CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190133 (104222)

Formula C₁₆H₂₅NO₃

MW 279.38

InChIKey CMUQEPIYTHQKDV-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 3.882

PSA 58.56

MR 81.6022

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.81054

PM7_Total_Energy_ev -3375.42274

PM7_Electronic_Energy_ev -23634.91839

PM7_Dipole_Debye 3.32291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -0.43

PM7_COSMO_Area_square_ang 344.96

PM7_COSMO_Volue_cubic_ang 377.12

PM7_Electron_Affinity_ev 0.43

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 8.448

PM7_Global_Hardness_ev 4.224

PM7_Global_Softness_ev 0.23674242424242425

PM7_Chemical_Potential_ev -4.654

PM7_Electronigativity_ev 4.654

PM7_Back_Donation_Energy_ev -1.056

PM7_Electrophilicity_ev 2.563886837121212

OPENEYE_Name 4-hydroxy-3-methoxy-~{N}-octyl-benzamide

SMILES c1cc(c(cc1C(=O)NCCCCCCCC)OC)O

Canonical_SMILES CCCCCCCCNC(=O)c1ccc(c(c1)OC)O

InChI 1/C16H25NO3/c1-3-4-5-6-7-8-11-17-16(19)13-9-10-14(18)15(12-13)20-2/h9-10,12,18H,3-8,11H2,1-2H3,(H,17,19)/f/h17H

InChI_3D 1S/C16H25NO3/c1-3-4-5-6-7-8-11-17-16(19)13-9-10-14(18)15(12-13)20-2/h9-10,12,18H,3-8,11H2,1-2H3,(H,17,19)

AuxInfo 1/1/N:8,9,10,11,12,13,14,15,1,2,16,3,4,5,6,7,17,19,18,20/F:m/rA:45nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;s10;s11;s12;s13;s14;s15;s7s16;d7;s5;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;7.7017,3.3177,0;.866,3.5104,0;7.2005,2.4524,0;6.6992,1.5871,0;6.198,.7218,0;5.6967,-.1435,0;5.1954,-1.0088,0;4.3301,-.5075,0;3.4648,-.0063,0;2.5995,.495,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;7.2691,3.5683,0;8.1344,3.0671,0;7.9524,3.7504,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;7.6331,2.2018,0;6.7678,2.703,0;7.1319,1.3365,0;6.2666,1.8377,0;6.6306,.4712,0;5.7653,.9724,0;6.1294,-.3941,0;5.2641,.1071,0;5.6281,-1.2594,0;4.9448,-1.4414,0;4.0795,-.9402,0;4.5808,-.0749,0;3.2142,-.4389,0;3.7155,.4264,0;2.6003,.995,0;-2.1673,1.7489,0;

Duplicates ChEBI190133

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190133.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190133.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190133.sdf

Formula	C₁₆H₂₅NO₃
MW	279.38
InChIKey	CMUQEPIYTHQKDV-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	3.882
PSA	58.56
MR	81.6022
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.81054
PM7_Total_Energy_ev	-3375.42274
PM7_Electronic_Energy_ev	-23634.91839
PM7_Dipole_Debye	3.32291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-0.43
PM7_COSMO_Area_square_ang	344.96
PM7_COSMO_Volue_cubic_ang	377.12
PM7_Electron_Affinity_ev	0.43
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	8.448
PM7_Global_Hardness_ev	4.224
PM7_Global_Softness_ev	0.23674242424242425
PM7_Chemical_Potential_ev	-4.654
PM7_Electronigativity_ev	4.654
PM7_Back_Donation_Energy_ev	-1.056
PM7_Electrophilicity_ev	2.563886837121212
OPENEYE_Name	4-hydroxy-3-methoxy-~{N}-octyl-benzamide
SMILES	c1cc(c(cc1C(=O)NCCCCCCCC)OC)O
Canonical_SMILES	CCCCCCCCNC(=O)c1ccc(c(c1)OC)O
InChI	1/C16H25NO3/c1-3-4-5-6-7-8-11-17-16(19)13-9-10-14(18)15(12-13)20-2/h9-10,12,18H,3-8,11H2,1-2H3,(H,17,19)/f/h17H
InChI_3D	1S/C16H25NO3/c1-3-4-5-6-7-8-11-17-16(19)13-9-10-14(18)15(12-13)20-2/h9-10,12,18H,3-8,11H2,1-2H3,(H,17,19)
AuxInfo	1/1/N:8,9,10,11,12,13,14,15,1,2,16,3,4,5,6,7,17,19,18,20/F:m/rA:45nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;s10;s11;s12;s13;s14;s15;s7s16;d7;s5;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;7.7017,3.3177,0;.866,3.5104,0;7.2005,2.4524,0;6.6992,1.5871,0;6.198,.7218,0;5.6967,-.1435,0;5.1954,-1.0088,0;4.3301,-.5075,0;3.4648,-.0063,0;2.5995,.495,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;7.2691,3.5683,0;8.1344,3.0671,0;7.9524,3.7504,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;7.6331,2.2018,0;6.7678,2.703,0;7.1319,1.3365,0;6.2666,1.8377,0;6.6306,.4712,0;5.7653,.9724,0;6.1294,-.3941,0;5.2641,.1071,0;5.6281,-1.2594,0;4.9448,-1.4414,0;4.0795,-.9402,0;4.5808,-.0749,0;3.2142,-.4389,0;3.7155,.4264,0;2.6003,.995,0;-2.1673,1.7489,0;
Duplicates	ChEBI190133
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190133.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190133.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190133.sdf