CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189319_p7 (103568)

Formula C₂₄H₄₄N₂O₃

MW 408.62

InChIKey IAORULDJULCWPV-SPEPDGBUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 23

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 4.7352

PSA 83.01

MR 125.367

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.2339

PM7_Total_Energy_ev -4799.78246

PM7_Electronic_Energy_ev -46830.63751

PM7_Dipole_Debye 17.93195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.206

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 437

PM7_COSMO_Volue_cubic_ang 614.42

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 8.206

PM7_Energy_Gap_ev 7.672

PM7_Global_Hardness_ev 3.836

PM7_Global_Softness_ev 0.26068821689259647

PM7_Chemical_Potential_ev -4.37

PM7_Electronigativity_ev 4.37

PM7_Back_Donation_Energy_ev -0.959

PM7_Electrophilicity_ev 2.4891684045881126

OPENEYE_Name 3-[3-[[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]amino]propylammonio]propanoate

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)NCCC[NH2+]CCC(=O)[O-]

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCC(=O)NCCC[NH2+]CCC(=O)O

InChI 1/C24H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(27)26-21-17-20-25-22-19-24(28)29/h6-7,9-10,25H,2-5,8,11-22H2,1H3,(H,26,27)(H,28,29)/f/h25-26H

InChI_3D 1S/C24H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(27)26-21-17-20-25-22-19-24(28)29/h6-7,9-10,25H,2-5,8,11-22H2,1H3,(H,26,27)(H,28,29)/p+1/b7-6-,10-9-

AuxInfo 1/1/N:7,13,17,14,9,3,1,8,2,4,10,15,18,20,19,16,21,11,12,24,23,22,5,6,26,25,27,28,29/E:(28,29)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s4;s5;s6;s7;s9;s10;s11;s13s14;s15;s16;s18s19;;s12;s21;s21;s5s23;s22s24;d5;d6;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;-9,15.5885,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4,8.6603,0;-8.5,14.7224,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-3.5,7.7942,0;1,-3.4641,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-6.5,11.2583,0;-8,13.8564,0;-6,10.3923,0;-7,12.1244,0;-5.5,9.5263,0;-7.5,12.9904,0;-4,10.3923,0;-8.5,16.4545,0;-10,15.5885,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.567,8.9103,0;-4.433,8.4103,0;-8.067,14.9724,0;-8.933,14.4724,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;-6.933,11.0083,0;-6.067,11.5083,0;-7.567,14.1064,0;-8.433,13.6064,0;-5.567,10.6423,0;-6.433,10.1423,0;-7.433,11.8744,0;-6.567,12.3744,0;-5.75,9.0933,0;-7.067,13.2404,0;-7.933,12.7404,0;

Duplicates ChEBI189319_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189319_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189319_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189319_p7.sdf

Formula	C₂₄H₄₄N₂O₃
MW	408.62
InChIKey	IAORULDJULCWPV-SPEPDGBUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	23
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	4.7352
PSA	83.01
MR	125.367
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.2339
PM7_Total_Energy_ev	-4799.78246
PM7_Electronic_Energy_ev	-46830.63751
PM7_Dipole_Debye	17.93195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.206
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	437
PM7_COSMO_Volue_cubic_ang	614.42
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	8.206
PM7_Energy_Gap_ev	7.672
PM7_Global_Hardness_ev	3.836
PM7_Global_Softness_ev	0.26068821689259647
PM7_Chemical_Potential_ev	-4.37
PM7_Electronigativity_ev	4.37
PM7_Back_Donation_Energy_ev	-0.959
PM7_Electrophilicity_ev	2.4891684045881126
OPENEYE_Name	3-[3-[[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]amino]propylammonio]propanoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)NCCC[NH2+]CCC(=O)[O-]
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)NCCC[NH2+]CCC(=O)O
InChI	1/C24H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(27)26-21-17-20-25-22-19-24(28)29/h6-7,9-10,25H,2-5,8,11-22H2,1H3,(H,26,27)(H,28,29)/f/h25-26H
InChI_3D	1S/C24H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(27)26-21-17-20-25-22-19-24(28)29/h6-7,9-10,25H,2-5,8,11-22H2,1H3,(H,26,27)(H,28,29)/p+1/b7-6-,10-9-
AuxInfo	1/1/N:7,13,17,14,9,3,1,8,2,4,10,15,18,20,19,16,21,11,12,24,23,22,5,6,26,25,27,28,29/E:(28,29)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s4;s5;s6;s7;s9;s10;s11;s13s14;s15;s16;s18s19;;s12;s21;s21;s5s23;s22s24;d5;d6;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;-9,15.5885,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4,8.6603,0;-8.5,14.7224,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-3.5,7.7942,0;1,-3.4641,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-6.5,11.2583,0;-8,13.8564,0;-6,10.3923,0;-7,12.1244,0;-5.5,9.5263,0;-7.5,12.9904,0;-4,10.3923,0;-8.5,16.4545,0;-10,15.5885,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.567,8.9103,0;-4.433,8.4103,0;-8.067,14.9724,0;-8.933,14.4724,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;-6.933,11.0083,0;-6.067,11.5083,0;-7.567,14.1064,0;-8.433,13.6064,0;-5.567,10.6423,0;-6.433,10.1423,0;-7.433,11.8744,0;-6.567,12.3744,0;-5.75,9.0933,0;-7.067,13.2404,0;-7.933,12.7404,0;
Duplicates	ChEBI189319_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189319_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189319_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189319_p7.sdf