CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186716_p0 (101212)

Formula C₂₃H₃₇NO₄

MW 391.55

InChIKey BSSPZJCPGUJIQC-LVDDXYSHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 19

Unbranched_Chain 13

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 5.0831

PSA 86.63

MR 116.714

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.7362

PM7_Total_Energy_ev -4692.37292

PM7_Electronic_Energy_ev -43937.14202

PM7_Dipole_Debye 3.34835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev 0.204

PM7_COSMO_Area_square_ang 403.33

PM7_COSMO_Volue_cubic_ang 552.7

PM7_Electron_Affinity_ev -0.204

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 9.16

PM7_Global_Hardness_ev 4.58

PM7_Global_Softness_ev 0.2183406113537118

PM7_Chemical_Potential_ev -4.376

PM7_Electronigativity_ev 4.376

PM7_Back_Donation_Energy_ev -1.145

PM7_Electrophilicity_ev 2.090543231441048

OPENEYE_Name (2~{S})-2-[[(5~{Z},8~{Z},11~{Z},13~{E},15~{S})-15-hydroxyicosa-5,8,11,13-tetraenoyl]amino]propanoic acid

SMILES C(=CCC=CCC=CCCCC(=O)NC(C(=O)O)C)C=CC(CCCCC)O

Canonical_SMILES CCCCC[C@@H](/C=C/C=CC/C=CC/C=CCCCC(=O)N[C@H](C(=O)O)C)O

InChI 1/C23H37NO4/c1-3-4-14-17-21(25)18-15-12-10-8-6-5-7-9-11-13-16-19-22(26)24-20(2)23(27)28/h5-6,9-12,15,18,20-21,25H,3-4,7-8,13-14,16-17,19H2,1-2H3,(H,24,26)(H,27,28)/f/h24,27H

InChI_3D 1S/C23H37NO4/c1-3-4-14-17-21(25)18-15-12-10-8-6-5-7-9-11-13-16-19-22(26)24-20(2)23(27)28/h5-6,9-12,15,18,20-21,25H,3-4,7-8,13-14,16-17,19H2,1-2H3,(H,24,26)(H,27,28)/b6-5-,11-9-,12-10-,18-15+/t20-,21-/m0/s1

AuxInfo 1/1/N:11,12,17,19,6,5,14,13,7,3,8,1,15,20,2,18,21,4,16,23,22,9,10,24,28,25,26,27/E:(27,28)/F:11,12,17,19,6,5,14,13,7,3,8,1,15,20,2,18,21,4,16,23,22,9,10,24,28,25,27,26/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;;;s3s5;s6s7;s8;s9;s11;s15s16;s17;s19;s20;s4s21;s10s12;s9s23;d9;d10;s10;s22;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s27;s28;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;0,3.4641,0;1,5.1962,0;.5,6.0622,0;2.5,9.5263,0;4.866,9.8923,0;6,-1.7321,0;4.5,11.2583,0;0,1.7321,0;.5,4.3301,0;1,6.9282,0;2,8.6603,0;5,-1.7321,0;1.5,7.7942,0;4,-1.7321,0;3,-1.7321,0;2,-1.7321,0;1,-1.7321,0;4,10.3923,0;3.5,9.5263,0;2,10.3923,0;4.866,8.8923,0;5.7321,10.3923,0;1,-2.7321,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;1,2.5981,0;-.5,3.4641,0;1.5,5.1962,0;0,6.0622,0;6,-2.2321,0;6,-1.2321,0;6.5,-1.7321,0;4.067,11.5083,0;4.933,11.0083,0;4.75,11.6913,0;.433,1.4821,0;-.433,1.9821,0;.933,4.0801,0;.067,4.5801,0;1.433,6.6782,0;.567,7.1782,0;1.567,8.9103,0;2.433,8.4103,0;5,-1.2321,0;5,-2.2321,0;1.933,7.5442,0;1.067,8.0442,0;4,-1.2321,0;4,-2.2321,0;3,-1.2321,0;3,-2.2321,0;2,-1.2321,0;2,-2.2321,0;1,-1.2321,0;3.567,10.6423,0;3.75,9.0933,0;6.1651,10.1423,0;.567,-2.9821,0;

Duplicates ChEBI186716_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186716_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186716_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186716_p0.sdf

