CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184610_p0 (99308)

Formula C₂₅H₄₂N₂O₇S

MW 514.68

InChIKey PPVZAWNVARPNML-XMIDKYLTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 26

Unbranched_Chain 9

Chiral_Centers 4

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP -1.62

logP 3.7133

PSA 195.48

MR 140.034

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.1472

PM7_Total_Energy_ev -6255.00674

PM7_Electronic_Energy_ev -62115.37184

PM7_Dipole_Debye 4.5049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev -0.336

PM7_COSMO_Area_square_ang 506.75

PM7_COSMO_Volue_cubic_ang 663.97

PM7_Electron_Affinity_ev 0.336

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 8.587

PM7_Global_Hardness_ev 4.2935

PM7_Global_Softness_ev 0.232910213112845

PM7_Chemical_Potential_ev -4.6295

PM7_Electronigativity_ev 4.6295

PM7_Back_Donation_Energy_ev -1.073375

PM7_Electrophilicity_ev 2.4958973157097937

OPENEYE_Name (5~{Z},8~{Z},11~{S},12~{E},14~{R},15~{S})-14-[(2~{R})-2-amino-3-(carboxymethylamino)-3-oxo-propyl]sulfanyl-11,15-dihydroxy-icosa-5,8,12-trienoic acid

SMILES C(=CCCCC(=O)O)CC=CCC(C=CC(C(CCCCC)O)SCC(C(=O)NCC(=O)O)N)O

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

InChI 1/C25H42N2O7S/c1-2-3-9-13-21(29)22(35-18-20(26)25(34)27-17-24(32)33)16-15-19(28)12-10-7-5-4-6-8-11-14-23(30)31/h4,6-7,10,15-16,19-22,28-29H,2-3,5,8-9,11-14,17-18,26H2,1H3,(H,27,34)(H,30,31)(H,32,33)/f/h27,30,32H

InChI_3D 1S/C25H42N2O7S/c1-2-3-9-13-21(29)22(35-18-20(26)25(34)27-17-24(32)33)16-15-19(28)12-10-7-5-4-6-8-11-14-23(30)31/h4,6-7,10,15-16,19-22,28-29H,2-3,5,8-9,11-14,17-18,26H2,1H3,(H,27,34)(H,30,31)(H,32,33)/b6-4-,10-7-,16-15+/t19-,20-,21-,22+/m0/s1

AuxInfo 1/1/N:10,16,18,1,11,3,2,12,19,4,17,13,20,14,5,6,15,21,22,24,25,23,8,9,7,26,27,33,34,29,31,30,32,28,35/E:(30,31)(32,33)/F:10,16,18,1,11,3,2,12,19,4,17,13,20,14,5,6,15,21,22,24,25,23,8,9,7,26,27,33,34,31,29,32,30,28,35/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s8;s9;s10;s12s14;s16;s18;s19;;s5s13;s6;s7s21;s20s23;s24;s7s15;d7;d8;d9;s8;s9;s22;s25;s21s23;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;s23;s24;s25;s26;s26;s27;s31;s32;s33;s34;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-3.5,4.3301,0;-4.5,4.3301,0;-1.5359,7.1962,0;1.5,-4.3301,0;1.0622,7.6962,0;-8,10.3923,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;1,-3.4641,0;.1962,7.1962,0;-7.5,9.5263,0;.5,-2.5981,0;-7,8.6603,0;-6.5,7.7942,0;-6,6.9282,0;-3.2679,6.1962,0;-3,3.4641,0;-5,5.1962,0;-2.4019,6.6962,0;-5.5,6.0622,0;-2.9019,7.5622,0;-.6699,6.6962,0;-1.5359,8.1962,0;1,-5.1962,0;1.0622,8.6962,0;2.5,-4.3301,0;1.9282,7.1962,0;-3.866,2.9641,0;-6.366,5.5622,0;-4.134,5.6962,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;-3.25,4.7631,0;-4.75,3.8971,0;-7.567,10.6423,0;-8.433,10.1423,0;-8.25,10.8253,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;.567,-3.7141,0;1.433,-3.2141,0;-.0538,7.6292,0;.4462,6.7631,0;-7.933,9.2763,0;-7.067,9.7763,0;.933,-2.3481,0;.067,-2.8481,0;-7.433,8.4103,0;-6.567,8.9103,0;-6.933,7.5442,0;-6.067,8.0442,0;-6.433,6.6782,0;-5.567,7.1782,0;-3.5179,6.6292,0;-3.0179,5.7631,0;-2.567,3.7141,0;-5.433,4.9462,0;-2.1519,6.2631,0;-5.067,6.3122,0;-2.6519,7.9952,0;-3.4019,7.5622,0;-.6699,6.1962,0;2.75,-4.7631,0;2.3612,7.4462,0;-3.866,2.4641,0;-6.799,5.8122,0;

Duplicates ChEBI184610_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184610_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184610_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184610_p0.sdf

