CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104547_p0_t0 (4728)

Formula C₂₆H₃₃N₅O₃S

MW 495.64

InChIKey YFRYSHSHJHHONT-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 8

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.98

logP 5.4542

PSA 117.89

MR 146.235

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.88362

PM7_Total_Energy_ev -5630.33896

PM7_Electronic_Energy_ev -51848.55164

PM7_Dipole_Debye 2.83977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.847

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 510.22

PM7_COSMO_Volue_cubic_ang 602.94

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 7.847

PM7_Energy_Gap_ev 6.862

PM7_Global_Hardness_ev 3.431

PM7_Global_Softness_ev 0.29146021568055963

PM7_Chemical_Potential_ev -4.416

PM7_Electronigativity_ev 4.416

PM7_Back_Donation_Energy_ev -0.85775

PM7_Electrophilicity_ev 2.8418909938793355

OPENEYE_Name (1~{Z})-~{N}-[4-[(~{E})-[4-(dimethylamino)phenyl]azo]phenyl]-1-[[(1~{S},2~{S},3~{R},5~{R},8~{R})-2-ethoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]methanimidothioic acid

SMILES c1cc(ccc1N=C(OC2CC3CCC(C2C(=O)OCC)N3C)S)N=Nc4ccc(cc4)N(C)C

Canonical_SMILES CCOC(=O)[C@@H]1[C@H](O/C(=N/c2ccc(cc2)/N=N/c2ccc(cc2)N(C)C)/S)C[C@@H]2N([C@H]1CC2)C

InChI 1/C26H33N5O3S/c1-5-33-25(32)24-22-15-14-21(31(22)4)16-23(24)34-26(35)27-17-6-8-18(9-7-17)28-29-19-10-12-20(13-11-19)30(2)3/h6-13,21-24H,5,14-16H2,1-4H3,(H,27,35)/f/h35H

InChI_3D 1S/C26H33N5O3S/c1-5-33-25(32)24-22-15-14-21(31(22)4)16-23(24)34-26(35)27-17-6-8-18(9-7-17)28-29-19-10-12-20(13-11-19)30(2)3/h6-13,21-24H,5,14-16H2,1-4H3,(H,27,35)/b29-28+/t21-,22+,23-,24+/m1/s1

AuxInfo 1/1/N:22,24,25,23,26,1,2,3,4,5,6,7,8,15,16,17,9,10,11,12,19,20,21,18,13,14,27,28,29,31,30,32,33,34,35/E:(2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s15;;s13;s15s17;s16s18;s17s18;;;;;s22;s9w14;s10;s11w28;s19s20s23;s12s24s25;d13;s13s26;s14s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s35;/rC:1.5293,3.2629,0;2.8769,2.17,0;2.1625,4.0436,0;3.51,2.9507,0;6.3906,5.1276,0;5.0431,6.2204,0;7.0238,5.9083,0;5.6762,7.0012,0;1.8897,2.33,0;3.1561,3.8914,0;5.4034,5.2876,0;6.6698,6.849,0;-1.1014,-.7406,0;1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-.6511,-3.3477,0;-2.0701,4.8241,0;8.2873,7.4685,0;6.942,8.5596,0;-.4894,-2.3609,0;1.2598,1.5533,0;3.786,4.6681,0;4.7735,4.5109,0;-1.9728,3.8288,0;7.2997,7.6257,0;-2.0369,-1.0939,0;-.3277,-1.374,0;.9876,-.1572,0;2.605,.4623,0;1.0354,3.3407,0;3.055,1.7028,0;1.9823,4.51,0;4.0036,2.8706,0;6.5687,4.6604,0;4.5492,6.2983,0;7.5173,5.8282,0;5.496,7.4676,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-.1577,-3.4286,0;-1.1446,-3.2668,0;-.732,-3.8411,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;8.2087,6.9747,0;8.7811,7.3899,0;8.3659,7.9623,0;7.409,8.7384,0;6.7632,9.0265,0;6.4751,8.3807,0;-.9828,-2.28,0;.004,-2.4417,0;2.7839,-.0046,0;

Duplicates CHEMBL104547_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104547_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104547_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104547_p0_t0.sdf

