CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190475_p7 (2532707)

Formula C₂₉H₄₁N₄O₆S₂

MW 605.79

InChIKey WSESQHONPXURFP-VXOKYWHXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 82

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.91

logP 4.6329

PSA 134.29

MR 170.475

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.5396

PM7_Total_Energy_ev -6978.78871

PM7_Electronic_Energy_ev -75196.02958

PM7_Dipole_Debye 33.36317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.225

PM7_LUMO_Energy_ev -4.004

PM7_COSMO_Area_square_ang 543.86

PM7_COSMO_Volue_cubic_ang 717.61

PM7_Electron_Affinity_ev 4.004

PM7_Ionization_Energy_ev 10.225

PM7_Energy_Gap_ev 6.221

PM7_Global_Hardness_ev 3.1105

PM7_Global_Softness_ev 0.3214917215881691

PM7_Chemical_Potential_ev -7.1145

PM7_Electronigativity_ev 7.1145

PM7_Back_Donation_Energy_ev -0.777625

PM7_Electrophilicity_ev 8.136330212184536

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

SMILES c1ccc(cc1)COCC(C(=O)N2CCC3(c4ccccc4N(C3)S(=O)(=O)C)CC2)NS(=O)(=O)C5CC[NH+](CC5)C

Canonical_SMILES C[N@@H+]1CC[C@H](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/p+1/fC29H41N4O6S2/h31H/q+1

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/p+1/t26-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:40.6,41.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;-1.1275,3.3488,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-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;.3221,2.3928,0;

Duplicates CHEMBL5190475_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190475_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190475_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190475_p7.sdf

Formula	C₂₉H₄₁N₄O₆S₂
MW	605.79
InChIKey	WSESQHONPXURFP-VXOKYWHXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	82
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.91
logP	4.6329
PSA	134.29
MR	170.475
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.5396
PM7_Total_Energy_ev	-6978.78871
PM7_Electronic_Energy_ev	-75196.02958
PM7_Dipole_Debye	33.36317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.225
PM7_LUMO_Energy_ev	-4.004
PM7_COSMO_Area_square_ang	543.86
PM7_COSMO_Volue_cubic_ang	717.61
PM7_Electron_Affinity_ev	4.004
PM7_Ionization_Energy_ev	10.225
PM7_Energy_Gap_ev	6.221
PM7_Global_Hardness_ev	3.1105
PM7_Global_Softness_ev	0.3214917215881691
PM7_Chemical_Potential_ev	-7.1145
PM7_Electronigativity_ev	7.1145
PM7_Back_Donation_Energy_ev	-0.777625
PM7_Electrophilicity_ev	8.136330212184536
OPENEYE_Name	~{N}-[(1~{S})-1-(benzyloxymethyl)-2-[(1~{S})-1-methylsulfonylspiro[indoline-3,4'-piperidine]-1'-yl]-2-oxo-ethyl]-1-methyl-piperidin-1-ium-4-sulfonamide
SMILES	c1ccc(cc1)COCC(C(=O)N2CCC3(c4ccccc4N(C3)S(=O)(=O)C)CC2)NS(=O)(=O)C5CC[NH+](CC5)C
Canonical_SMILES	C[N@@H+]1CC[C@H](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/p+1/fC29H41N4O6S2/h31H/q+1
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/p+1/t26-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:40.6,41.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;-1.1275,3.3488,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-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;.3221,2.3928,0;
Duplicates	CHEMBL5190475_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190475_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190475_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190475_p7.sdf