CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199362_p0 (2542323)

Formula C₃₂H₃₁N₃O₇S₂

MW 633.73

InChIKey FWDSDDUBGGLTLG-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 44

Number_Rings 7

Number_Bonds 81

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.59

logP 7.0352

PSA 140.03

MR 167.261

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.78306

PM7_Total_Energy_ev -7326.60749

PM7_Electronic_Energy_ev -77508.59373

PM7_Dipole_Debye 9.6595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.14

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 526.09

PM7_COSMO_Volue_cubic_ang 722.65

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 9.14

PM7_Energy_Gap_ev 8.457

PM7_Global_Hardness_ev 4.2285

PM7_Global_Softness_ev 0.23649048125812935

PM7_Chemical_Potential_ev -4.9115

PM7_Electronigativity_ev 4.9115

PM7_Back_Donation_Energy_ev -1.057125

PM7_Electrophilicity_ev 2.852410104055812

OPENEYE_Name ~{N}-[4-[(1~{S},3~{R},4~{S},7~{S},9~{S},10~{S})-9-[3-(benzenesulfonamido)phenyl]-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.0^{4,10}]decan-3-yl]phenyl]benzenesulfonamide

SMILES c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)C3(C4N5C(CO4)OC(C5O3)(c6cccc(c6)NS(=O)(=O)c7ccccc7)C)C

Canonical_SMILES C[C@@]1(O[C@@H]2N3[C@H]1OC[C@@H]3O[C@@]2(C)c1cccc(c1)NS(=O)(=O)c1ccccc1)c1ccc(cc1)NS(=O)(=O)c1ccccc1

InChI 1/C32H31N3O7S2/c1-31(22-16-18-24(19-17-22)33-43(36,37)26-12-5-3-6-13-26)29-35-28(21-40-29)41-32(2,30(35)42-31)23-10-9-11-25(20-23)34-44(38,39)27-14-7-4-8-15-27/h3-20,28-30,33-34H,21H2,1-2H3

InChI_3D 1S/C32H31N3O7S2/c1-31(22-16-18-24(19-17-22)33-43(36,37)26-12-5-3-6-13-26)29-35-28(21-40-29)41-32(2,30(35)42-31)23-10-9-11-25(20-23)34-44(38,39)27-14-7-4-8-15-27/h3-20,28-30,33-34H,21H2,1-2H3/t28-,29-,30-,31+,32-/m0/s1

AuxInfo 1/0/N:31,32,1,2,3,4,5,6,7,8,11,14,15,16,17,9,10,12,13,18,25,19,20,21,22,23,24,26,27,28,29,30,34,35,33,36,37,38,39,40,41,42,43,44/E:(5,6)(7,8)(12,13)(14,15)(16,17)(18,19)(36,37)(38,39)/CRV:43.6,44.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;;;s7;d9;s10;s3;d4;s5;d6;;s9d10;s8d18;s12d13;d11s18;d14s15;d16s17;;s25;;;s19s27;s20s28;s29;s30;s26s27s28;s21;s22;;;;;s25s27;s26s30;s28s29;s23s34d36d37;s24s35d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s25;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;s34;s35;/rC:-10.3866,4.45,0;1.7504,11.6748,0;-10.2259,5.437,0;-9.6159,3.8128,0;2.6932,11.3414,0;.9865,11.0295,0;-.5768,6.278,0;-.3942,5.2948,0;-4.6623,3.1182,0;-3.5607,4.4586,0;.1892,6.9289,0;-5.4389,3.7564,0;-4.3373,5.0968,0;-9.2849,5.7904,0;-8.6749,4.1662,0;2.8739,10.3526,0;1.1672,10.0407,0;1.3127,5.6068,0;-3.7271,3.4725,0;.5467,4.9558,0;-5.2803,4.749,0;1.1378,6.5966,0;-8.5046,5.1568,0;2.1118,9.6972,0;;.6927,1.1839,0;-1.6828,1.1702,0;-.5062,3.2339,0;-2.3751,2.3614,0;.8588,3.2339,0;-3.7083,1.2278,0;1.7952,3.5849,0;-.4986,1.8628,0;-6.6323,5.8601,0;2.4714,7.7298,0;-7.9201,6.4446,0;-7.2168,4.5723,0;3.2753,8.8933,0;1.3079,8.5337,0;-1.004,-.0139,0;1.3711,2.3752,0;-1.8835,3.2409,0;-7.5685,5.5085,0;2.2916,8.7135,0;-10.8547,4.2742,0;1.6605,12.1667,0;-10.6127,5.7539,0;-9.6984,3.3196,0;3.0737,11.6657,0;.5158,11.1983,0;-1.0479,6.4454,0;-.7752,4.971,0;-4.7433,2.6248,0;-3.0923,4.6337,0;.0978,7.4205,0;-5.9064,3.5792,0;-4.254,5.5898,0;-9.2046,6.2839,0;-8.2895,3.8476,0;3.3453,10.1859,0;.7852,9.718,0;1.7831,5.4373,0;.47,-.1707,0;-.0832,-.493,0;1.1257,.9339,0;-1.5554,1.6537,0;-.1517,2.8813,0;-3.3844,.8469,0;-4.0322,1.6087,0;-4.0892,.9039,0;1.6197,4.0531,0;2.2634,3.7604,0;1.9707,3.1167,0;-6.5505,6.3533,0;2.9423,7.5617,0;

Duplicates CHEMBL5199362_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199362_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199362_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199362_p0.sdf

