15H2,1H3
AuxInfo	1/0/N:14,1,2,3,4,5,6,17,7,8,9,10,15,18,16,13,11,12,19,20,21/E:(4,5)(6,7)(9,10)(11,12)/rA:42nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s11;s12;s15;s17;s13s18;d13;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-4.3391,4.5052,0;-.8675,.4975,0;.8675,.4975,0;-3.4745,4.0027,0;-4.342,5.5052,0;-.8675,1.5027,0;.8675,1.5027,0;-2.604,4.5053,0;-3.4715,6.0078,0;0,2.0104,0;-2.5981,5.5104,0;.866,6.5104,0;.866,7.5104,0;0,3.0104,0;-1.7321,6.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;1.7321,6.0104,0;-.866,6.5104,0;0,-.5,0;-4.7721,4.2552,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4753,3.5027,0;-4.7754,5.7546,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1717,4.254,0;-3.473,6.5078,0;1.366,7.5104,0;.366,7.5104,0;.866,8.0104,0;-.5,3.0104,0;.5,3.0104,0;-1.4821,5.5774,0;-1.9821,6.4434,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;
Duplicates	ChEBI177588
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177588.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177588.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177588.sdf