CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193579 (106896)

Formula C₂₉H₃₅N₃O₃S

MW 505.67

InChIKey LZLZXASCHMCHLP-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.01

logP 5.279

PSA 123.58

MR 142.832

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.50933

PM7_Total_Energy_ev -5655.89259

PM7_Electronic_Energy_ev -59357.65839

PM7_Dipole_Debye 4.61533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev -1.406

PM7_COSMO_Area_square_ang 455.8

PM7_COSMO_Volue_cubic_ang 623.98

PM7_Electron_Affinity_ev 1.406

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 7.818

PM7_Global_Hardness_ev 3.909

PM7_Global_Softness_ev 0.2558199027884369

PM7_Chemical_Potential_ev -5.315

PM7_Electronigativity_ev 5.315

PM7_Back_Donation_Energy_ev -0.97725

PM7_Electrophilicity_ev 3.6133569966743413

OPENEYE_Name 2-[(4~{S},4~{a}~{R},7~{R},8~{R},8~{a}~{S})-7-hydroxy-8-(hydroxymethyl)-4~{a},8-dimethyl-2-(3-pyridyl)-4,5,6,7,8~{a},9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-~{N}-[(1~{R})-1-phenylethyl]acetamide

SMILES c1ccc(cc1)C(C)NC(=O)CC2c3c(sc(n3)c4cccnc4)CC5C2(CCC(C5(C)CO)O)C

Canonical_SMILES OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1Cc1sc(nc1[C@H]2CC(=O)N[C@@H](c1ccccc1)C)c1cccnc1)C

InChI 1/C29H35N3O3S/c1-18(19-8-5-4-6-9-19)31-25(35)14-21-26-22(36-27(32-26)20-10-7-13-30-16-20)15-23-28(21,2)12-11-24(34)29(23,3)17-33/h4-10,13,16,18,21,23-24,33-34H,11-12,14-15,17H2,1-3H3,(H,31,35)/f/h31H

InChI_3D 1S/C29H35N3O3S/c1-18(19-8-5-4-6-9-19)31-25(35)14-21-26-22(36-27(32-26)20-10-7-13-30-16-20)15-23-28(21,2)12-11-24(34)29(23,3)17-33/h4-10,13,16,18,21,23-24,33-34H,11-12,14-15,17H2,1-3H3,(H,31,35)/t18-,21-,23+,24-,28+,29+/m1/s1

AuxInfo 1/1/N:26,24,25,1,2,3,4,6,7,5,17,18,8,27,16,9,28,29,11,10,19,13,20,21,15,12,14,22,23,30,32,31,35,34,33,36/E:(5,6)(8,9)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;;d12;s10;;s13;;s17;s12;s16;s17;s18s19s20;s20s21;s22;s23;;s15s19;s23;s11s26;d8s9;s12d14;s15s29;d15;s21;s28;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s32;s34;s35;/rC:6.5681,-6.6559,0;6.9194,-5.7196,0;5.5826,-6.8256,0;7.5301,1.3568,0;6.5301,1.3531,0;6.2786,-4.9451,0;4.9418,-6.0511,0;8.0334,.4866,0;6.5314,-.382,0;6.0282,.4882,0;5.2866,-5.107,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;3.882,-2.0509,0;2.6189,1.5014,0;;.8671,-.5065,0;2.6071,-.5099,0;1.7499,1.0008,0;.0051,1.0096,0;1.744,-.0048,0;.8772,1.5129,0;.8804,.4994,0;-.2444,2.8563,0;4.9415,-3.1212,0;3.2446,-1.2804,0;2.0085,2.8481,0;4.171,-3.7586,0;7.5366,-.3872,0;4.4389,-.3208,0;3.5335,-2.9882,0;4.868,-1.884,0;-1.7193,.7116,0;2.6549,3.6111,0;4.4402,1.2993,0;6.8869,-7.0412,0;7.4125,-5.6369,0;5.409,-7.2945,0;7.7792,1.7903,0;6.2798,1.786,0;6.4542,-4.477,0;4.4491,-6.136,0;8.5334,.4884,0;6.2805,-.8145,0;2.2988,1.8855,0;2.9424,1.8826,0;-.1734,-.469,0;-.492,.0893,0;1.1868,-.8909,0;.5439,-.888,0;2.2833,-.8909,0;2.1821,.7493,0;-.1651,1.4798,0;1.1325,.9312,0;.6283,.0677,0;.4486,.7516,0;-.6282,2.5358,0;.1395,3.1767,0;-.5648,3.2401,0;4.6227,-2.7359,0;5.2602,-3.5064,0;5.3267,-2.8024,0;3.6298,-.9616,0;2.8593,-1.5991,0;1.627,3.1713,0;2.3899,2.5249,0;3.7858,-4.0774,0;3.0405,-3.0716,0;-2.0394,1.0957,0;2.4861,4.0817,0;

Duplicates ChEBI193579

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193579.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193579.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193579.sdf

