CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195206_p7 (2537892)

Formula C₂₆H₂₉N₄O₃S

MW 477.6

InChIKey LCOBCKWTHXKOBE-VYFWCQEBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 4.3439

PSA 113.84

MR 131.556

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.14997

PM7_Total_Energy_ev -5383.36247

PM7_Electronic_Energy_ev -48361.06481

PM7_Dipole_Debye 4.69244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.247

PM7_LUMO_Energy_ev -4.282

PM7_COSMO_Area_square_ang 480.78

PM7_COSMO_Volue_cubic_ang 566.66

PM7_Electron_Affinity_ev 4.282

PM7_Ionization_Energy_ev 10.247

PM7_Energy_Gap_ev 5.965

PM7_Global_Hardness_ev 2.9825

PM7_Global_Softness_ev 0.3352891869237217

PM7_Chemical_Potential_ev -7.2645

PM7_Electronigativity_ev 7.2645

PM7_Back_Donation_Energy_ev -0.745625

PM7_Electrophilicity_ev 8.847101466890193

OPENEYE_Name [4-[3-(1~{H}-indol-3-ylmethyl)-1,2,4-oxadiazol-5-yl]norbornan-1-yl]-[(4-methylsulfonylphenyl)methyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)Cc3nc(on3)C45CCC(C4)(CC5)[NH2+]Cc6ccc(cc6)S(=O)(=O)C

Canonical_SMILES CS(=O)(=O)c1ccc(cc1)C[NH2+][C@]12CC[C@@](C2)(CC1)c1onc(n1)Cc1c[nH]c2c1cccc2

InChI 1/C26H28N4O3S/c1-34(31,32)20-8-6-18(7-9-20)15-28-26-12-10-25(17-26,11-13-26)24-29-23(30-33-24)14-19-16-27-22-5-3-2-4-21(19)22/h2-9,16,27-28H,10-15,17H2,1H3/p+1/fC26H29N4O3S/h28H/q+1

InChI_3D 1S/C26H28N4O3S/c1-34(31,32)20-8-6-18(7-9-20)15-28-26-12-10-25(17-26,11-13-26)24-29-23(30-33-24)14-19-16-27-22-5-3-2-4-21(19)22/h2-9,16,27-28H,10-15,17H2,1H3/p+1/t25-,26+

AuxInfo 1/1/N:24,1,2,3,6,4,5,7,8,17,18,19,20,25,26,9,21,11,12,14,10,13,16,15,22,23,29,30,27,28,31,32,33,34/E:(6,7)(8,9)(10,11)(12,13)(31,32)/F:m/E:m/CRV:34.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;;;;s17;s18;;s15s17s18s21;s19s20s21;;s12s16;s11;d15s16;d16;s9s13;s23s26;;;s15s28;s14s24d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s24;s24;s25;s25;s26;s26;s29;s30;s30;/rC:;0,1.0058,0;.868,-.4978,0;9.066,-8.0406,0;10.0734,-6.628,0;.868,1.5138,0;9.8845,-8.6243,0;10.8918,-7.2117,0;3.2858,.5023,0;1.736,-.0012,0;9.1647,-7.0455,0;2.6938,-.3125,0;1.736,1.0058,0;10.8015,-8.2127,0;4.2631,-3.523,0;3.3117,-2.2146,0;5.9848,-3.6987,0;4.9645,-5.1294,0;6.8136,-4.2898,0;5.7934,-5.7204,0;6.1312,-4.3525,0;5.0731,-4.1095,0;6.7221,-5.3036,0;12.4299,-9.374,0;3.0028,-1.2636,0;8.3505,-6.4649,0;4.2646,-2.523,0;2.722,-3.0242,0;2.6938,1.3169,0;7.5363,-5.8843,0;11.0351,-9.6075,0;12.1963,-7.9792,0;3.3131,-3.8365,0;11.6157,-8.7933,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;8.6108,-8.2474,0;10.1206,-6.1303,0;.868,2.0138,0;9.8351,-9.1218,0;11.3462,-7.0029,0;3.7858,.5023,0;6.3419,-3.3487,0;5.7027,-3.2858,0;4.4836,-4.9926,0;4.7478,-5.58,0;7.296,-4.4214,0;7.0279,-3.838,0;5.4361,-6.0702,0;6.075,-6.1336,0;6.6095,-4.2069,0;6.1138,-3.8528,0;12.1396,-9.7811,0;12.7202,-8.9669,0;12.837,-9.6643,0;3.4783,-1.1091,0;2.5272,-1.4181,0;8.6408,-6.0578,0;8.0602,-6.872,0;2.8483,1.7924,0;7.246,-6.2913,0;7.8266,-5.4772,0;

Duplicates CHEMBL5195206_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195206_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195206_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195206_p7.sdf