Formula	C₂₃H₃₇NO₄
MW	391.55
InChIKey	BSSPZJCPGUJIQC-LVDDXYSHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	19
Unbranched_Chain	13
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	5.0831
PSA	86.63
MR	116.714
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.7362
PM7_Total_Energy_ev	-4692.37292
PM7_Electronic_Energy_ev	-43937.14202
PM7_Dipole_Debye	3.34835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	0.204
PM7_COSMO_Area_square_ang	403.33
PM7_COSMO_Volue_cubic_ang	552.7
PM7_Electron_Affinity_ev	-0.204
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	9.16
PM7_Global_Hardness_ev	4.58
PM7_Global_Softness_ev	0.2183406113537118
PM7_Chemical_Potential_ev	-4.376
PM7_Electronigativity_ev	4.376
PM7_Back_Donation_Energy_ev	-1.145
PM7_Electrophilicity_ev	2.090543231441048
OPENEYE_Name	(2~{S})-2-[[(5~{Z},8~{Z},11~{Z},13~{E},15~{S})-15-hydroxyicosa-5,8,11,13-tetraenoyl]amino]propanoic acid
SMILES	C(=CCC=CCC=CCCCC(=O)NC(C(=O)O)C)C=CC(CCCCC)O
Canonical_SMILES	CCCCC[C@@H](/C=C/C=CC/C=CC/C=CCCCC(=O)N[C@H](C(=O)O)C)O
InChI	1/C23H37NO4/c1-3-4-14-17-21(25)18-15-12-10-8-6-5-7-9-11-13-16-19-22(26)24-20(2)23(27)28/h5-6,9-12,15,18,20-21,25H,3-4,7-8,13-14,16-17,19H2,1-2H3,(H,24,26)(H,27,28)/f/h24,27H
InChI_3D	1S/C23H37NO4/c1-3-4-14-17-21(25)18-15-12-10-8-6-5-7-9-11-13-16-19-22(26)24-20(2)23(27)28/h5-6,9-12,15,18,20-21,25H,3-4,7-8,13-14,16-17,19H2,1-2H3,(H,24,26)(H,27,28)/b6-5-,11-9-,12-10-,18-15+/t20-,21-/m0/s1
AuxInfo	1/1/N:11,12,17,19,6,5,14,13,7,3,8,1,15,20,2,18,21,4,16,23,22,9,10,24,28,25,26,27/E:(27,28)/F:11,12,17,19,6,5,14,13,7,3,8,1,15,20,2,18,21,4,16,23,22,9,10,24,28,25,27,26/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;;;s3s5;s6s7;s8;s9;s11;s15s16;s17;s19;s20;s4s21;s10s12;s9s23;d9;d10;s10;s22;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s27;s28;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;0,3.4641,0;1,5.1962,0;.5,6.0622,0;2.5,9.5263,0;4.866,9.8923,0;6,-1.7321,0;4.5,11.2583,0;0,1.7321,0;.5,4.3301,0;1,6.9282,0;2,8.6603,0;5,-1.7321,0;1.5,7.7942,0;4,-1.7321,0;3,-1.7321,0;2,-1.7321,0;1,-1.7321,0;4,10.3923,0;3.5,9.5263,0;2,10.3923,0;4.866,8.8923,0;5.7321,10.3923,0;1,-2.7321,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;1,2.5981,0;-.5,3.4641,0;1.5,5.1962,0;0,6.0622,0;6,-2.2321,0;6,-1.2321,0;6.5,-1.7321,0;4.067,11.5083,0;4.933,11.0083,0;4.75,11.6913,0;.433,1.4821,0;-.433,1.9821,0;.933,4.0801,0;.067,4.5801,0;1.433,6.6782,0;.567,7.1782,0;1.567,8.9103,0;2.433,8.4103,0;5,-1.2321,0;5,-2.2321,0;1.933,7.5442,0;1.067,8.0442,0;4,-1.2321,0;4,-2.2321,0;3,-1.2321,0;3,-2.2321,0;2,-1.2321,0;2,-2.2321,0;1,-1.2321,0;3.567,10.6423,0;3.75,9.0933,0;6.1651,10.1423,0;.567,-2.9821,0;
Duplicates	ChEBI186716_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186716_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186716_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186716_p0.sdf