Formula	C₃₂H₃₁N₃O₇S₂
MW	633.73
InChIKey	FWDSDDUBGGLTLG-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	44
Number_Rings	7
Number_Bonds	81
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.59
logP	7.0352
PSA	140.03
MR	167.261
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.78306
PM7_Total_Energy_ev	-7326.60749
PM7_Electronic_Energy_ev	-77508.59373
PM7_Dipole_Debye	9.6595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.14
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	526.09
PM7_COSMO_Volue_cubic_ang	722.65
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	9.14
PM7_Energy_Gap_ev	8.457
PM7_Global_Hardness_ev	4.2285
PM7_Global_Softness_ev	0.23649048125812935
PM7_Chemical_Potential_ev	-4.9115
PM7_Electronigativity_ev	4.9115
PM7_Back_Donation_Energy_ev	-1.057125
PM7_Electrophilicity_ev	2.852410104055812
OPENEYE_Name	~{N}-[4-[(1~{S},3~{R},4~{S},7~{S},9~{S},10~{S})-9-[3-(benzenesulfonamido)phenyl]-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.0^{4,10}]decan-3-yl]phenyl]benzenesulfonamide
SMILES	c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)C3(C4N5C(CO4)OC(C5O3)(c6cccc(c6)NS(=O)(=O)c7ccccc7)C)C
Canonical_SMILES	C[C@@]1(O[C@@H]2N3[C@H]1OC[C@@H]3O[C@@]2(C)c1cccc(c1)NS(=O)(=O)c1ccccc1)c1ccc(cc1)NS(=O)(=O)c1ccccc1
InChI	1/C32H31N3O7S2/c1-31(22-16-18-24(19-17-22)33-43(36,37)26-12-5-3-6-13-26)29-35-28(21-40-29)41-32(2,30(35)42-31)23-10-9-11-25(20-23)34-44(38,39)27-14-7-4-8-15-27/h3-20,28-30,33-34H,21H2,1-2H3
InChI_3D	1S/C32H31N3O7S2/c1-31(22-16-18-24(19-17-22)33-43(36,37)26-12-5-3-6-13-26)29-35-28(21-40-29)41-32(2,30(35)42-31)23-10-9-11-25(20-23)34-44(38,39)27-14-7-4-8-15-27/h3-20,28-30,33-34H,21H2,1-2H3/t28-,29-,30-,31+,32-/m0/s1
AuxInfo	1/0/N:31,32,1,2,3,4,5,6,7,8,11,14,15,16,17,9,10,12,13,18,25,19,20,21,22,23,24,26,27,28,29,30,34,35,33,36,37,38,39,40,41,42,43,44/E:(5,6)(7,8)(12,13)(14,15)(16,17)(18,19)(36,37)(38,39)/CRV:43.6,44.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;;;s7;d9;s10;s3;d4;s5;d6;;s9d10;s8d18;s12d13;d11s18;d14s15;d16s17;;s25;;;s19s27;s20s28;s29;s30;s26s27s28;s21;s22;;;;;s25s27;s26s30;s28s29;s23s34d36d37;s24s35d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s25;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;s34;s35;/rC:-10.3866,4.45,0;1.7504,11.6748,0;-10.2259,5.437,0;-9.6159,3.8128,0;2.6932,11.3414,0;.9865,11.0295,0;-.5768,6.278,0;-.3942,5.2948,0;-4.6623,3.1182,0;-3.5607,4.4586,0;.1892,6.9289,0;-5.4389,3.7564,0;-4.3373,5.0968,0;-9.2849,5.7904,0;-8.6749,4.1662,0;2.8739,10.3526,0;1.1672,10.0407,0;1.3127,5.6068,0;-3.7271,3.4725,0;.5467,4.9558,0;-5.2803,4.749,0;1.1378,6.5966,0;-8.5046,5.1568,0;2.1118,9.6972,0;;.6927,1.1839,0;-1.6828,1.1702,0;-.5062,3.2339,0;-2.3751,2.3614,0;.8588,3.2339,0;-3.7083,1.2278,0;1.7952,3.5849,0;-.4986,1.8628,0;-6.6323,5.8601,0;2.4714,7.7298,0;-7.9201,6.4446,0;-7.2168,4.5723,0;3.2753,8.8933,0;1.3079,8.5337,0;-1.004,-.0139,0;1.3711,2.3752,0;-1.8835,3.2409,0;-7.5685,5.5085,0;2.2916,8.7135,0;-10.8547,4.2742,0;1.6605,12.1667,0;-10.6127,5.7539,0;-9.6984,3.3196,0;3.0737,11.6657,0;.5158,11.1983,0;-1.0479,6.4454,0;-.7752,4.971,0;-4.7433,2.6248,0;-3.0923,4.6337,0;.0978,7.4205,0;-5.9064,3.5792,0;-4.254,5.5898,0;-9.2046,6.2839,0;-8.2895,3.8476,0;3.3453,10.1859,0;.7852,9.718,0;1.7831,5.4373,0;.47,-.1707,0;-.0832,-.493,0;1.1257,.9339,0;-1.5554,1.6537,0;-.1517,2.8813,0;-3.3844,.8469,0;-4.0322,1.6087,0;-4.0892,.9039,0;1.6197,4.0531,0;2.2634,3.7604,0;1.9707,3.1167,0;-6.5505,6.3533,0;2.9423,7.5617,0;
Duplicates	CHEMBL5199362_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199362_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199362_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199362_p0.sdf