CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188400_s0 (2530375)

Formula C₂₆H₂₈N₂O₅S₂

MW 512.64

InChIKey OXMTVOXEQIHFFD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.56

logP 7.1247

PSA 118.33

MR 139.553

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.83342

PM7_Total_Energy_ev -5773.48988

PM7_Electronic_Energy_ev -55951.79688

PM7_Dipole_Debye 6.89951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -0.929

PM7_COSMO_Area_square_ang 449.69

PM7_COSMO_Volue_cubic_ang 596.82

PM7_Electron_Affinity_ev 0.929

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -4.875

PM7_Electronigativity_ev 4.875

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 3.0113564368981245

OPENEYE_Name (3~{a}~{S},4~{S},9~{b}~{R})-~{N}-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)-2,3,3~{a},4,5,9~{b}-hexahydrofuro[3,2-c]quinoline-8-sulfonamide

SMILES c1cc(ccc1C2C3CCOC3c4cc(ccc4N2)S(=O)(=O)Nc5ccc(c(c5)C)C)S(=O)(=O)C

Canonical_SMILES Cc1ccc(cc1C)NS(=O)(=O)c1ccc2c(c1)[C@@H]1OCC[C@H]1[C@H](N2)c1ccc(cc1)S(=O)(=O)C

InChI 1/C26H28N2O5S2/c1-16-4-7-19(14-17(16)2)28-35(31,32)21-10-11-24-23(15-21)26-22(12-13-33-26)25(27-24)18-5-8-20(9-6-18)34(3,29)30/h4-11,14-15,22,25-28H,12-13H2,1-3H3

InChI_3D 1S/C26H28N2O5S2/c1-16-4-7-19(14-17(16)2)28-35(31,32)21-10-11-24-23(15-21)26-22(12-13-33-26)25(27-24)18-5-8-20(9-6-18)34(3,29)30/h4-11,14-15,22,25-28H,12-13H2,1-3H3/t22-,25+,26+/m0/s1

AuxInfo 1/0/N:24,25,26,3,1,2,5,6,7,8,4,19,20,10,9,13,14,11,16,17,18,23,12,15,21,22,27,28,29,30,31,32,33,34,35/E:(5,6)(8,9)(29,30)(31,32)/CRV:34.6,35.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d1;s2;d4;;;s1d2;s9;s3;s10d13;s4d12;s5d10;s6d7;s8d9;;s19;s11;s12;s19s21s22;s13;s14;;s15s21;s16;;;;;s20s22;s17s26d29d30;s18s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;/rC:5.0582,-1.8135,0;3.4276,-2.4064,0;-.8769,5.266,0;.8679,-.4978,0;-.874,4.2608,0;5.4017,-2.7582,0;3.7711,-3.3511,0;;.8679,1.5134,0;-2.609,4.2558,0;4.0729,-1.6424,0;1.7358,1.0056,0;-1.7458,5.761,0;-2.6119,5.261,0;1.7371,0,0;-1.74,3.7506,0;4.7599,-3.5318,0;0,1.0056,0;4.224,1.6775,0;3.817,2.5999,0;3.4748,.0022,0;2.6012,1.5124,0;3.4726,1.0054,0;-1.7487,6.761,0;-3.4786,5.7597,0;4.4182,-5.5182,0;2.6038,-.4989,0;-1.7349,2.0006,0;6.2978,-4.8347,0;5.6997,-6.1162,0;-1.365,.6356,0;-.37,2.3706,0;2.814,2.4976,0;5.358,-5.1764,0;-.8675,1.5031,0;5.3791,-1.4301,0;2.9354,-2.3188,0;-.445,5.5179,0;.8677,-.9978,0;-.4395,4.0133,0;5.8943,-2.8437,0;3.4485,-3.7331,0;-.4327,-.2506,0;.8679,2.0134,0;-3.042,4.0058,0;4.6578,1.9261,0;4.5166,1.272,0;3.7146,3.0893,0;4.293,2.7529,0;3.9671,.0895,0;2.1963,1.8057,0;3.0394,.7556,0;-2.2487,6.7595,0;-1.2487,6.7624,0;-1.7502,7.261,0;-3.728,5.3263,0;-3.2292,6.1931,0;-3.912,6.0091,0;4.5891,-5.9881,0;4.2473,-5.0483,0;3.9483,-5.6891,0;2.6037,-.9989,0;-2.1672,1.7493,0;

