CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195206_p0 (2537891)

Formula C₂₆H₂₈N₄O₃S

MW 476.59

InChIKey LCOBCKWTHXKOBE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

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 0

XLogP3 0

XLogP 4.42

logP 5.761

PSA 109.26

MR 130.298

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.45957

PM7_Total_Energy_ev -5376.45383

PM7_Electronic_Energy_ev -47602.82603

PM7_Dipole_Debye 5.60324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 477.75

PM7_COSMO_Volue_cubic_ang 562.71

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -4.524

PM7_Electronigativity_ev 4.524

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 2.5933319817536744

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

SMILES c1ccc2c(c1)c(c[nH]2)Cc3nc(on3)C45CCC(C4)(CC5)NCc6ccc(cc6)S(=O)(=O)C

Canonical_SMILES CS(=O)(=O)c1ccc(cc1)CN[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

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/t25-,26+

AuxInfo 1/0/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)/CRV:34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;.868,-.4978,0;6.4337,-8.2872,0;8.1607,-8.4533,0;.868,1.5138,0;6.3375,-9.2878,0;8.0645,-9.4539,0;3.2858,.5023,0;1.736,-.0012,0;7.3448,-7.8751,0;2.6938,-.3125,0;1.736,1.0058,0;7.1524,-9.8762,0;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;6.9609,-11.867,0;3.0028,-1.2636,0;7.4406,-6.8797,0;4.2646,-2.523,0;2.722,-3.0242,0;2.6938,1.3169,0;7.5363,-5.8843,0;6.0612,-10.7759,0;8.0521,-10.9674,0;3.3131,-3.8365,0;7.0566,-10.8716,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.027,-7.9963,0;8.6154,-8.2453,0;.868,2.0138,0;5.8819,-9.4939,0;8.4724,-9.743,0;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;6.4632,-11.8192,0;7.4586,-11.9149,0;6.913,-12.3648,0;3.4783,-1.1091,0;2.5272,-1.4181,0;7.9383,-6.9275,0;6.9429,-6.8318,0;2.8483,1.7924,0;7.9913,-5.6769,0;

Duplicates CHEMBL5195206_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195206_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195206_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195206_p0.sdf

Formula	C₂₆H₂₈N₄O₃S
MW	476.59
InChIKey	LCOBCKWTHXKOBE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
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	0
XLogP3	0
XLogP	4.42
logP	5.761
PSA	109.26
MR	130.298
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.45957
PM7_Total_Energy_ev	-5376.45383
PM7_Electronic_Energy_ev	-47602.82603
PM7_Dipole_Debye	5.60324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	477.75
PM7_COSMO_Volue_cubic_ang	562.71
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-4.524
PM7_Electronigativity_ev	4.524
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	2.5933319817536744
OPENEYE_Name	4-[3-(1~{H}-indol-3-ylmethyl)-1,2,4-oxadiazol-5-yl]-~{N}-[(4-methylsulfonylphenyl)methyl]norbornan-1-amine
SMILES	c1ccc2c(c1)c(c[nH]2)Cc3nc(on3)C45CCC(C4)(CC5)NCc6ccc(cc6)S(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)c1ccc(cc1)CN[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
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/t25-,26+
AuxInfo	1/0/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)/CRV:34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;.868,-.4978,0;6.4337,-8.2872,0;8.1607,-8.4533,0;.868,1.5138,0;6.3375,-9.2878,0;8.0645,-9.4539,0;3.2858,.5023,0;1.736,-.0012,0;7.3448,-7.8751,0;2.6938,-.3125,0;1.736,1.0058,0;7.1524,-9.8762,0;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;6.9609,-11.867,0;3.0028,-1.2636,0;7.4406,-6.8797,0;4.2646,-2.523,0;2.722,-3.0242,0;2.6938,1.3169,0;7.5363,-5.8843,0;6.0612,-10.7759,0;8.0521,-10.9674,0;3.3131,-3.8365,0;7.0566,-10.8716,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.027,-7.9963,0;8.6154,-8.2453,0;.868,2.0138,0;5.8819,-9.4939,0;8.4724,-9.743,0;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;6.4632,-11.8192,0;7.4586,-11.9149,0;6.913,-12.3648,0;3.4783,-1.1091,0;2.5272,-1.4181,0;7.9383,-6.9275,0;6.9429,-6.8318,0;2.8483,1.7924,0;7.9913,-5.6769,0;
Duplicates	CHEMBL5195206_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195206_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195206_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195206_p0.sdf