CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194340_s0 (2536947)

Formula C₂₆H₂₇NO₅S

MW 465.56

InChIKey GGHIHMFABRTXKB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 4.4965

PSA 89.13

MR 129.831

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.90108

PM7_Total_Energy_ev -5396.21678

PM7_Electronic_Energy_ev -51622.15369

PM7_Dipole_Debye 5.32304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.583

PM7_LUMO_Energy_ev -1.447

PM7_COSMO_Area_square_ang 423.11

PM7_COSMO_Volue_cubic_ang 555.8

PM7_Electron_Affinity_ev 1.447

PM7_Ionization_Energy_ev 9.583

PM7_Energy_Gap_ev 8.136

PM7_Global_Hardness_ev 4.068

PM7_Global_Softness_ev 0.24582104228121926

PM7_Chemical_Potential_ev -5.515

PM7_Electronigativity_ev 5.515

PM7_Back_Donation_Energy_ev -1.017

PM7_Electrophilicity_ev 3.738351155358899

OPENEYE_Name (3~{S})-3-[[2-(benzenesulfonylmethyl)phenyl]methyl]-5-isopropyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

SMILES c1ccc(cc1)S(=O)(=O)Cc2ccccc2CC3C(=O)N(C4(C=CC(=O)C=C4)OC3)C(C)C

Canonical_SMILES O=C1C=C[C@]2(C=C1)OC[C@@H](C(=O)N2C(C)C)Cc1ccccc1CS(=O)(=O)c1ccccc1

InChI 1/C26H27NO5S/c1-19(2)27-25(29)22(17-32-26(27)14-12-23(28)13-15-26)16-20-8-6-7-9-21(20)18-33(30,31)24-10-4-3-5-11-24/h3-15,19,22H,16-18H2,1-2H3

InChI_3D 1S/C26H27NO5S/c1-19(2)27-25(29)22(17-32-26(27)14-12-23(28)13-15-26)16-20-8-6-7-9-21(20)18-33(30,31)24-10-4-3-5-11-24/h3-15,19,22H,16-18H2,1-2H3/t22-/m0/s1

AuxInfo 1/0/N:22,23,1,4,5,2,3,6,7,8,9,13,14,15,16,24,19,25,26,10,11,20,17,12,18,21,27,28,29,30,31,32,33/E:(1,2)(4,5)(10,11)(12,13)(14,15)(30,31)/CRV:33.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;d13;d14;s13s14;;;s18s19;s15s16;;;s10s20;s11;s22s23;s18s21s26;d17;d18;;;s19s21;s12s25d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s16;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;/rC:7.9508,-3.5328,0;6.7398,3.3828,0;7.6801,3.0423,0;7.0105,-3.1924,0;8.7195,-2.8931,0;5.9711,2.7431,0;7.8535,2.0522,0;6.8371,-2.2023,0;8.5461,-1.903,0;6.1445,1.7529,0;7.0866,1.4025,0;7.604,-1.5525,0;.5079,-.87,0;.5079,.8756,0;1.5181,-.87,0;1.5181,.8756,0;;3.5231,-.8732,0;3.5307,.8664,0;4.0306,-.006,0;2.0231,.0024,0;1.1405,-3.2472,0;2.5077,-2.8855,0;5.3758,1.1133,0;7.2591,.4175,0;1.6433,-2.3828,0;2.5231,-.87,0;-1,-.0014,0;4.0192,-1.7415,0;6.4465,-.74,0;8.4166,-.395,0;2.5231,.8716,0;7.4315,-.5675,0;8.037,-4.0253,0;6.6536,3.8753,0;8.0631,3.3638,0;6.6276,-3.5139,0;9.1889,-3.0654,0;5.5017,2.9153,0;8.3236,1.882,0;6.367,-2.0321,0;8.9304,-1.5832,0;.2589,-1.3036,0;.2583,1.3089,0;1.7679,-1.3032,0;1.7679,1.3087,0;3.4461,1.3592,0;4.0012,1.0356,0;4.412,-.3293,0;.7083,-2.9958,0;1.5727,-3.4986,0;.8891,-3.6794,0;2.2563,-3.3177,0;2.7591,-2.4533,0;2.9399,-3.1369,0;5.6956,.729,0;5.056,1.4977,0;7.7516,.5037,0;6.7666,.3312,0;1.2111,-2.1314,0;

Duplicates CHEMBL5194340_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194340_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194340_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194340_s0.sdf

