CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00799 (903)

Formula C₂₁H₂₁NO₂S

MW 351.46

InChIKey OGQICQVSFDPSEI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.27

logP 4.4315

PSA 64.49

MR 101.623

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.17646

PM7_Total_Energy_ev -3815.46529

PM7_Electronic_Energy_ev -27992.06253

PM7_Dipole_Debye 2.37333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.367

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 388.84

PM7_COSMO_Volue_cubic_ang 423.83

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 8.367

PM7_Energy_Gap_ev 7.165

PM7_Global_Hardness_ev 3.5825

PM7_Global_Softness_ev 0.2791346824842987

PM7_Chemical_Potential_ev -4.7845

PM7_Electronigativity_ev 4.7845

PM7_Back_Donation_Energy_ev -0.895625

PM7_Electrophilicity_ev 3.194897452896022

OPENEYE_Name ethyl 6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]pyridine-3-carboxylate

SMILES C(#Cc1ccc(cn1)C(=O)OCC)c2ccc3c(c2)C(CCS3)(C)C

Canonical_SMILES CCOC(=O)c1ccc(nc1)C#Cc1ccc2c(c1)C(C)(C)CCS2

InChI 1/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3

InChI_3D 1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3

AuxInfo 1/0/N:20,18,19,21,1,3,5,2,4,6,15,16,7,8,9,11,10,12,13,14,17,22,23,24,25/E:(2,3)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;d3;;;s1s3d7;s2s4;s5d8;s7;s6d12;s11;;s15;s12s15;s17;s17;;s20;s8d10;d14;s14s21;s13s16;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:-2.6025,2.4976,0;-1.735,2.0001,0;-3.4744,4.0007,0;-.8675,.4975,0;;-4.3446,4.505,0;-4.3358,2.4934,0;.8675,1.5027,0;-3.47,2.995,0;-.8675,1.5027,0;.8675,.4975,0;-5.206,2.9862,0;-5.2118,3.9931,0;2.3818,-.3797,0;-6.946,2.9761,0;-6.9518,3.9831,0;-6.0704,2.4804,0;-7.185,1.1313,0;-5.4224,1.7187,0;3.2514,2.119,0;3.25,1.119,0;0,2.0104,0;2.3803,-1.3797,0;3.2485,.119,0;-6.0818,4.4945,0;-3.0417,4.2513,0;-1.3001,.2469,0;0,-.5,0;-4.3467,5.005,0;-4.3333,1.9934,0;1.3012,1.7514,0;-7.439,3.0597,0;-7.1135,2.505,0;-7.1261,4.4518,0;-7.4436,3.8932,0;-7.5705,1.4498,0;-6.7996,.8128,0;-7.5035,.7459,0;-5.8033,1.3947,0;-5.0416,2.0426,0;-5.0985,1.3378,0;3.7514,2.1183,0;2.7514,2.1198,0;3.2522,2.619,0;2.75,1.1198,0;3.75,1.1183,0;

Duplicates DB00799

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00799.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00799.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00799.sdf

Formula	C₂₁H₂₁NO₂S
MW	351.46
InChIKey	OGQICQVSFDPSEI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.27
logP	4.4315
PSA	64.49
MR	101.623
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.17646
PM7_Total_Energy_ev	-3815.46529
PM7_Electronic_Energy_ev	-27992.06253
PM7_Dipole_Debye	2.37333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.367
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	388.84
PM7_COSMO_Volue_cubic_ang	423.83
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	8.367
PM7_Energy_Gap_ev	7.165
PM7_Global_Hardness_ev	3.5825
PM7_Global_Softness_ev	0.2791346824842987
PM7_Chemical_Potential_ev	-4.7845
PM7_Electronigativity_ev	4.7845
PM7_Back_Donation_Energy_ev	-0.895625
PM7_Electrophilicity_ev	3.194897452896022
OPENEYE_Name	ethyl 6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]pyridine-3-carboxylate
SMILES	C(#Cc1ccc(cn1)C(=O)OCC)c2ccc3c(c2)C(CCS3)(C)C
Canonical_SMILES	CCOC(=O)c1ccc(nc1)C#Cc1ccc2c(c1)C(C)(C)CCS2
InChI	1/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3
InChI_3D	1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3
AuxInfo	1/0/N:20,18,19,21,1,3,5,2,4,6,15,16,7,8,9,11,10,12,13,14,17,22,23,24,25/E:(2,3)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;d3;;;s1s3d7;s2s4;s5d8;s7;s6d12;s11;;s15;s12s15;s17;s17;;s20;s8d10;d14;s14s21;s13s16;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:-2.6025,2.4976,0;-1.735,2.0001,0;-3.4744,4.0007,0;-.8675,.4975,0;;-4.3446,4.505,0;-4.3358,2.4934,0;.8675,1.5027,0;-3.47,2.995,0;-.8675,1.5027,0;.8675,.4975,0;-5.206,2.9862,0;-5.2118,3.9931,0;2.3818,-.3797,0;-6.946,2.9761,0;-6.9518,3.9831,0;-6.0704,2.4804,0;-7.185,1.1313,0;-5.4224,1.7187,0;3.2514,2.119,0;3.25,1.119,0;0,2.0104,0;2.3803,-1.3797,0;3.2485,.119,0;-6.0818,4.4945,0;-3.0417,4.2513,0;-1.3001,.2469,0;0,-.5,0;-4.3467,5.005,0;-4.3333,1.9934,0;1.3012,1.7514,0;-7.439,3.0597,0;-7.1135,2.505,0;-7.1261,4.4518,0;-7.4436,3.8932,0;-7.5705,1.4498,0;-6.7996,.8128,0;-7.5035,.7459,0;-5.8033,1.3947,0;-5.0416,2.0426,0;-5.0985,1.3378,0;3.7514,2.1183,0;2.7514,2.1198,0;3.2522,2.619,0;2.75,1.1198,0;3.75,1.1183,0;
Duplicates	DB00799
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00799.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00799.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00799.sdf