CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184503 (99210)

Formula C₂₃H₃₇NO₅

MW 407.55

InChIKey RXFSHENKDCMKTN-RIICRPDENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 21

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 5.401

PSA 103.7

MR 117.798

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.54692

PM7_Total_Energy_ev -4988.49436

PM7_Electronic_Energy_ev -45758.73274

PM7_Dipole_Debye 3.21827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.624

PM7_LUMO_Energy_ev 0.275

PM7_COSMO_Area_square_ang 426.44

PM7_COSMO_Volue_cubic_ang 568.37

PM7_Electron_Affinity_ev -0.275

PM7_Ionization_Energy_ev 9.624

PM7_Energy_Gap_ev 9.899

PM7_Global_Hardness_ev 4.9495

PM7_Global_Softness_ev 0.2020406101626427

PM7_Chemical_Potential_ev -4.6745

PM7_Electronigativity_ev 4.6745

PM7_Back_Donation_Energy_ev -1.237375

PM7_Electrophilicity_ev 2.207389660571775

OPENEYE_Name (2~{S})-2-[[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]amino]pentanedioic acid

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

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

InChI 1/C23H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h3-4,6-7,9-10,20H,2,5,8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/f/h24,26,28H

InChI_3D 1S/C23H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h3-4,6-7,9-10,20H,2,5,8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/b4-3-,7-6-,10-9-/t20-/m0/s1

AuxInfo 1/1/N:10,13,5,3,11,1,2,12,4,6,14,17,20,22,21,18,15,19,16,23,7,8,9,24,25,26,28,27,29/E:(26,27)(28,29)/F:10,13,5,3,11,1,2,12,4,6,14,17,20,22,21,18,15,19,16,23,7,8,9,24,25,28,26,29,27/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5s10;s6;s7;s8;s14;s15;s16;s17;s18;s20s21;s9s19;s7s23;d7;d8;d9;s8;s9;s1;s2;s3;s4;s5;s6;s10;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;s24;s28;s29;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;4,-10.3923,0;5.634,-13.4904,0;6.366,-10.7583,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;3.5,-9.5263,0;5.134,-12.6244,0;1,-5.1962,0;3,-8.6603,0;4.634,-11.7583,0;1.5,-6.0622,0;2.5,-7.7942,0;2,-6.9282,0;5.5,-11.2583,0;5,-10.3923,0;3.5,-11.2583,0;6.634,-13.4904,0;6.366,-9.7583,0;5.134,-14.3564,0;7.232,-11.2583,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;3.067,-9.7763,0;3.933,-9.2763,0;5.567,-12.3744,0;4.701,-12.8744,0;1.433,-4.9462,0;.567,-5.4462,0;2.567,-8.9103,0;3.433,-8.4103,0;4.384,-11.3253,0;4.201,-12.0083,0;1.933,-5.8122,0;1.067,-6.3122,0;2.067,-8.0442,0;2.933,-7.5442,0;2.433,-6.6782,0;1.567,-7.1782,0;5.75,-11.6913,0;5.25,-9.9593,0;5.384,-14.7894,0;7.6651,-11.0083,0;

Duplicates ChEBI184503

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184503.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184503.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184503.sdf

Formula	C₂₃H₃₇NO₅
MW	407.55
InChIKey	RXFSHENKDCMKTN-RIICRPDENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	21
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	5.401
PSA	103.7
MR	117.798
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.54692
PM7_Total_Energy_ev	-4988.49436
PM7_Electronic_Energy_ev	-45758.73274
PM7_Dipole_Debye	3.21827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.624
PM7_LUMO_Energy_ev	0.275
PM7_COSMO_Area_square_ang	426.44
PM7_COSMO_Volue_cubic_ang	568.37
PM7_Electron_Affinity_ev	-0.275
PM7_Ionization_Energy_ev	9.624
PM7_Energy_Gap_ev	9.899
PM7_Global_Hardness_ev	4.9495
PM7_Global_Softness_ev	0.2020406101626427
PM7_Chemical_Potential_ev	-4.6745
PM7_Electronigativity_ev	4.6745
PM7_Back_Donation_Energy_ev	-1.237375
PM7_Electrophilicity_ev	2.207389660571775
OPENEYE_Name	(2~{S})-2-[[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]amino]pentanedioic acid
SMILES	C(=CCC=CCCCCCCCC(=O)NC(C(=O)O)CCC(=O)O)CC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=C/CCCCCCCC(=O)N[C@H](C(=O)O)CCC(=O)O
InChI	1/C23H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h3-4,6-7,9-10,20H,2,5,8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/f/h24,26,28H
InChI_3D	1S/C23H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h3-4,6-7,9-10,20H,2,5,8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/b4-3-,7-6-,10-9-/t20-/m0/s1
AuxInfo	1/1/N:10,13,5,3,11,1,2,12,4,6,14,17,20,22,21,18,15,19,16,23,7,8,9,24,25,26,28,27,29/E:(26,27)(28,29)/F:10,13,5,3,11,1,2,12,4,6,14,17,20,22,21,18,15,19,16,23,7,8,9,24,25,28,26,29,27/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5s10;s6;s7;s8;s14;s15;s16;s17;s18;s20s21;s9s19;s7s23;d7;d8;d9;s8;s9;s1;s2;s3;s4;s5;s6;s10;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;s24;s28;s29;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;4,-10.3923,0;5.634,-13.4904,0;6.366,-10.7583,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;3.5,-9.5263,0;5.134,-12.6244,0;1,-5.1962,0;3,-8.6603,0;4.634,-11.7583,0;1.5,-6.0622,0;2.5,-7.7942,0;2,-6.9282,0;5.5,-11.2583,0;5,-10.3923,0;3.5,-11.2583,0;6.634,-13.4904,0;6.366,-9.7583,0;5.134,-14.3564,0;7.232,-11.2583,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;3.067,-9.7763,0;3.933,-9.2763,0;5.567,-12.3744,0;4.701,-12.8744,0;1.433,-4.9462,0;.567,-5.4462,0;2.567,-8.9103,0;3.433,-8.4103,0;4.384,-11.3253,0;4.201,-12.0083,0;1.933,-5.8122,0;1.067,-6.3122,0;2.067,-8.0442,0;2.933,-7.5442,0;2.433,-6.6782,0;1.567,-7.1782,0;5.75,-11.6913,0;5.25,-9.9593,0;5.384,-14.7894,0;7.6651,-11.0083,0;
Duplicates	ChEBI184503
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184503.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184503.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184503.sdf