CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190475_p0 (2532706)

Formula C₂₉H₄₀N₄O₆S₂

MW 604.78

InChIKey WSESQHONPXURFP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.91

logP 4.4187

PSA 133.09

MR 169.513

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.92656

PM7_Total_Energy_ev -6971.70562

PM7_Electronic_Energy_ev -74862.40107

PM7_Dipole_Debye 7.12967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev -0.148

PM7_COSMO_Area_square_ang 539.47

PM7_COSMO_Volue_cubic_ang 715.99

PM7_Electron_Affinity_ev 0.148

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 8.737

PM7_Global_Hardness_ev 4.3685

PM7_Global_Softness_ev 0.22891152569531875

PM7_Chemical_Potential_ev -4.5165

PM7_Electronigativity_ev 4.5165

PM7_Back_Donation_Energy_ev -1.092125

PM7_Electrophilicity_ev 2.334757039029415

OPENEYE_Name ~{N}-[(1~{S})-1-(benzyloxymethyl)-2-[(1~{S})-1-methylsulfonylspiro[indoline-3,4'-piperidine]-1'-yl]-2-oxo-ethyl]-1-methyl-piperidine-4-sulfonamide

SMILES c1ccc(cc1)COCC(C(=O)N2CCC3(c4ccccc4N(C3)S(=O)(=O)C)CC2)NS(=O)(=O)C5CCN(CC5)C

Canonical_SMILES CN1CCC(CC1)S(=O)(=O)N[C@H](C(=O)N1CC[C@]2(CC1)CN(c1c2cccc1)S(=O)(=O)C)COCc1ccccc1

InChI 1/C29H40N4O6S2/c1-31-16-12-24(13-17-31)41(37,38)30-26(21-39-20-23-8-4-3-5-9-23)28(34)32-18-14-29(15-19-32)22-33(40(2,35)36)27-11-7-6-10-25(27)29/h3-11,24,26,30H,12-22H2,1-2H3

InChI_3D 1S/C29H40N4O6S2/c1-31-16-12-24(13-17-31)41(37,38)30-26(21-39-20-23-8-4-3-5-9-23)28(34)32-18-14-29(15-19-32)22-33(40(2,35)36)27-11-7-6-10-25(27)29/h3-11,24,26,30H,12-22H2,1-2H3/t26-/m0/s1

AuxInfo 1/0/N:25,26,1,3,4,2,5,7,8,6,9,14,15,16,17,18,19,20,21,27,28,22,11,23,10,29,12,13,24,33,32,31,30,34,37,38,35,36,39,41,40/E:(4,5)(8,9)(12,13)(14,15)(16,17)(18,19)(35,36)(37,38)/CRV:40.6,41.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s14;s15;s16;s17;;s14s15;s10s16s17s22;;;s11;;s13s28;s12s22;s13s20s21;s18s19s25;s29;d13;;;;;s27s28;s23s33d35d36;s26s30d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s33;/rC:7.0686,-5.1088,0;-3.4055,-2.2797,0;6.8988,-4.1233,0;6.3038,-5.7531,0;-4.2889,-2.7483,0;-2.558,-2.8104,0;5.9545,-3.7786,0;5.3596,-5.4084,0;-4.3248,-3.7477,0;-2.5938,-3.8098,0;5.1801,-4.4194,0;-3.4772,-4.2784,0;1.0798,-3.9871,0;-.8675,.4975,0;.8675,.4975,0;-1.2331,-5.2718,0;-1.5322,-3.5658,0;-.8675,1.5027,0;.8675,1.5027,0;-.2481,-5.0991,0;-.5473,-3.3931,0;-2.3144,-5.4035,0;;-1.8752,-4.5051,0;0,3.0104,0;-4.6952,-6.7007,0;4.2408,-4.0765,0;2.3621,-3.3906,0;1.4227,-3.0477,0;-3.3045,-5.2634,0;.0948,-4.1597,0;0,2.0104,0;1.7656,-2.1083,0;1.7218,-4.7537,0;1.8902,-.6996,0;.3569,-1.9837,0;-4.7186,-5.2867,0;-3.2812,-6.6774,0;3.3014,-3.7336,0;1.1236,-1.3417,0;-3.9999,-5.982,0;7.5383,-5.2803,0;-3.3876,-1.78,0;7.2826,-3.8029,0;6.3909,-6.2455,0;-4.7127,-2.4829,0;-2.1163,-2.5761,0;5.8697,-3.2859,0;4.9772,-5.7306,0;-4.7665,-3.982,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.0626,-5.7418,0;-1.6664,-5.5214,0;-2.0245,-3.4785,0;-1.5317,-3.0658,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.2442,-5.1864,0;-.2486,-5.5991,0;-.7178,-2.9231,0;-.114,-3.1435,0;-1.8447,-5.575,0;-2.4358,-5.8885,0;-.321,-.3833,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-4.3359,-7.0484,0;-5.0546,-6.353,0;-5.0429,-7.0601,0;4.4122,-3.6068,0;4.0693,-4.5462,0;2.1906,-3.8603,0;2.5335,-2.9209,0;.953,-2.8762,0;2.2581,-2.022,0;

Duplicates CHEMBL5190475_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190475_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190475_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190475_p0.sdf