Formula	C₂₆H₃₃N₅O₃S
MW	495.64
InChIKey	YFRYSHSHJHHONT-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	8
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.98
logP	5.4542
PSA	117.89
MR	146.235
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.88362
PM7_Total_Energy_ev	-5630.33896
PM7_Electronic_Energy_ev	-51848.55164
PM7_Dipole_Debye	2.83977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.847
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	510.22
PM7_COSMO_Volue_cubic_ang	602.94
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	7.847
PM7_Energy_Gap_ev	6.862
PM7_Global_Hardness_ev	3.431
PM7_Global_Softness_ev	0.29146021568055963
PM7_Chemical_Potential_ev	-4.416
PM7_Electronigativity_ev	4.416
PM7_Back_Donation_Energy_ev	-0.85775
PM7_Electrophilicity_ev	2.8418909938793355
OPENEYE_Name	(1~{Z})-~{N}-[4-[(~{E})-[4-(dimethylamino)phenyl]azo]phenyl]-1-[[(1~{S},2~{S},3~{R},5~{R},8~{R})-2-ethoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]methanimidothioic acid
SMILES	c1cc(ccc1N=C(OC2CC3CCC(C2C(=O)OCC)N3C)S)N=Nc4ccc(cc4)N(C)C
Canonical_SMILES	CCOC(=O)[C@@H]1[C@H](O/C(=N/c2ccc(cc2)/N=N/c2ccc(cc2)N(C)C)/S)C[C@@H]2N([C@H]1CC2)C
InChI	1/C26H33N5O3S/c1-5-33-25(32)24-22-15-14-21(31(22)4)16-23(24)34-26(35)27-17-6-8-18(9-7-17)28-29-19-10-12-20(13-11-19)30(2)3/h6-13,21-24H,5,14-16H2,1-4H3,(H,27,35)/f/h35H
InChI_3D	1S/C26H33N5O3S/c1-5-33-25(32)24-22-15-14-21(31(22)4)16-23(24)34-26(35)27-17-6-8-18(9-7-17)28-29-19-10-12-20(13-11-19)30(2)3/h6-13,21-24H,5,14-16H2,1-4H3,(H,27,35)/b29-28+/t21-,22+,23-,24+/m1/s1
AuxInfo	1/1/N:22,24,25,23,26,1,2,3,4,5,6,7,8,15,16,17,9,10,11,12,19,20,21,18,13,14,27,28,29,31,30,32,33,34,35/E:(2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s15;;s13;s15s17;s16s18;s17s18;;;;;s22;s9w14;s10;s11w28;s19s20s23;s12s24s25;d13;s13s26;s14s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s35;/rC:1.5293,3.2629,0;2.8769,2.17,0;2.1625,4.0436,0;3.51,2.9507,0;6.3906,5.1276,0;5.0431,6.2204,0;7.0238,5.9083,0;5.6762,7.0012,0;1.8897,2.33,0;3.1561,3.8914,0;5.4034,5.2876,0;6.6698,6.849,0;-1.1014,-.7406,0;1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-.6511,-3.3477,0;-2.0701,4.8241,0;8.2873,7.4685,0;6.942,8.5596,0;-.4894,-2.3609,0;1.2598,1.5533,0;3.786,4.6681,0;4.7735,4.5109,0;-1.9728,3.8288,0;7.2997,7.6257,0;-2.0369,-1.0939,0;-.3277,-1.374,0;.9876,-.1572,0;2.605,.4623,0;1.0354,3.3407,0;3.055,1.7028,0;1.9823,4.51,0;4.0036,2.8706,0;6.5687,4.6604,0;4.5492,6.2983,0;7.5173,5.8282,0;5.496,7.4676,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-.1577,-3.4286,0;-1.1446,-3.2668,0;-.732,-3.8411,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;8.2087,6.9747,0;8.7811,7.3899,0;8.3659,7.9623,0;7.409,8.7384,0;6.7632,9.0265,0;6.4751,8.3807,0;-.9828,-2.28,0;.004,-2.4417,0;2.7839,-.0046,0;
Duplicates	CHEMBL104547_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104547_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104547_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104547_p0_t0.sdf