CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186894 (2528780)

Formula C₂₈H₂₆N₂O₃S

MW 470.59

InChIKey PTRNLLOPLXRJDO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.83

logP 6.8725

PSA 104.68

MR 138.602

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.33612

PM7_Total_Energy_ev -5222.8582

PM7_Electronic_Energy_ev -49603.86889

PM7_Dipole_Debye 6.50244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev -0.928

PM7_COSMO_Area_square_ang 442.64

PM7_COSMO_Volue_cubic_ang 626.16

PM7_Electron_Affinity_ev 0.928

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 7.961

PM7_Global_Hardness_ev 3.9805

PM7_Global_Softness_ev 0.25122472051249845

PM7_Chemical_Potential_ev -4.9085

PM7_Electronigativity_ev 4.9085

PM7_Back_Donation_Energy_ev -0.995125

PM7_Electrophilicity_ev 3.0264253548549176

OPENEYE_Name 4-allyl-2-(3-allyl-4-hydroxy-phenyl)-6-[[5-(m-tolyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenol

SMILES c1cc(cc(c1)C)c2nnc(o2)SCc3cc(cc(c3O)c4ccc(c(c4)CC=C)O)CC=C

Canonical_SMILES C=CCc1cc(CSc2nnc(o2)c2cccc(c2)C)c(c(c1)c1ccc(c(c1)CC=C)O)O

InChI 1/C28H26N2O3S/c1-4-7-19-14-23(17-34-28-30-29-27(33-28)22-10-6-9-18(3)13-22)26(32)24(15-19)20-11-12-25(31)21(16-20)8-5-2/h4-6,9-16,31-32H,1-2,7-8,17H2,3H3

InChI_3D 1S/C28H26N2O3S/c1-4-7-19-14-23(17-34-28-30-29-27(33-28)22-10-6-9-18(3)13-22)26(32)24(15-19)20-11-12-25(31)21(16-20)8-5-2/h4-6,9-16,31-32H,1-2,7-8,17H2,3H3

AuxInfo 1/0/N:21,22,25,23,24,1,26,27,4,2,3,5,7,9,8,6,28,13,14,10,15,11,16,12,17,18,19,20,29,30,32,33,31,34/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;s3d6;s2d7;d8s10;d4s7;s8d9;s6;s9;s5d15;s12d16;s11;;;;d21;d22;s13;s14s23;s15s24;s16;d19;d20s29;s19s20;s17;s18;s20s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;/rC:2.6475,-.0579,0;1.6947,-.3614,0;-7.4425,-1.7696,0;2.8593,.9248,0;-8.4005,-1.4651,0;-6.9168,-.1162,0;1.1633,1.2903,0;-5.5403,-2.3792,0;-3.8444,-2.0128,0;-6.7056,-1.0937,0;.9515,.3077,0;-5.7526,-1.3967,0;2.1183,1.6038,0;-4.5873,-2.6823,0;-7.8748,.1884,0;-4.0567,-1.0302,0;-8.6215,-.4845,0;-5.0119,-.7172,0;;-1.6198,0,0;-4.9058,-5.3088,0;-7.5563,2.8149,0;-4.1649,-4.6372,0;-8.2972,2.1433,0;2.329,2.5814,0;-4.3761,-3.6597,0;-8.086,1.1658,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;-.8125,.5908,0;-9.5745,-.1815,0;-5.2231,.2602,0;-2.571,.3086,0;3.0177,-.394,0;1.5893,-.8502,0;-7.3348,-2.2579,0;3.3358,1.0765,0;-8.7689,-1.8031,0;-6.5469,.2202,0;.7917,1.6248,0;-5.9102,-2.7156,0;-3.3686,-2.1664,0;-4.8002,-5.7975,0;-5.3818,-5.1559,0;-7.6619,3.3036,0;-7.0802,2.662,0;-3.6888,-4.7901,0;-8.7732,2.2962,0;1.8402,2.6867,0;2.8178,2.476,0;2.4343,3.0702,0;-3.8874,-3.5541,0;-4.8648,-3.7653,0;-8.5747,1.0602,0;-7.5973,1.2714,0;-3.6486,.0106,0;-2.9791,-.7322,0;-9.9439,-.5184,0;-4.8526,.596,0;

Duplicates CHEMBL5186894

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186894.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186894.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186894.sdf