Duplicates CHEMBL5188400_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188400_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188400_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188400_s0.sdf

Formula	C₂₆H₂₈N₂O₅S₂
MW	512.64
InChIKey	OXMTVOXEQIHFFD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.56
logP	7.1247
PSA	118.33
MR	139.553
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.83342
PM7_Total_Energy_ev	-5773.48988
PM7_Electronic_Energy_ev	-55951.79688
PM7_Dipole_Debye	6.89951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-0.929
PM7_COSMO_Area_square_ang	449.69
PM7_COSMO_Volue_cubic_ang	596.82
PM7_Electron_Affinity_ev	0.929
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-4.875
PM7_Electronigativity_ev	4.875
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	3.0113564368981245
OPENEYE_Name	(3~{a}~{S},4~{S},9~{b}~{R})-~{N}-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)-2,3,3~{a},4,5,9~{b}-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
SMILES	c1cc(ccc1C2C3CCOC3c4cc(ccc4N2)S(=O)(=O)Nc5ccc(c(c5)C)C)S(=O)(=O)C
Canonical_SMILES	Cc1ccc(cc1C)NS(=O)(=O)c1ccc2c(c1)[C@@H]1OCC[C@H]1[C@H](N2)c1ccc(cc1)S(=O)(=O)C
InChI	1/C26H28N2O5S2/c1-16-4-7-19(14-17(16)2)28-35(31,32)21-10-11-24-23(15-21)26-22(12-13-33-26)25(27-24)18-5-8-20(9-6-18)34(3,29)30/h4-11,14-15,22,25-28H,12-13H2,1-3H3
InChI_3D	1S/C26H28N2O5S2/c1-16-4-7-19(14-17(16)2)28-35(31,32)21-10-11-24-23(15-21)26-22(12-13-33-26)25(27-24)18-5-8-20(9-6-18)34(3,29)30/h4-11,14-15,22,25-28H,12-13H2,1-3H3/t22-,25+,26+/m0/s1
AuxInfo	1/0/N:24,25,26,3,1,2,5,6,7,8,4,19,20,10,9,13,14,11,16,17,18,23,12,15,21,22,27,28,29,30,31,32,33,34,35/E:(5,6)(8,9)(29,30)(31,32)/CRV:34.6,35.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d1;s2;d4;;;s1d2;s9;s3;s10d13;s4d12;s5d10;s6d7;s8d9;;s19;s11;s12;s19s21s22;s13;s14;;s15s21;s16;;;;;s20s22;s17s26d29d30;s18s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;/rC:5.0582,-1.8135,0;3.4276,-2.4064,0;-.8769,5.266,0;.8679,-.4978,0;-.874,4.2608,0;5.4017,-2.7582,0;3.7711,-3.3511,0;;.8679,1.5134,0;-2.609,4.2558,0;4.0729,-1.6424,0;1.7358,1.0056,0;-1.7458,5.761,0;-2.6119,5.261,0;1.7371,0,0;-1.74,3.7506,0;4.7599,-3.5318,0;0,1.0056,0;4.224,1.6775,0;3.817,2.5999,0;3.4748,.0022,0;2.6012,1.5124,0;3.4726,1.0054,0;-1.7487,6.761,0;-3.4786,5.7597,0;4.4182,-5.5182,0;2.6038,-.4989,0;-1.7349,2.0006,0;6.2978,-4.8347,0;5.6997,-6.1162,0;-1.365,.6356,0;-.37,2.3706,0;2.814,2.4976,0;5.358,-5.1764,0;-.8675,1.5031,0;5.3791,-1.4301,0;2.9354,-2.3188,0;-.445,5.5179,0;.8677,-.9978,0;-.4395,4.0133,0;5.8943,-2.8437,0;3.4485,-3.7331,0;-.4327,-.2506,0;.8679,2.0134,0;-3.042,4.0058,0;4.6578,1.9261,0;4.5166,1.272,0;3.7146,3.0893,0;4.293,2.7529,0;3.9671,.0895,0;2.1963,1.8057,0;3.0394,.7556,0;-2.2487,6.7595,0;-1.2487,6.7624,0;-1.7502,7.261,0;-3.728,5.3263,0;-3.2292,6.1931,0;-3.912,6.0091,0;4.5891,-5.9881,0;4.2473,-5.0483,0;3.9483,-5.6891,0;2.6037,-.9989,0;-2.1672,1.7493,0;
Duplicates	CHEMBL5188400_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188400_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188400_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188400_s0.sdf