Formula	C₂₉H₄₀N₄O₆S₂
MW	604.78
InChIKey	WSESQHONPXURFP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.91
logP	4.4187
PSA	133.09
MR	169.513
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.92656
PM7_Total_Energy_ev	-6971.70562
PM7_Electronic_Energy_ev	-74862.40107
PM7_Dipole_Debye	7.12967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	-0.148
PM7_COSMO_Area_square_ang	539.47
PM7_COSMO_Volue_cubic_ang	715.99
PM7_Electron_Affinity_ev	0.148
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	8.737
PM7_Global_Hardness_ev	4.3685
PM7_Global_Softness_ev	0.22891152569531875
PM7_Chemical_Potential_ev	-4.5165
PM7_Electronigativity_ev	4.5165
PM7_Back_Donation_Energy_ev	-1.092125
PM7_Electrophilicity_ev	2.334757039029415
OPENEYE_Name	~{N}-[(1~{S})-1-(benzyloxymethyl)-2-[(1~{S})-1-methylsulfonylspiro[indoline-3,4'-piperidine]-1'-yl]-2-oxo-ethyl]-1-methyl-piperidine-4-sulfonamide
SMILES	c1ccc(cc1)COCC(C(=O)N2CCC3(c4ccccc4N(C3)S(=O)(=O)C)CC2)NS(=O)(=O)C5CCN(CC5)C
Canonical_SMILES	CN1CCC(CC1)S(=O)(=O)N[C@H](C(=O)N1CC[C@]2(CC1)CN(c1c2cccc1)S(=O)(=O)C)COCc1ccccc1
InChI	1/C29H40N4O6S2/c1-31-16-12-24(13-17-31)41(37,38)30-26(21-39-20-23-8-4-3-5-9-23)28(34)32-18-14-29(15-19-32)22-33(40(2,35)36)27-11-7-6-10-25(27)29/h3-11,24,26,30H,12-22H2,1-2H3
InChI_3D	1S/C29H40N4O6S2/c1-31-16-12-24(13-17-31)41(37,38)30-26(21-39-20-23-8-4-3-5-9-23)28(34)32-18-14-29(15-19-32)22-33(40(2,35)36)27-11-7-6-10-25(27)29/h3-11,24,26,30H,12-22H2,1-2H3/t26-/m0/s1
AuxInfo	1/0/N:25,26,1,3,4,2,5,7,8,6,9,14,15,16,17,18,19,20,21,27,28,22,11,23,10,29,12,13,24,33,32,31,30,34,37,38,35,36,39,41,40/E:(4,5)(8,9)(12,13)(14,15)(16,17)(18,19)(35,36)(37,38)/CRV:40.6,41.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s14;s15;s16;s17;;s14s15;s10s16s17s22;;;s11;;s13s28;s12s22;s13s20s21;s18s19s25;s29;d13;;;;;s27s28;s23s33d35d36;s26s30d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s33;/rC:7.0686,-5.1088,0;-3.4055,-2.2797,0;6.8988,-4.1233,0;6.3038,-5.7531,0;-4.2889,-2.7483,0;-2.558,-2.8104,0;5.9545,-3.7786,0;5.3596,-5.4084,0;-4.3248,-3.7477,0;-2.5938,-3.8098,0;5.1801,-4.4194,0;-3.4772,-4.2784,0;1.0798,-3.9871,0;-.8675,.4975,0;.8675,.4975,0;-1.2331,-5.2718,0;-1.5322,-3.5658,0;-.8675,1.5027,0;.8675,1.5027,0;-.2481,-5.0991,0;-.5473,-3.3931,0;-2.3144,-5.4035,0;;-1.8752,-4.5051,0;0,3.0104,0;-4.6952,-6.7007,0;4.2408,-4.0765,0;2.3621,-3.3906,0;1.4227,-3.0477,0;-3.3045,-5.2634,0;.0948,-4.1597,0;0,2.0104,0;1.7656,-2.1083,0;1.7218,-4.7537,0;1.8902,-.6996,0;.3569,-1.9837,0;-4.7186,-5.2867,0;-3.2812,-6.6774,0;3.3014,-3.7336,0;1.1236,-1.3417,0;-3.9999,-5.982,0;7.5383,-5.2803,0;-3.3876,-1.78,0;7.2826,-3.8029,0;6.3909,-6.2455,0;-4.7127,-2.4829,0;-2.1163,-2.5761,0;5.8697,-3.2859,0;4.9772,-5.7306,0;-4.7665,-3.982,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.0626,-5.7418,0;-1.6664,-5.5214,0;-2.0245,-3.4785,0;-1.5317,-3.0658,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.2442,-5.1864,0;-.2486,-5.5991,0;-.7178,-2.9231,0;-.114,-3.1435,0;-1.8447,-5.575,0;-2.4358,-5.8885,0;-.321,-.3833,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-4.3359,-7.0484,0;-5.0546,-6.353,0;-5.0429,-7.0601,0;4.4122,-3.6068,0;4.0693,-4.5462,0;2.1906,-3.8603,0;2.5335,-2.9209,0;.953,-2.8762,0;2.2581,-2.022,0;
Duplicates	CHEMBL5190475_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190475_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190475_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190475_p0.sdf