CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183518_s0_p0 (98329)

Formula C₁₈H₃₇NO₂

MW 299.5

InChIKey YUQFYQHUZOPVPH-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 17

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.93

logP 5.97

PSA 63.32

MR 93.1192

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.32527

PM7_Total_Energy_ev -3489.71279

PM7_Electronic_Energy_ev -24986.7833

PM7_Dipole_Debye 1.2803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.513

PM7_LUMO_Energy_ev 0.784

PM7_COSMO_Area_square_ang 420.73

PM7_COSMO_Volue_cubic_ang 441.77

PM7_Electron_Affinity_ev -0.784

PM7_Ionization_Energy_ev 9.513

PM7_Energy_Gap_ev 10.297

PM7_Global_Hardness_ev 5.1485

PM7_Global_Softness_ev 0.1942313295134505

PM7_Chemical_Potential_ev -4.3645

PM7_Electronigativity_ev 4.3645

PM7_Back_Donation_Energy_ev -1.287125

PM7_Electrophilicity_ev 1.8499427260367096

OPENEYE_Name (12~{S})-12-aminooctadecanoic acid

SMILES C(=O)(CCCCCCCCCCC(CCCCCC)N)O

Canonical_SMILES CCCCCC[C@@H](CCCCCCCCCCC(=O)O)N

InChI 1/C18H37NO2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17H,2-16,19H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H37NO2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17H,2-16,19H2,1H3,(H,20,21)/t17-/m0/s1

AuxInfo 1/1/N:2,4,6,8,11,10,12,9,13,7,14,15,5,16,17,3,18,1,19,20,21/E:(20,21)/F:2,4,6,8,11,10,12,9,13,7,14,15,5,16,17,3,18,1,19,21,20/rA:58cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s9;s10;s11;s12;s8;s13;s14;s15;s16s17;s18;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s21;/rC:;-8.5,-14.7224,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-7,-12.1244,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-6.5,-11.2583,0;-4.5,-7.7942,0;-6,-10.3923,0;-5,-8.6603,0;-5.5,-9.5263,0;-6.366,-9.0263,0;1,0,0;-.5,.866,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-5.067,-9.7763,0;-6.799,-9.2763,0;-6.366,-8.5263,0;-.25,1.299,0;

Duplicates ChEBI183518_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183518_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183518_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183518_s0_p0.sdf

Formula	C₁₈H₃₇NO₂
MW	299.5
InChIKey	YUQFYQHUZOPVPH-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	17
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.93
logP	5.97
PSA	63.32
MR	93.1192
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.32527
PM7_Total_Energy_ev	-3489.71279
PM7_Electronic_Energy_ev	-24986.7833
PM7_Dipole_Debye	1.2803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.513
PM7_LUMO_Energy_ev	0.784
PM7_COSMO_Area_square_ang	420.73
PM7_COSMO_Volue_cubic_ang	441.77
PM7_Electron_Affinity_ev	-0.784
PM7_Ionization_Energy_ev	9.513
PM7_Energy_Gap_ev	10.297
PM7_Global_Hardness_ev	5.1485
PM7_Global_Softness_ev	0.1942313295134505
PM7_Chemical_Potential_ev	-4.3645
PM7_Electronigativity_ev	4.3645
PM7_Back_Donation_Energy_ev	-1.287125
PM7_Electrophilicity_ev	1.8499427260367096
OPENEYE_Name	(12~{S})-12-aminooctadecanoic acid
SMILES	C(=O)(CCCCCCCCCCC(CCCCCC)N)O
Canonical_SMILES	CCCCCC[C@@H](CCCCCCCCCCC(=O)O)N
InChI	1/C18H37NO2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17H,2-16,19H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H37NO2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17H,2-16,19H2,1H3,(H,20,21)/t17-/m0/s1
AuxInfo	1/1/N:2,4,6,8,11,10,12,9,13,7,14,15,5,16,17,3,18,1,19,20,21/E:(20,21)/F:2,4,6,8,11,10,12,9,13,7,14,15,5,16,17,3,18,1,19,21,20/rA:58cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s9;s10;s11;s12;s8;s13;s14;s15;s16s17;s18;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s21;/rC:;-8.5,-14.7224,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-7,-12.1244,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-6.5,-11.2583,0;-4.5,-7.7942,0;-6,-10.3923,0;-5,-8.6603,0;-5.5,-9.5263,0;-6.366,-9.0263,0;1,0,0;-.5,.866,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-5.067,-9.7763,0;-6.799,-9.2763,0;-6.366,-8.5263,0;-.25,1.299,0;
Duplicates	ChEBI183518_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183518_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183518_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183518_s0_p0.sdf