CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189442 (2531513)

Formula C₂₈H₃₈N₂O₂S

MW 466.68

InChIKey IYGAUBWYNWNTKT-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.68

logP 6.8169

PSA 76.4

MR 139.364

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.11162

PM7_Total_Energy_ev -5093.58115

PM7_Electronic_Energy_ev -48670.62678

PM7_Dipole_Debye 6.74579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.476

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 507.24

PM7_COSMO_Volue_cubic_ang 588.74

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 8.476

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -4.574

PM7_Electronigativity_ev 4.574

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 2.680865709892363

OPENEYE_Name ~{S}-[7-[3-(2-adamantylcarbamoyl)indol-1-yl]heptyl] ethanethioate

SMILES c1ccc2c(c1)c(cn2CCCCCCCSC(=O)C)C(=O)NC3C4CC5CC(C4)CC3C5

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

InChI 1/C28H38N2O2S/c1-19(31)33-12-8-4-2-3-7-11-30-18-25(24-9-5-6-10-26(24)30)28(32)29-27-22-14-20-13-21(16-22)17-23(27)15-20/h5-6,9-10,18,20-23,27H,2-4,7-8,11-17H2,1H3,(H,29,32)/f/h29H

InChI_3D 1S/C28H38N2O2S/c1-19(31)33-12-8-4-2-3-7-11-30-18-25(24-9-5-6-10-26(24)30)28(32)29-27-22-14-20-13-21(16-22)17-23(27)15-20/h5-6,9-10,18,20-23,27H,2-4,7-8,11-17H2,1H3,(H,29,32)/t20-,21+,22-,23+,27-

AuxInfo 1/1/N:21,22,23,24,1,2,25,26,3,4,27,28,11,12,13,14,15,5,10,16,17,18,19,6,7,8,20,9,30,29,32,31,33/E:(14,15,16,17)(20,21)(22,23)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;;;;;s11s12s13;s11s14s15;s12s14;s13s15;s18s19;s10;;s22;s22;s23;s24;s25;s26;s5s8s27;s9s20;d9;d10;s10s28;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;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;4.4967,9.6685,0;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;3.5186,9.4606,0;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;4.8057,10.6196,0;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;3.4146,9.9497,0;3.0295,9.3566,0;3.6225,8.9715,0;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;

Duplicates CHEMBL5189442

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189442.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189442.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189442.sdf

Formula	C₂₈H₃₈N₂O₂S
MW	466.68
InChIKey	IYGAUBWYNWNTKT-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.68
logP	6.8169
PSA	76.4
MR	139.364
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.11162
PM7_Total_Energy_ev	-5093.58115
PM7_Electronic_Energy_ev	-48670.62678
PM7_Dipole_Debye	6.74579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.476
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	507.24
PM7_COSMO_Volue_cubic_ang	588.74
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	8.476
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-4.574
PM7_Electronigativity_ev	4.574
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	2.680865709892363
OPENEYE_Name	~{S}-[7-[3-(2-adamantylcarbamoyl)indol-1-yl]heptyl] ethanethioate
SMILES	c1ccc2c(c1)c(cn2CCCCCCCSC(=O)C)C(=O)NC3C4CC5CC(C4)CC3C5
Canonical_SMILES	CC(=O)SCCCCCCCn1cc(c2c1cccc2)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
InChI	1/C28H38N2O2S/c1-19(31)33-12-8-4-2-3-7-11-30-18-25(24-9-5-6-10-26(24)30)28(32)29-27-22-14-20-13-21(16-22)17-23(27)15-20/h5-6,9-10,18,20-23,27H,2-4,7-8,11-17H2,1H3,(H,29,32)/f/h29H
InChI_3D	1S/C28H38N2O2S/c1-19(31)33-12-8-4-2-3-7-11-30-18-25(24-9-5-6-10-26(24)30)28(32)29-27-22-14-20-13-21(16-22)17-23(27)15-20/h5-6,9-10,18,20-23,27H,2-4,7-8,11-17H2,1H3,(H,29,32)/t20-,21+,22-,23+,27-
AuxInfo	1/1/N:21,22,23,24,1,2,25,26,3,4,27,28,11,12,13,14,15,5,10,16,17,18,19,6,7,8,20,9,30,29,32,31,33/E:(14,15,16,17)(20,21)(22,23)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;;;;;s11s12s13;s11s14s15;s12s14;s13s15;s18s19;s10;;s22;s22;s23;s24;s25;s26;s5s8s27;s9s20;d9;d10;s10s28;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;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;4.4967,9.6685,0;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;3.5186,9.4606,0;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;4.8057,10.6196,0;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;3.4146,9.9497,0;3.0295,9.3566,0;3.6225,8.9715,0;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;
Duplicates	CHEMBL5189442
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189442.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189442.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189442.sdf