CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00669_p0 (730)

Formula C₁₄H₂₁N₃O₂S

MW 295.4

InChIKey KQKPFRSPSRPDEB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 2.7929

PSA 73.58

MR 82.1204

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.89214

PM7_Total_Energy_ev -3328.39408

PM7_Electronic_Energy_ev -23923.44507

PM7_Dipole_Debye 6.42833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.398

PM7_LUMO_Energy_ev -0.186

PM7_COSMO_Area_square_ang 324.34

PM7_COSMO_Volue_cubic_ang 358.8

PM7_Electron_Affinity_ev 0.186

PM7_Ionization_Energy_ev 8.398

PM7_Energy_Gap_ev 8.212

PM7_Global_Hardness_ev 4.106

PM7_Global_Softness_ev 0.24354603019970775

PM7_Chemical_Potential_ev -4.292

PM7_Electronigativity_ev 4.292

PM7_Back_Donation_Energy_ev -1.0265

PM7_Electrophilicity_ev 2.2432128592303946

OPENEYE_Name 1-[3-[2-(dimethylamino)ethyl]-1~{H}-indol-5-yl]-~{N}-methyl-methanesulfonamide

SMILES c1cc2c(cc1CS(=O)(=O)NC)c(c[nH]2)CCN(C)C

Canonical_SMILES CNS(=O)(=O)Cc1ccc2c(c1)c(CCN(C)C)c[nH]2

InChI 1/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3

InChI_3D 1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3

AuxInfo 1/0/N:9,10,11,1,2,12,14,3,4,13,6,7,5,8,16,15,17,18,19,20/E:(2,3)(18,19)/CRV:20.6/rA:41nCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;;;s7;s6;s12;s4s8;s9;s10s11s14;;;s13s16d18d19;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;-3.4627,-1.005,0;2.9515,-3.9088,0;4.5988,-3.3737,0;3.0028,-1.2636,0;-.8653,-.5013,0;3.3117,-2.2146,0;2.6938,1.3169,0;-2.5959,-1.5038,0;3.6207,-3.1657,0;-1.2294,-1.8678,0;-2.2319,-.1372,0;-1.7306,-1.0025,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-3.712,-1.4384,0;-3.2133,-.5716,0;-3.896,-.7556,0;2.58,-3.5742,0;3.3231,-4.2434,0;2.617,-4.2804,0;4.4949,-3.8627,0;4.7028,-2.8846,0;5.0879,-3.4777,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;-2.5952,-2.0038,0;

Duplicates DB00669_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00669_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00669_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00669_p0.sdf

Formula	C₁₄H₂₁N₃O₂S
MW	295.4
InChIKey	KQKPFRSPSRPDEB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	2.7929
PSA	73.58
MR	82.1204
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.89214
PM7_Total_Energy_ev	-3328.39408
PM7_Electronic_Energy_ev	-23923.44507
PM7_Dipole_Debye	6.42833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.398
PM7_LUMO_Energy_ev	-0.186
PM7_COSMO_Area_square_ang	324.34
PM7_COSMO_Volue_cubic_ang	358.8
PM7_Electron_Affinity_ev	0.186
PM7_Ionization_Energy_ev	8.398
PM7_Energy_Gap_ev	8.212
PM7_Global_Hardness_ev	4.106
PM7_Global_Softness_ev	0.24354603019970775
PM7_Chemical_Potential_ev	-4.292
PM7_Electronigativity_ev	4.292
PM7_Back_Donation_Energy_ev	-1.0265
PM7_Electrophilicity_ev	2.2432128592303946
OPENEYE_Name	1-[3-[2-(dimethylamino)ethyl]-1~{H}-indol-5-yl]-~{N}-methyl-methanesulfonamide
SMILES	c1cc2c(cc1CS(=O)(=O)NC)c(c[nH]2)CCN(C)C
Canonical_SMILES	CNS(=O)(=O)Cc1ccc2c(c1)c(CCN(C)C)c[nH]2
InChI	1/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3
InChI_3D	1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3
AuxInfo	1/0/N:9,10,11,1,2,12,14,3,4,13,6,7,5,8,16,15,17,18,19,20/E:(2,3)(18,19)/CRV:20.6/rA:41nCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;;;s7;s6;s12;s4s8;s9;s10s11s14;;;s13s16d18d19;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;-3.4627,-1.005,0;2.9515,-3.9088,0;4.5988,-3.3737,0;3.0028,-1.2636,0;-.8653,-.5013,0;3.3117,-2.2146,0;2.6938,1.3169,0;-2.5959,-1.5038,0;3.6207,-3.1657,0;-1.2294,-1.8678,0;-2.2319,-.1372,0;-1.7306,-1.0025,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-3.712,-1.4384,0;-3.2133,-.5716,0;-3.896,-.7556,0;2.58,-3.5742,0;3.3231,-4.2434,0;2.617,-4.2804,0;4.4949,-3.8627,0;4.7028,-2.8846,0;5.0879,-3.4777,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;-2.5952,-2.0038,0;
Duplicates	DB00669_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00669_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00669_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00669_p0.sdf