CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46932 (13733)

Formula C₁₈H₂₉NO₃

MW 307.43

InChIKey XJQPQKLURWNAAH-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 6

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 4.14

logP 4.4045

PSA 58.56

MR 90.9947

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.6185

PM7_Total_Energy_ev -3675.49273

PM7_Electronic_Energy_ev -29821.17987

PM7_Dipole_Debye 3.12095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -0.053

PM7_COSMO_Area_square_ang 337.21

PM7_COSMO_Volue_cubic_ang 431.56

PM7_Electron_Affinity_ev 0.053

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -4.3815

PM7_Electronigativity_ev 4.3815

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 2.2175744773016057

OPENEYE_Name ~{N}-[(4-hydroxy-3-methoxy-phenyl)methyl]-8-methyl-nonanamide

SMILES c1cc(c(cc1CNC(=O)CCCCCCC(C)C)OC)O

Canonical_SMILES COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O

InChI 1/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)

AuxInfo 1/1/N:8,9,10,15,14,16,13,17,12,1,2,3,11,18,4,5,6,7,19,21,20,22/E:(1,2)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;s7;s12;s13;s14;s15;s16;s8s9s17;s7s11;d7;s5;s6s10;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4648,-.0063,0;4.921,-5.4725,0;3.5545,-5.8365,0;.866,3.5104,0;1.7328,-.0038,0;4.3301,-.5075,0;5.1954,-1.0088,0;6.0607,-1.51,0;5.5595,-2.3753,0;5.0582,-3.2406,0;4.557,-4.1059,0;4.0557,-4.9712,0;2.5981,-.505,0;3.4663,.9937,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.1717,-5.0398,0;4.6704,-5.9051,0;5.3537,-5.7231,0;3.9871,-6.0872,0;3.1218,-5.5859,0;3.3038,-6.2692,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;4.5808,-.0749,0;4.0795,-.9402,0;5.4461,-.5761,0;4.9448,-1.4414,0;6.4934,-1.7607,0;6.3114,-1.0774,0;5.9921,-2.626,0;5.1268,-2.1247,0;5.4909,-3.4913,0;4.6256,-2.99,0;4.9896,-4.3566,0;4.1243,-3.8553,0;3.6231,-4.7206,0;2.5974,-1.005,0;-2.1673,1.7489,0;

Duplicates ChEBI46932

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46932.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46932.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46932.sdf

Formula	C₁₈H₂₉NO₃
MW	307.43
InChIKey	XJQPQKLURWNAAH-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	6
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	4.14
logP	4.4045
PSA	58.56
MR	90.9947
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.6185
PM7_Total_Energy_ev	-3675.49273
PM7_Electronic_Energy_ev	-29821.17987
PM7_Dipole_Debye	3.12095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-0.053
PM7_COSMO_Area_square_ang	337.21
PM7_COSMO_Volue_cubic_ang	431.56
PM7_Electron_Affinity_ev	0.053
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-4.3815
PM7_Electronigativity_ev	4.3815
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	2.2175744773016057
OPENEYE_Name	~{N}-[(4-hydroxy-3-methoxy-phenyl)methyl]-8-methyl-nonanamide
SMILES	c1cc(c(cc1CNC(=O)CCCCCCC(C)C)OC)O
Canonical_SMILES	COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O
InChI	1/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)
AuxInfo	1/1/N:8,9,10,15,14,16,13,17,12,1,2,3,11,18,4,5,6,7,19,21,20,22/E:(1,2)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;s7;s12;s13;s14;s15;s16;s8s9s17;s7s11;d7;s5;s6s10;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4648,-.0063,0;4.921,-5.4725,0;3.5545,-5.8365,0;.866,3.5104,0;1.7328,-.0038,0;4.3301,-.5075,0;5.1954,-1.0088,0;6.0607,-1.51,0;5.5595,-2.3753,0;5.0582,-3.2406,0;4.557,-4.1059,0;4.0557,-4.9712,0;2.5981,-.505,0;3.4663,.9937,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.1717,-5.0398,0;4.6704,-5.9051,0;5.3537,-5.7231,0;3.9871,-6.0872,0;3.1218,-5.5859,0;3.3038,-6.2692,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;4.5808,-.0749,0;4.0795,-.9402,0;5.4461,-.5761,0;4.9448,-1.4414,0;6.4934,-1.7607,0;6.3114,-1.0774,0;5.9921,-2.626,0;5.1268,-2.1247,0;5.4909,-3.4913,0;4.6256,-2.99,0;4.9896,-4.3566,0;4.1243,-3.8553,0;3.6231,-4.7206,0;2.5974,-1.005,0;-2.1673,1.7489,0;
Duplicates	ChEBI46932
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46932.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46932.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46932.sdf