CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183518_s0_p7 (98330)

Formula C₁₈H₃₇NO₂

MW 299.5

InChIKey YUQFYQHUZOPVPH-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 58

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.64

logP 4.5529

PSA 64.94

MR 94.3769

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.3913

PM7_Total_Energy_ev -3485.63457

PM7_Electronic_Energy_ev -25053.30732

PM7_Dipole_Debye 71.66554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.398

PM7_LUMO_Energy_ev -2.566

PM7_COSMO_Area_square_ang 419.63

PM7_COSMO_Volue_cubic_ang 441.75

PM7_Electron_Affinity_ev 2.566

PM7_Ionization_Energy_ev 5.398

PM7_Energy_Gap_ev 2.832

PM7_Global_Hardness_ev 1.416

PM7_Global_Softness_ev 0.7062146892655368

PM7_Chemical_Potential_ev -3.982

PM7_Electronigativity_ev 3.982

PM7_Back_Donation_Energy_ev -0.354

PM7_Electrophilicity_ev 5.598984463276836

OPENEYE_Name (12~{S})-12-azaniumyloctadecanoate

SMILES C(=O)(CCCCCCCCCCC(CCCCCC)[NH3+])[O-]

Canonical_SMILES CCCCCC[C@@H](CCCCCCCCCCC(=O)O)[NH3+]

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/h19H

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)/p+1/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:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:;-13.6244,4.4019,0;-.5,-.866,0;-12.7583,3.9019,0;-1,-1.7321,0;-11.8923,3.4019,0;-1.5,-2.5981,0;-11.0263,2.9019,0;-2.366,-2.0981,0;-3.2321,-1.5981,0;-4.0981,-1.0981,0;-4.9641,-.5981,0;-5.8301,-.0981,0;-10.1603,2.4019,0;-6.6962,.4019,0;-9.2942,1.9019,0;-7.5622,.9019,0;-8.4282,1.4019,0;-8.9282,.5359,0;1,0,0;-.5,.866,0;-13.3744,4.8349,0;-13.8744,3.9689,0;-14.0574,4.6519,0;-.067,-1.116,0;-.933,-.616,0;-13.0083,3.4689,0;-12.5083,4.3349,0;-.567,-1.9821,0;-1.433,-1.4821,0;-12.1423,2.9689,0;-11.6423,3.8349,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-11.2763,2.4689,0;-10.7763,3.3349,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.9821,-1.1651,0;-3.4821,-2.0311,0;-3.8481,-.6651,0;-4.3481,-1.5311,0;-4.7141,-.1651,0;-5.2141,-1.0311,0;-5.5801,.3349,0;-6.0801,-.5311,0;-10.4103,1.9689,0;-9.9103,2.8349,0;-6.4462,.8349,0;-6.9462,-.0311,0;-9.5442,1.4689,0;-9.0442,2.3349,0;-7.3122,1.3349,0;-7.8122,.4689,0;-8.1782,1.8349,0;-9.3612,.7859,0;-8.4952,.2859,0;-9.1782,.1029,0;

Duplicates ChEBI183518_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183518_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183518_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183518_s0_p7.sdf

Formula	C₁₈H₃₇NO₂
MW	299.5
InChIKey	YUQFYQHUZOPVPH-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	58
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.64
logP	4.5529
PSA	64.94
MR	94.3769
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.3913
PM7_Total_Energy_ev	-3485.63457
PM7_Electronic_Energy_ev	-25053.30732
PM7_Dipole_Debye	71.66554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.398
PM7_LUMO_Energy_ev	-2.566
PM7_COSMO_Area_square_ang	419.63
PM7_COSMO_Volue_cubic_ang	441.75
PM7_Electron_Affinity_ev	2.566
PM7_Ionization_Energy_ev	5.398
PM7_Energy_Gap_ev	2.832
PM7_Global_Hardness_ev	1.416
PM7_Global_Softness_ev	0.7062146892655368
PM7_Chemical_Potential_ev	-3.982
PM7_Electronigativity_ev	3.982
PM7_Back_Donation_Energy_ev	-0.354
PM7_Electrophilicity_ev	5.598984463276836
OPENEYE_Name	(12~{S})-12-azaniumyloctadecanoate
SMILES	C(=O)(CCCCCCCCCCC(CCCCCC)[NH3+])[O-]
Canonical_SMILES	CCCCCC[C@@H](CCCCCCCCCCC(=O)O)[NH3+]
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/h19H
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)/p+1/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:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:;-13.6244,4.4019,0;-.5,-.866,0;-12.7583,3.9019,0;-1,-1.7321,0;-11.8923,3.4019,0;-1.5,-2.5981,0;-11.0263,2.9019,0;-2.366,-2.0981,0;-3.2321,-1.5981,0;-4.0981,-1.0981,0;-4.9641,-.5981,0;-5.8301,-.0981,0;-10.1603,2.4019,0;-6.6962,.4019,0;-9.2942,1.9019,0;-7.5622,.9019,0;-8.4282,1.4019,0;-8.9282,.5359,0;1,0,0;-.5,.866,0;-13.3744,4.8349,0;-13.8744,3.9689,0;-14.0574,4.6519,0;-.067,-1.116,0;-.933,-.616,0;-13.0083,3.4689,0;-12.5083,4.3349,0;-.567,-1.9821,0;-1.433,-1.4821,0;-12.1423,2.9689,0;-11.6423,3.8349,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-11.2763,2.4689,0;-10.7763,3.3349,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.9821,-1.1651,0;-3.4821,-2.0311,0;-3.8481,-.6651,0;-4.3481,-1.5311,0;-4.7141,-.1651,0;-5.2141,-1.0311,0;-5.5801,.3349,0;-6.0801,-.5311,0;-10.4103,1.9689,0;-9.9103,2.8349,0;-6.4462,.8349,0;-6.9462,-.0311,0;-9.5442,1.4689,0;-9.0442,2.3349,0;-7.3122,1.3349,0;-7.8122,.4689,0;-8.1782,1.8349,0;-9.3612,.7859,0;-8.4952,.2859,0;-9.1782,.1029,0;
Duplicates	ChEBI183518_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183518_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183518_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183518_s0_p7.sdf