CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184570_s0 (99271)

Formula C₂₃H₄₀N₂O₅

MW 424.58

InChIKey JPDHHIDMPUIHBY-CTBATBJPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 69

Rotat_Bonds 22

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 4.6968

PSA 129.72

MR 120.57

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.53832

PM7_Total_Energy_ev -5216.03016

PM7_Electronic_Energy_ev -47689.60039

PM7_Dipole_Debye 5.96708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.621

PM7_LUMO_Energy_ev 0.194

PM7_COSMO_Area_square_ang 462.17

PM7_COSMO_Volue_cubic_ang 575.14

PM7_Electron_Affinity_ev -0.194

PM7_Ionization_Energy_ev 9.621

PM7_Energy_Gap_ev 9.815

PM7_Global_Hardness_ev 4.9075

PM7_Global_Softness_ev 0.20376974019358127

PM7_Chemical_Potential_ev -4.7135

PM7_Electronigativity_ev 4.7135

PM7_Back_Donation_Energy_ev -1.226875

PM7_Electrophilicity_ev 2.263584538970963

OPENEYE_Name (2~{S})-5-amino-2-[[(9~{Z},12~{Z},17~{S})-17-hydroxyoctadeca-9,12-dienoyl]amino]-5-oxo-pentanoic acid

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

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

InChI 1/C23H40N2O5/c1-19(26)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(28)25-20(23(29)30)17-18-21(24)27/h2-3,7,9,19-20,26H,4-6,8,10-18H2,1H3,(H2,24,27)(H,25,28)(H,29,30)/f/h25,29H,24H2

InChI_3D 1S/C23H40N2O5/c1-19(26)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(28)25-20(23(29)30)17-18-21(24)27/h2-3,7,9,19-20,26H,4-6,8,10-18H2,1H3,(H2,24,27)(H,25,28)(H,29,30)/b3-2-,9-7-/t19-,20-/m0/s1

AuxInfo 1/1/N:8,3,1,10,9,14,2,18,4,20,11,19,15,17,21,13,16,12,23,22,5,6,7,24,25,30,26,27,28,29/E:(29,30)/F:8,3,1,10,9,14,2,18,4,20,11,19,15,17,21,13,16,12,23,22,5,6,7,24,25,30,26,27,29,28/rA:70cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s17;s18s19;s15;s7s16;s8s21;s5;s6s22;d5;d6;d7;s7;s23;s1;s2;s3;s4;s8;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;s23;s24;s24;s25;s29;s30;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;5.134,-10.8923,0;3.5,-7.7942,0;5.866,-8.1603,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;4.634,-10.0263,0;3,-6.9282,0;.5,-2.5981,0;1.5,2.5981,0;4.134,-9.1603,0;2.5,-6.0622,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;2.5,2.5981,0;5,-8.6603,0;3.5,2.5981,0;4.634,-11.7583,0;4.5,-7.7942,0;6.134,-10.8923,0;3,-8.6603,0;5.866,-7.1603,0;6.732,-8.6603,0;3.5,3.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;5.067,-9.7763,0;4.201,-10.2763,0;2.567,-7.1782,0;3.433,-6.6782,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;3.884,-8.7272,0;3.701,-9.4103,0;2.067,-6.3122,0;2.933,-5.8122,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;2.5,2.0981,0;2.5,3.0981,0;5.25,-9.0933,0;3.5,2.0981,0;4.134,-11.7583,0;4.884,-12.1913,0;4.75,-7.3612,0;7.1651,-8.4103,0;3.933,3.8481,0;

Duplicates ChEBI184570_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184570_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184570_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184570_s0.sdf

Formula	C₂₃H₄₀N₂O₅
MW	424.58
InChIKey	JPDHHIDMPUIHBY-CTBATBJPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	69
Rotat_Bonds	22
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	4.6968
PSA	129.72
MR	120.57
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.53832
PM7_Total_Energy_ev	-5216.03016
PM7_Electronic_Energy_ev	-47689.60039
PM7_Dipole_Debye	5.96708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.621
PM7_LUMO_Energy_ev	0.194
PM7_COSMO_Area_square_ang	462.17
PM7_COSMO_Volue_cubic_ang	575.14
PM7_Electron_Affinity_ev	-0.194
PM7_Ionization_Energy_ev	9.621
PM7_Energy_Gap_ev	9.815
PM7_Global_Hardness_ev	4.9075
PM7_Global_Softness_ev	0.20376974019358127
PM7_Chemical_Potential_ev	-4.7135
PM7_Electronigativity_ev	4.7135
PM7_Back_Donation_Energy_ev	-1.226875
PM7_Electrophilicity_ev	2.263584538970963
OPENEYE_Name	(2~{S})-5-amino-2-[[(9~{Z},12~{Z},17~{S})-17-hydroxyoctadeca-9,12-dienoyl]amino]-5-oxo-pentanoic acid
SMILES	C(=CCCCCCCCC(=O)NC(C(=O)O)CCC(=O)N)CC=CCCCC(C)O
Canonical_SMILES	C[C@@H](CCC/C=CC/C=CCCCCCCCC(=O)N[C@H](C(=O)O)CCC(=O)N)O
InChI	1/C23H40N2O5/c1-19(26)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(28)25-20(23(29)30)17-18-21(24)27/h2-3,7,9,19-20,26H,4-6,8,10-18H2,1H3,(H2,24,27)(H,25,28)(H,29,30)/f/h25,29H,24H2
InChI_3D	1S/C23H40N2O5/c1-19(26)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(28)25-20(23(29)30)17-18-21(24)27/h2-3,7,9,19-20,26H,4-6,8,10-18H2,1H3,(H2,24,27)(H,25,28)(H,29,30)/b3-2-,9-7-/t19-,20-/m0/s1
AuxInfo	1/1/N:8,3,1,10,9,14,2,18,4,20,11,19,15,17,21,13,16,12,23,22,5,6,7,24,25,30,26,27,28,29/E:(29,30)/F:8,3,1,10,9,14,2,18,4,20,11,19,15,17,21,13,16,12,23,22,5,6,7,24,25,30,26,27,29,28/rA:70cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s17;s18s19;s15;s7s16;s8s21;s5;s6s22;d5;d6;d7;s7;s23;s1;s2;s3;s4;s8;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;s23;s24;s24;s25;s29;s30;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;5.134,-10.8923,0;3.5,-7.7942,0;5.866,-8.1603,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;4.634,-10.0263,0;3,-6.9282,0;.5,-2.5981,0;1.5,2.5981,0;4.134,-9.1603,0;2.5,-6.0622,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;2.5,2.5981,0;5,-8.6603,0;3.5,2.5981,0;4.634,-11.7583,0;4.5,-7.7942,0;6.134,-10.8923,0;3,-8.6603,0;5.866,-7.1603,0;6.732,-8.6603,0;3.5,3.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;5.067,-9.7763,0;4.201,-10.2763,0;2.567,-7.1782,0;3.433,-6.6782,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;3.884,-8.7272,0;3.701,-9.4103,0;2.067,-6.3122,0;2.933,-5.8122,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;2.5,2.0981,0;2.5,3.0981,0;5.25,-9.0933,0;3.5,2.0981,0;4.134,-11.7583,0;4.884,-12.1913,0;4.75,-7.3612,0;7.1651,-8.4103,0;3.933,3.8481,0;
Duplicates	ChEBI184570_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184570_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184570_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184570_s0.sdf