Formula	C₂₈H₂₆N₂O₃S
MW	470.59
InChIKey	PTRNLLOPLXRJDO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.83
logP	6.8725
PSA	104.68
MR	138.602
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.33612
PM7_Total_Energy_ev	-5222.8582
PM7_Electronic_Energy_ev	-49603.86889
PM7_Dipole_Debye	6.50244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	-0.928
PM7_COSMO_Area_square_ang	442.64
PM7_COSMO_Volue_cubic_ang	626.16
PM7_Electron_Affinity_ev	0.928
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	7.961
PM7_Global_Hardness_ev	3.9805
PM7_Global_Softness_ev	0.25122472051249845
PM7_Chemical_Potential_ev	-4.9085
PM7_Electronigativity_ev	4.9085
PM7_Back_Donation_Energy_ev	-0.995125
PM7_Electrophilicity_ev	3.0264253548549176
OPENEYE_Name	4-allyl-2-(3-allyl-4-hydroxy-phenyl)-6-[[5-(m-tolyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenol
SMILES	c1cc(cc(c1)C)c2nnc(o2)SCc3cc(cc(c3O)c4ccc(c(c4)CC=C)O)CC=C
Canonical_SMILES	C=CCc1cc(CSc2nnc(o2)c2cccc(c2)C)c(c(c1)c1ccc(c(c1)CC=C)O)O
InChI	1/C28H26N2O3S/c1-4-7-19-14-23(17-34-28-30-29-27(33-28)22-10-6-9-18(3)13-22)26(32)24(15-19)20-11-12-25(31)21(16-20)8-5-2/h4-6,9-16,31-32H,1-2,7-8,17H2,3H3
InChI_3D	1S/C28H26N2O3S/c1-4-7-19-14-23(17-34-28-30-29-27(33-28)22-10-6-9-18(3)13-22)26(32)24(15-19)20-11-12-25(31)21(16-20)8-5-2/h4-6,9-16,31-32H,1-2,7-8,17H2,3H3
AuxInfo	1/0/N:21,22,25,23,24,1,26,27,4,2,3,5,7,9,8,6,28,13,14,10,15,11,16,12,17,18,19,20,29,30,32,33,31,34/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;s3d6;s2d7;d8s10;d4s7;s8d9;s6;s9;s5d15;s12d16;s11;;;;d21;d22;s13;s14s23;s15s24;s16;d19;d20s29;s19s20;s17;s18;s20s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;/rC:2.6475,-.0579,0;1.6947,-.3614,0;-7.4425,-1.7696,0;2.8593,.9248,0;-8.4005,-1.4651,0;-6.9168,-.1162,0;1.1633,1.2903,0;-5.5403,-2.3792,0;-3.8444,-2.0128,0;-6.7056,-1.0937,0;.9515,.3077,0;-5.7526,-1.3967,0;2.1183,1.6038,0;-4.5873,-2.6823,0;-7.8748,.1884,0;-4.0567,-1.0302,0;-8.6215,-.4845,0;-5.0119,-.7172,0;;-1.6198,0,0;-4.9058,-5.3088,0;-7.5563,2.8149,0;-4.1649,-4.6372,0;-8.2972,2.1433,0;2.329,2.5814,0;-4.3761,-3.6597,0;-8.086,1.1658,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;-.8125,.5908,0;-9.5745,-.1815,0;-5.2231,.2602,0;-2.571,.3086,0;3.0177,-.394,0;1.5893,-.8502,0;-7.3348,-2.2579,0;3.3358,1.0765,0;-8.7689,-1.8031,0;-6.5469,.2202,0;.7917,1.6248,0;-5.9102,-2.7156,0;-3.3686,-2.1664,0;-4.8002,-5.7975,0;-5.3818,-5.1559,0;-7.6619,3.3036,0;-7.0802,2.662,0;-3.6888,-4.7901,0;-8.7732,2.2962,0;1.8402,2.6867,0;2.8178,2.476,0;2.4343,3.0702,0;-3.8874,-3.5541,0;-4.8648,-3.7653,0;-8.5747,1.0602,0;-7.5973,1.2714,0;-3.6486,.0106,0;-2.9791,-.7322,0;-9.9439,-.5184,0;-4.8526,.596,0;
Duplicates	CHEMBL5186894
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186894.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186894.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186894.sdf