Formula	C₂₅H₄₂N₂O₇S
MW	514.68
InChIKey	PPVZAWNVARPNML-XMIDKYLTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	26
Unbranched_Chain	9
Chiral_Centers	4
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	-1.62
logP	3.7133
PSA	195.48
MR	140.034
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.1472
PM7_Total_Energy_ev	-6255.00674
PM7_Electronic_Energy_ev	-62115.37184
PM7_Dipole_Debye	4.5049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	-0.336
PM7_COSMO_Area_square_ang	506.75
PM7_COSMO_Volue_cubic_ang	663.97
PM7_Electron_Affinity_ev	0.336
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	8.587
PM7_Global_Hardness_ev	4.2935
PM7_Global_Softness_ev	0.232910213112845
PM7_Chemical_Potential_ev	-4.6295
PM7_Electronigativity_ev	4.6295
PM7_Back_Donation_Energy_ev	-1.073375
PM7_Electrophilicity_ev	2.4958973157097937
OPENEYE_Name	(5~{Z},8~{Z},11~{S},12~{E},14~{R},15~{S})-14-[(2~{R})-2-amino-3-(carboxymethylamino)-3-oxo-propyl]sulfanyl-11,15-dihydroxy-icosa-5,8,12-trienoic acid
SMILES	C(=CCCCC(=O)O)CC=CCC(C=CC(C(CCCCC)O)SCC(C(=O)NCC(=O)O)N)O
Canonical_SMILES	CCCCC[C@@H]([C@H](SC[C@@H](C(=O)NCC(=O)O)N)/C=C/[C@H](C/C=CC/C=CCCCC(=O)O)O)O
InChI	1/C25H42N2O7S/c1-2-3-9-13-21(29)22(35-18-20(26)25(34)27-17-24(32)33)16-15-19(28)12-10-7-5-4-6-8-11-14-23(30)31/h4,6-7,10,15-16,19-22,28-29H,2-3,5,8-9,11-14,17-18,26H2,1H3,(H,27,34)(H,30,31)(H,32,33)/f/h27,30,32H
InChI_3D	1S/C25H42N2O7S/c1-2-3-9-13-21(29)22(35-18-20(26)25(34)27-17-24(32)33)16-15-19(28)12-10-7-5-4-6-8-11-14-23(30)31/h4,6-7,10,15-16,19-22,28-29H,2-3,5,8-9,11-14,17-18,26H2,1H3,(H,27,34)(H,30,31)(H,32,33)/b6-4-,10-7-,16-15+/t19-,20-,21-,22+/m0/s1
AuxInfo	1/1/N:10,16,18,1,11,3,2,12,19,4,17,13,20,14,5,6,15,21,22,24,25,23,8,9,7,26,27,33,34,29,31,30,32,28,35/E:(30,31)(32,33)/F:10,16,18,1,11,3,2,12,19,4,17,13,20,14,5,6,15,21,22,24,25,23,8,9,7,26,27,33,34,31,29,32,30,28,35/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s8;s9;s10;s12s14;s16;s18;s19;;s5s13;s6;s7s21;s20s23;s24;s7s15;d7;d8;d9;s8;s9;s22;s25;s21s23;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;s23;s24;s25;s26;s26;s27;s31;s32;s33;s34;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-3.5,4.3301,0;-4.5,4.3301,0;-1.5359,7.1962,0;1.5,-4.3301,0;1.0622,7.6962,0;-8,10.3923,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;1,-3.4641,0;.1962,7.1962,0;-7.5,9.5263,0;.5,-2.5981,0;-7,8.6603,0;-6.5,7.7942,0;-6,6.9282,0;-3.2679,6.1962,0;-3,3.4641,0;-5,5.1962,0;-2.4019,6.6962,0;-5.5,6.0622,0;-2.9019,7.5622,0;-.6699,6.6962,0;-1.5359,8.1962,0;1,-5.1962,0;1.0622,8.6962,0;2.5,-4.3301,0;1.9282,7.1962,0;-3.866,2.9641,0;-6.366,5.5622,0;-4.134,5.6962,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;-3.25,4.7631,0;-4.75,3.8971,0;-7.567,10.6423,0;-8.433,10.1423,0;-8.25,10.8253,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;.567,-3.7141,0;1.433,-3.2141,0;-.0538,7.6292,0;.4462,6.7631,0;-7.933,9.2763,0;-7.067,9.7763,0;.933,-2.3481,0;.067,-2.8481,0;-7.433,8.4103,0;-6.567,8.9103,0;-6.933,7.5442,0;-6.067,8.0442,0;-6.433,6.6782,0;-5.567,7.1782,0;-3.5179,6.6292,0;-3.0179,5.7631,0;-2.567,3.7141,0;-5.433,4.9462,0;-2.1519,6.2631,0;-5.067,6.3122,0;-2.6519,7.9952,0;-3.4019,7.5622,0;-.6699,6.1962,0;2.75,-4.7631,0;2.3612,7.4462,0;-3.866,2.4641,0;-6.799,5.8122,0;
Duplicates	ChEBI184610_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184610_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184610_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184610_p0.sdf