CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177556 (93819)

Formula C₂₅H₃₆N₄O₃S

MW 472.64

InChIKey YPHOSUPSOWQQCB-XYULLFFJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 19

Unbranched_Chain 13

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.63

logP 5.7297

PSA 137.29

MR 135.875

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.46064

PM7_Total_Energy_ev -5362.73979

PM7_Electronic_Energy_ev -50783.2997

PM7_Dipole_Debye 3.11589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.961

PM7_LUMO_Energy_ev -0.737

PM7_COSMO_Area_square_ang 484.62

PM7_COSMO_Volue_cubic_ang 630.69

PM7_Electron_Affinity_ev 0.737

PM7_Ionization_Energy_ev 8.961

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 2.8590468142023346

OPENEYE_Name 3-[(1~{R},2~{E},4~{Z})-1-[(~{S})-hydroxy-[3-(2~{H}-tetrazol-5-yl)phenyl]methyl]tetradeca-2,4-dienyl]sulfanylpropanoic acid

SMILES c1cc(cc(c1)C(C(C=CC=CCCCCCCCCC)SCCC(=O)O)O)c2nn[nH]n2

Canonical_SMILES CCCCCCCCC/C=CC=C[C@H]([C@H](c1cccc(c1)c1n[nH]nn1)O)SCCC(=O)O

InChI 1/C25H36N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-22(33-18-17-23(30)31)24(32)20-14-13-15-21(19-20)25-26-28-29-27-25/h10-16,19,22,24,32H,2-9,17-18H2,1H3,(H,30,31)(H,26,27,28,29)/f/h28,30H

InChI_3D 1S/C25H36N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-22(33-18-17-23(30)31)24(32)20-14-13-15-21(19-20)25-26-28-29-27-25/h10-16,19,22,24,32H,2-9,17-18H2,1H3,(H,30,31)(H,26,27,28,29)/b11-10-,16-12+/t22-,24+/m1/s1

AuxInfo 1/1/N:13,16,18,20,22,21,19,17,14,10,8,9,1,3,2,11,15,23,4,6,5,25,12,24,7,26,27,28,29,30,31,32,33/E:(26,27)(28,29)(30,31)/F:13,16,18,20,22,21,19,17,14,10,8,9,1,3,2,11,15,23,4,6,5,25,12,24,7,27,26,29,28,31,30,32,33/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;w8;w9;;;s10;s12;s13;s14;s16;s17;s18;s19;s20s21;s15;s6;s11s24;s7;d7;d26;s27s28;d12;s12;s24;s23s25;s1;s2;s3;s4;s8;s9;s10;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s29;s31;s32;/rC:-2.1108,1.5991,0;-1.161,1.2864,0;-2.8585,.9273,0;-1.6989,-.3633,0;-.9512,.3086,0;-2.6563,-.0573,0;;-6.5824,-2.4208,0;-5.8386,-1.7525,0;-7.5331,-2.1109,0;-4.8878,-2.0624,0;-1.4705,-4.3694,0;-14.2275,-8.1262,0;-8.2769,-2.7792,0;-2.1389,-3.6255,0;-13.4837,-7.4579,0;-9.0208,-3.4476,0;-12.7399,-6.7895,0;-9.7646,-4.116,0;-11.9961,-6.1211,0;-10.5084,-4.7844,0;-11.2522,-5.4527,0;-2.8072,-2.8817,0;-3.4002,-.7257,0;-4.144,-1.3941,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-.4921,-4.1624,0;-1.7805,-5.3201,0;-4.0685,.0181,0;-3.4756,-2.1379,0;-2.2136,2.0885,0;-.789,1.6206,0;-3.3334,1.0837,0;-1.594,-.8521,0;-6.4789,-2.91,0;-5.942,-1.2633,0;-7.6366,-1.6217,0;-4.7843,-2.5516,0;-14.5617,-7.7543,0;-13.8933,-8.4982,0;-14.5994,-8.4604,0;-8.6111,-2.4073,0;-7.9428,-3.1511,0;-1.7669,-3.2914,0;-2.5108,-3.9597,0;-13.1495,-7.8298,0;-13.8179,-7.086,0;-9.355,-3.0757,0;-8.6866,-3.8195,0;-12.4057,-7.1614,0;-13.0741,-6.4176,0;-10.0988,-3.7441,0;-9.4304,-4.4879,0;-11.6619,-6.493,0;-12.3302,-5.7492,0;-10.8426,-4.4125,0;-10.1742,-5.1563,0;-10.918,-5.8247,0;-11.5864,-5.0808,0;-2.4353,-2.5475,0;-3.1791,-3.2159,0;-3.066,-1.0976,0;-4.4782,-1.0222,0;2.0955,.1538,0;-1.4463,-5.692,0;-4.5577,-.0853,0;

Duplicates ChEBI177556

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177556.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177556.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177556.sdf

