CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187827 (2529761)

Formula C₂₆H₃₆N₂OS

MW 424.64

InChIKey FTIQSFUARUSBCR-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.43

logP 6.467

PSA 72.83

MR 129.888

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.8267

PM7_Total_Energy_ev -4525.40556

PM7_Electronic_Energy_ev -43059.02926

PM7_Dipole_Debye 5.67976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.489

PM7_LUMO_Energy_ev -0.323

PM7_COSMO_Area_square_ang 466.61

PM7_COSMO_Volue_cubic_ang 545.25

PM7_Electron_Affinity_ev 0.323

PM7_Ionization_Energy_ev 8.489

PM7_Energy_Gap_ev 8.166

PM7_Global_Hardness_ev 4.083

PM7_Global_Softness_ev 0.24491795248591722

PM7_Chemical_Potential_ev -4.406

PM7_Electronigativity_ev 4.406

PM7_Back_Donation_Energy_ev -1.02075

PM7_Electrophilicity_ev 2.3772760225324516

OPENEYE_Name ~{N}-(2-adamantyl)-1-(7-sulfanylheptyl)indole-3-carboxamide

SMILES c1ccc2c(c1)c(cn2CCCCCCCS)C(=O)NC3C4CC5CC(C4)CC3C5

Canonical_SMILES SCCCCCCCn1cc(c2c1cccc2)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3

InChI 1/C26H36N2OS/c29-26(27-25-20-13-18-12-19(15-20)16-21(25)14-18)23-17-28(10-6-2-1-3-7-11-30)24-9-5-4-8-22(23)24/h4-5,8-9,17-21,25,30H,1-3,6-7,10-16H2,(H,27,29)/f/h27H

InChI_3D 1S/C26H36N2OS/c29-26(27-25-20-13-18-12-19(15-20)16-21(25)14-18)23-17-28(10-6-2-1-3-7-11-30)24-9-5-4-8-22(23)24/h4-5,8-9,17-21,25,30H,1-3,6-7,10-16H2,(H,27,29)/t18-,19+,20-,21+,25-

AuxInfo 1/1/N:20,21,22,1,2,23,24,3,4,25,26,10,11,12,13,14,5,15,16,17,18,6,7,8,19,9,28,27,29,30/E:(13,14,15,16)(18,19)(20,21)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;;;;s10s11s12;s10s13s14;s11s13;s12s14;s17s18;;s20;s20;s21;s22;s23;s24;s5s8s25;s9s19;d9;s26;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s30;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;7.4003,-4.8748,0;5.3511,-5.0806,0;6.2673,-3.5092,0;5.5861,-4.4083,0;6.4566,-2.9624,0;6.3233,-4.6341,0;6.5067,-4.0177,0;4.5866,-4.2159,0;5.4871,-2.6801,0;4.5216,-3.1359,0;3.9298,5.1211,0;3.6208,4.1701,0;4.2388,6.0722,0;3.3118,3.219,0;4.5478,7.0233,0;3.0028,2.268,0;4.8568,7.9743,0;2.6938,1.3169,0;3.9809,-1.4715,0;2.3336,-2.0067,0;5.1658,8.9254,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;7.4612,-5.3711,0;7.8474,-4.651,0;4.946,-5.3736,0;5.6032,-5.5124,0;6.7531,-3.6274,0;6.5189,-3.0771,0;5.3392,-4.8431,0;5.9187,-4.7817,0;6.9557,-2.9938,0;6.5428,-2.4699,0;6.3758,-5.1313,0;6.9618,-3.8107,0;4.1245,-4.4069,0;5.4477,-2.1816,0;4.0303,-3.2289,0;3.4543,5.2756,0;4.4054,4.9666,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7633,6.2267,0;4.7144,5.9177,0;3.7873,3.0645,0;2.8363,3.3735,0;4.0723,7.1778,0;5.0234,6.8688,0;3.4783,2.1135,0;2.5273,2.4225,0;4.3813,8.1288,0;5.3324,7.8198,0;4.3155,-1.1,0;4.8313,9.2969,0;

Duplicates CHEMBL5187827

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187827.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187827.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187827.sdf