Formula	C₂₆H₂₉N₄O₃S
MW	477.6
InChIKey	LCOBCKWTHXKOBE-VYFWCQEBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	4.3439
PSA	113.84
MR	131.556
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.14997
PM7_Total_Energy_ev	-5383.36247
PM7_Electronic_Energy_ev	-48361.06481
PM7_Dipole_Debye	4.69244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.247
PM7_LUMO_Energy_ev	-4.282
PM7_COSMO_Area_square_ang	480.78
PM7_COSMO_Volue_cubic_ang	566.66
PM7_Electron_Affinity_ev	4.282
PM7_Ionization_Energy_ev	10.247
PM7_Energy_Gap_ev	5.965
PM7_Global_Hardness_ev	2.9825
PM7_Global_Softness_ev	0.3352891869237217
PM7_Chemical_Potential_ev	-7.2645
PM7_Electronigativity_ev	7.2645
PM7_Back_Donation_Energy_ev	-0.745625
PM7_Electrophilicity_ev	8.847101466890193
OPENEYE_Name	[4-[3-(1~{H}-indol-3-ylmethyl)-1,2,4-oxadiazol-5-yl]norbornan-1-yl]-[(4-methylsulfonylphenyl)methyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)Cc3nc(on3)C45CCC(C4)(CC5)[NH2+]Cc6ccc(cc6)S(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)c1ccc(cc1)C[NH2+][C@]12CC[C@@](C2)(CC1)c1onc(n1)Cc1c[nH]c2c1cccc2
InChI	1/C26H28N4O3S/c1-34(31,32)20-8-6-18(7-9-20)15-28-26-12-10-25(17-26,11-13-26)24-29-23(30-33-24)14-19-16-27-22-5-3-2-4-21(19)22/h2-9,16,27-28H,10-15,17H2,1H3/p+1/fC26H29N4O3S/h28H/q+1
InChI_3D	1S/C26H28N4O3S/c1-34(31,32)20-8-6-18(7-9-20)15-28-26-12-10-25(17-26,11-13-26)24-29-23(30-33-24)14-19-16-27-22-5-3-2-4-21(19)22/h2-9,16,27-28H,10-15,17H2,1H3/p+1/t25-,26+
AuxInfo	1/1/N:24,1,2,3,6,4,5,7,8,17,18,19,20,25,26,9,21,11,12,14,10,13,16,15,22,23,29,30,27,28,31,32,33,34/E:(6,7)(8,9)(10,11)(12,13)(31,32)/F:m/E:m/CRV:34.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;;;;s17;s18;;s15s17s18s21;s19s20s21;;s12s16;s11;d15s16;d16;s9s13;s23s26;;;s15s28;s14s24d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s24;s24;s25;s25;s26;s26;s29;s30;s30;/rC:;0,1.0058,0;.868,-.4978,0;9.066,-8.0406,0;10.0734,-6.628,0;.868,1.5138,0;9.8845,-8.6243,0;10.8918,-7.2117,0;3.2858,.5023,0;1.736,-.0012,0;9.1647,-7.0455,0;2.6938,-.3125,0;1.736,1.0058,0;10.8015,-8.2127,0;4.2631,-3.523,0;3.3117,-2.2146,0;5.9848,-3.6987,0;4.9645,-5.1294,0;6.8136,-4.2898,0;5.7934,-5.7204,0;6.1312,-4.3525,0;5.0731,-4.1095,0;6.7221,-5.3036,0;12.4299,-9.374,0;3.0028,-1.2636,0;8.3505,-6.4649,0;4.2646,-2.523,0;2.722,-3.0242,0;2.6938,1.3169,0;7.5363,-5.8843,0;11.0351,-9.6075,0;12.1963,-7.9792,0;3.3131,-3.8365,0;11.6157,-8.7933,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;8.6108,-8.2474,0;10.1206,-6.1303,0;.868,2.0138,0;9.8351,-9.1218,0;11.3462,-7.0029,0;3.7858,.5023,0;6.3419,-3.3487,0;5.7027,-3.2858,0;4.4836,-4.9926,0;4.7478,-5.58,0;7.296,-4.4214,0;7.0279,-3.838,0;5.4361,-6.0702,0;6.075,-6.1336,0;6.6095,-4.2069,0;6.1138,-3.8528,0;12.1396,-9.7811,0;12.7202,-8.9669,0;12.837,-9.6643,0;3.4783,-1.1091,0;2.5272,-1.4181,0;8.6408,-6.0578,0;8.0602,-6.872,0;2.8483,1.7924,0;7.246,-6.2913,0;7.8266,-5.4772,0;
Duplicates	CHEMBL5195206_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195206_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195206_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195206_p7.sdf