Formula	C₂₅H₃₆N₄O₃S
MW	472.64
InChIKey	YPHOSUPSOWQQCB-XYULLFFJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	19
Unbranched_Chain	13
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.63
logP	5.7297
PSA	137.29
MR	135.875
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.46064
PM7_Total_Energy_ev	-5362.73979
PM7_Electronic_Energy_ev	-50783.2997
PM7_Dipole_Debye	3.11589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.961
PM7_LUMO_Energy_ev	-0.737
PM7_COSMO_Area_square_ang	484.62
PM7_COSMO_Volue_cubic_ang	630.69
PM7_Electron_Affinity_ev	0.737
PM7_Ionization_Energy_ev	8.961
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	2.8590468142023346
OPENEYE_Name	3-[(1~{R},2~{E},4~{Z})-1-[(~{S})-hydroxy-[3-(2~{H}-tetrazol-5-yl)phenyl]methyl]tetradeca-2,4-dienyl]sulfanylpropanoic acid
SMILES	c1cc(cc(c1)C(C(C=CC=CCCCCCCCCC)SCCC(=O)O)O)c2nn[nH]n2
Canonical_SMILES	CCCCCCCCC/C=CC=C[C@H]([C@H](c1cccc(c1)c1n[nH]nn1)O)SCCC(=O)O
InChI	1/C25H36N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-22(33-18-17-23(30)31)24(32)20-14-13-15-21(19-20)25-26-28-29-27-25/h10-16,19,22,24,32H,2-9,17-18H2,1H3,(H,30,31)(H,26,27,28,29)/f/h28,30H
InChI_3D	1S/C25H36N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-22(33-18-17-23(30)31)24(32)20-14-13-15-21(19-20)25-26-28-29-27-25/h10-16,19,22,24,32H,2-9,17-18H2,1H3,(H,30,31)(H,26,27,28,29)/b11-10-,16-12+/t22-,24+/m1/s1
AuxInfo	1/1/N:13,16,18,20,22,21,19,17,14,10,8,9,1,3,2,11,15,23,4,6,5,25,12,24,7,26,27,28,29,30,31,32,33/E:(26,27)(28,29)(30,31)/F:13,16,18,20,22,21,19,17,14,10,8,9,1,3,2,11,15,23,4,6,5,25,12,24,7,27,26,29,28,31,30,32,33/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;w8;w9;;;s10;s12;s13;s14;s16;s17;s18;s19;s20s21;s15;s6;s11s24;s7;d7;d26;s27s28;d12;s12;s24;s23s25;s1;s2;s3;s4;s8;s9;s10;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s29;s31;s32;/rC:-2.1108,1.5991,0;-1.161,1.2864,0;-2.8585,.9273,0;-1.6989,-.3633,0;-.9512,.3086,0;-2.6563,-.0573,0;;-6.5824,-2.4208,0;-5.8386,-1.7525,0;-7.5331,-2.1109,0;-4.8878,-2.0624,0;-1.4705,-4.3694,0;-14.2275,-8.1262,0;-8.2769,-2.7792,0;-2.1389,-3.6255,0;-13.4837,-7.4579,0;-9.0208,-3.4476,0;-12.7399,-6.7895,0;-9.7646,-4.116,0;-11.9961,-6.1211,0;-10.5084,-4.7844,0;-11.2522,-5.4527,0;-2.8072,-2.8817,0;-3.4002,-.7257,0;-4.144,-1.3941,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-.4921,-4.1624,0;-1.7805,-5.3201,0;-4.0685,.0181,0;-3.4756,-2.1379,0;-2.2136,2.0885,0;-.789,1.6206,0;-3.3334,1.0837,0;-1.594,-.8521,0;-6.4789,-2.91,0;-5.942,-1.2633,0;-7.6366,-1.6217,0;-4.7843,-2.5516,0;-14.5617,-7.7543,0;-13.8933,-8.4982,0;-14.5994,-8.4604,0;-8.6111,-2.4073,0;-7.9428,-3.1511,0;-1.7669,-3.2914,0;-2.5108,-3.9597,0;-13.1495,-7.8298,0;-13.8179,-7.086,0;-9.355,-3.0757,0;-8.6866,-3.8195,0;-12.4057,-7.1614,0;-13.0741,-6.4176,0;-10.0988,-3.7441,0;-9.4304,-4.4879,0;-11.6619,-6.493,0;-12.3302,-5.7492,0;-10.8426,-4.4125,0;-10.1742,-5.1563,0;-10.918,-5.8247,0;-11.5864,-5.0808,0;-2.4353,-2.5475,0;-3.1791,-3.2159,0;-3.066,-1.0976,0;-4.4782,-1.0222,0;2.0955,.1538,0;-1.4463,-5.692,0;-4.5577,-.0853,0;
Duplicates	ChEBI177556
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177556.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177556.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177556.sdf