Formula	C₂₆H₂₇NO₅S
MW	465.56
InChIKey	GGHIHMFABRTXKB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	4.4965
PSA	89.13
MR	129.831
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.90108
PM7_Total_Energy_ev	-5396.21678
PM7_Electronic_Energy_ev	-51622.15369
PM7_Dipole_Debye	5.32304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.583
PM7_LUMO_Energy_ev	-1.447
PM7_COSMO_Area_square_ang	423.11
PM7_COSMO_Volue_cubic_ang	555.8
PM7_Electron_Affinity_ev	1.447
PM7_Ionization_Energy_ev	9.583
PM7_Energy_Gap_ev	8.136
PM7_Global_Hardness_ev	4.068
PM7_Global_Softness_ev	0.24582104228121926
PM7_Chemical_Potential_ev	-5.515
PM7_Electronigativity_ev	5.515
PM7_Back_Donation_Energy_ev	-1.017
PM7_Electrophilicity_ev	3.738351155358899
OPENEYE_Name	(3~{S})-3-[[2-(benzenesulfonylmethyl)phenyl]methyl]-5-isopropyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILES	c1ccc(cc1)S(=O)(=O)Cc2ccccc2CC3C(=O)N(C4(C=CC(=O)C=C4)OC3)C(C)C
Canonical_SMILES	O=C1C=C[C@]2(C=C1)OC[C@@H](C(=O)N2C(C)C)Cc1ccccc1CS(=O)(=O)c1ccccc1
InChI	1/C26H27NO5S/c1-19(2)27-25(29)22(17-32-26(27)14-12-23(28)13-15-26)16-20-8-6-7-9-21(20)18-33(30,31)24-10-4-3-5-11-24/h3-15,19,22H,16-18H2,1-2H3
InChI_3D	1S/C26H27NO5S/c1-19(2)27-25(29)22(17-32-26(27)14-12-23(28)13-15-26)16-20-8-6-7-9-21(20)18-33(30,31)24-10-4-3-5-11-24/h3-15,19,22H,16-18H2,1-2H3/t22-/m0/s1
AuxInfo	1/0/N:22,23,1,4,5,2,3,6,7,8,9,13,14,15,16,24,19,25,26,10,11,20,17,12,18,21,27,28,29,30,31,32,33/E:(1,2)(4,5)(10,11)(12,13)(14,15)(30,31)/CRV:33.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;d13;d14;s13s14;;;s18s19;s15s16;;;s10s20;s11;s22s23;s18s21s26;d17;d18;;;s19s21;s12s25d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s16;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;/rC:7.9508,-3.5328,0;6.7398,3.3828,0;7.6801,3.0423,0;7.0105,-3.1924,0;8.7195,-2.8931,0;5.9711,2.7431,0;7.8535,2.0522,0;6.8371,-2.2023,0;8.5461,-1.903,0;6.1445,1.7529,0;7.0866,1.4025,0;7.604,-1.5525,0;.5079,-.87,0;.5079,.8756,0;1.5181,-.87,0;1.5181,.8756,0;;3.5231,-.8732,0;3.5307,.8664,0;4.0306,-.006,0;2.0231,.0024,0;1.1405,-3.2472,0;2.5077,-2.8855,0;5.3758,1.1133,0;7.2591,.4175,0;1.6433,-2.3828,0;2.5231,-.87,0;-1,-.0014,0;4.0192,-1.7415,0;6.4465,-.74,0;8.4166,-.395,0;2.5231,.8716,0;7.4315,-.5675,0;8.037,-4.0253,0;6.6536,3.8753,0;8.0631,3.3638,0;6.6276,-3.5139,0;9.1889,-3.0654,0;5.5017,2.9153,0;8.3236,1.882,0;6.367,-2.0321,0;8.9304,-1.5832,0;.2589,-1.3036,0;.2583,1.3089,0;1.7679,-1.3032,0;1.7679,1.3087,0;3.4461,1.3592,0;4.0012,1.0356,0;4.412,-.3293,0;.7083,-2.9958,0;1.5727,-3.4986,0;.8891,-3.6794,0;2.2563,-3.3177,0;2.7591,-2.4533,0;2.9399,-3.1369,0;5.6956,.729,0;5.056,1.4977,0;7.7516,.5037,0;6.7666,.3312,0;1.2111,-2.1314,0;
Duplicates	CHEMBL5194340_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194340_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194340_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194340_s0.sdf