Formula	C₂₆H₃₆N₂OS
MW	424.64
InChIKey	FTIQSFUARUSBCR-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.43
logP	6.467
PSA	72.83
MR	129.888
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.8267
PM7_Total_Energy_ev	-4525.40556
PM7_Electronic_Energy_ev	-43059.02926
PM7_Dipole_Debye	5.67976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.489
PM7_LUMO_Energy_ev	-0.323
PM7_COSMO_Area_square_ang	466.61
PM7_COSMO_Volue_cubic_ang	545.25
PM7_Electron_Affinity_ev	0.323
PM7_Ionization_Energy_ev	8.489
PM7_Energy_Gap_ev	8.166
PM7_Global_Hardness_ev	4.083
PM7_Global_Softness_ev	0.24491795248591722
PM7_Chemical_Potential_ev	-4.406
PM7_Electronigativity_ev	4.406
PM7_Back_Donation_Energy_ev	-1.02075
PM7_Electrophilicity_ev	2.3772760225324516
OPENEYE_Name	~{N}-(2-adamantyl)-1-(7-sulfanylheptyl)indole-3-carboxamide
SMILES	c1ccc2c(c1)c(cn2CCCCCCCS)C(=O)NC3C4CC5CC(C4)CC3C5
Canonical_SMILES	SCCCCCCCn1cc(c2c1cccc2)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
InChI	1/C26H36N2OS/c29-26(27-25-20-13-18-12-19(15-20)16-21(25)14-18)23-17-28(10-6-2-1-3-7-11-30)24-9-5-4-8-22(23)24/h4-5,8-9,17-21,25,30H,1-3,6-7,10-16H2,(H,27,29)/f/h27H
InChI_3D	1S/C26H36N2OS/c29-26(27-25-20-13-18-12-19(15-20)16-21(25)14-18)23-17-28(10-6-2-1-3-7-11-30)24-9-5-4-8-22(23)24/h4-5,8-9,17-21,25,30H,1-3,6-7,10-16H2,(H,27,29)/t18-,19+,20-,21+,25-
AuxInfo	1/1/N:20,21,22,1,2,23,24,3,4,25,26,10,11,12,13,14,5,15,16,17,18,6,7,8,19,9,28,27,29,30/E:(13,14,15,16)(18,19)(20,21)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;;;;s10s11s12;s10s13s14;s11s13;s12s14;s17s18;;s20;s20;s21;s22;s23;s24;s5s8s25;s9s19;d9;s26;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s30;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;7.4003,-4.8748,0;5.3511,-5.0806,0;6.2673,-3.5092,0;5.5861,-4.4083,0;6.4566,-2.9624,0;6.3233,-4.6341,0;6.5067,-4.0177,0;4.5866,-4.2159,0;5.4871,-2.6801,0;4.5216,-3.1359,0;3.9298,5.1211,0;3.6208,4.1701,0;4.2388,6.0722,0;3.3118,3.219,0;4.5478,7.0233,0;3.0028,2.268,0;4.8568,7.9743,0;2.6938,1.3169,0;3.9809,-1.4715,0;2.3336,-2.0067,0;5.1658,8.9254,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;7.4612,-5.3711,0;7.8474,-4.651,0;4.946,-5.3736,0;5.6032,-5.5124,0;6.7531,-3.6274,0;6.5189,-3.0771,0;5.3392,-4.8431,0;5.9187,-4.7817,0;6.9557,-2.9938,0;6.5428,-2.4699,0;6.3758,-5.1313,0;6.9618,-3.8107,0;4.1245,-4.4069,0;5.4477,-2.1816,0;4.0303,-3.2289,0;3.4543,5.2756,0;4.4054,4.9666,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7633,6.2267,0;4.7144,5.9177,0;3.7873,3.0645,0;2.8363,3.3735,0;4.0723,7.1778,0;5.0234,6.8688,0;3.4783,2.1135,0;2.5273,2.4225,0;4.3813,8.1288,0;5.3324,7.8198,0;4.3155,-1.1,0;4.8313,9.2969,0;
Duplicates	CHEMBL5187827
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187827.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187827.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187827.sdf