Formula	C₂₉H₃₅N₃O₃S
MW	505.67
InChIKey	LZLZXASCHMCHLP-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.01
logP	5.279
PSA	123.58
MR	142.832
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.50933
PM7_Total_Energy_ev	-5655.89259
PM7_Electronic_Energy_ev	-59357.65839
PM7_Dipole_Debye	4.61533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	-1.406
PM7_COSMO_Area_square_ang	455.8
PM7_COSMO_Volue_cubic_ang	623.98
PM7_Electron_Affinity_ev	1.406
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	7.818
PM7_Global_Hardness_ev	3.909
PM7_Global_Softness_ev	0.2558199027884369
PM7_Chemical_Potential_ev	-5.315
PM7_Electronigativity_ev	5.315
PM7_Back_Donation_Energy_ev	-0.97725
PM7_Electrophilicity_ev	3.6133569966743413
OPENEYE_Name	2-[(4~{S},4~{a}~{R},7~{R},8~{R},8~{a}~{S})-7-hydroxy-8-(hydroxymethyl)-4~{a},8-dimethyl-2-(3-pyridyl)-4,5,6,7,8~{a},9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-~{N}-[(1~{R})-1-phenylethyl]acetamide
SMILES	c1ccc(cc1)C(C)NC(=O)CC2c3c(sc(n3)c4cccnc4)CC5C2(CCC(C5(C)CO)O)C
Canonical_SMILES	OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1Cc1sc(nc1[C@H]2CC(=O)N[C@@H](c1ccccc1)C)c1cccnc1)C
InChI	1/C29H35N3O3S/c1-18(19-8-5-4-6-9-19)31-25(35)14-21-26-22(36-27(32-26)20-10-7-13-30-16-20)15-23-28(21,2)12-11-24(34)29(23,3)17-33/h4-10,13,16,18,21,23-24,33-34H,11-12,14-15,17H2,1-3H3,(H,31,35)/f/h31H
InChI_3D	1S/C29H35N3O3S/c1-18(19-8-5-4-6-9-19)31-25(35)14-21-26-22(36-27(32-26)20-10-7-13-30-16-20)15-23-28(21,2)12-11-24(34)29(23,3)17-33/h4-10,13,16,18,21,23-24,33-34H,11-12,14-15,17H2,1-3H3,(H,31,35)/t18-,21-,23+,24-,28+,29+/m1/s1
AuxInfo	1/1/N:26,24,25,1,2,3,4,6,7,5,17,18,8,27,16,9,28,29,11,10,19,13,20,21,15,12,14,22,23,30,32,31,35,34,33,36/E:(5,6)(8,9)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;;d12;s10;;s13;;s17;s12;s16;s17;s18s19s20;s20s21;s22;s23;;s15s19;s23;s11s26;d8s9;s12d14;s15s29;d15;s21;s28;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s32;s34;s35;/rC:6.5681,-6.6559,0;6.9194,-5.7196,0;5.5826,-6.8256,0;7.5301,1.3568,0;6.5301,1.3531,0;6.2786,-4.9451,0;4.9418,-6.0511,0;8.0334,.4866,0;6.5314,-.382,0;6.0282,.4882,0;5.2866,-5.107,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;3.882,-2.0509,0;2.6189,1.5014,0;;.8671,-.5065,0;2.6071,-.5099,0;1.7499,1.0008,0;.0051,1.0096,0;1.744,-.0048,0;.8772,1.5129,0;.8804,.4994,0;-.2444,2.8563,0;4.9415,-3.1212,0;3.2446,-1.2804,0;2.0085,2.8481,0;4.171,-3.7586,0;7.5366,-.3872,0;4.4389,-.3208,0;3.5335,-2.9882,0;4.868,-1.884,0;-1.7193,.7116,0;2.6549,3.6111,0;4.4402,1.2993,0;6.8869,-7.0412,0;7.4125,-5.6369,0;5.409,-7.2945,0;7.7792,1.7903,0;6.2798,1.786,0;6.4542,-4.477,0;4.4491,-6.136,0;8.5334,.4884,0;6.2805,-.8145,0;2.2988,1.8855,0;2.9424,1.8826,0;-.1734,-.469,0;-.492,.0893,0;1.1868,-.8909,0;.5439,-.888,0;2.2833,-.8909,0;2.1821,.7493,0;-.1651,1.4798,0;1.1325,.9312,0;.6283,.0677,0;.4486,.7516,0;-.6282,2.5358,0;.1395,3.1767,0;-.5648,3.2401,0;4.6227,-2.7359,0;5.2602,-3.5064,0;5.3267,-2.8024,0;3.6298,-.9616,0;2.8593,-1.5991,0;1.627,3.1713,0;2.3899,2.5249,0;3.7858,-4.0774,0;3.0405,-3.0716,0;-2.0394,1.0957,0;2.4861,4.0817,0;
Duplicates	ChEBI193579
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193579.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193579.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193579.sdf