CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00669_p7 (731)

Formula C₁₄H₂₂N₃O₂S

MW 296.41

InChIKey KQKPFRSPSRPDEB-OLOVDNJWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 1.3758

PSA 74.78

MR 83.3781

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.15635

PM7_Total_Energy_ev -3335.97984

PM7_Electronic_Energy_ev -24992.15395

PM7_Dipole_Debye 10.57534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.222

PM7_LUMO_Energy_ev -3.461

PM7_COSMO_Area_square_ang 312.03

PM7_COSMO_Volue_cubic_ang 362.27

PM7_Electron_Affinity_ev 3.461

PM7_Ionization_Energy_ev 11.222

PM7_Energy_Gap_ev 7.761

PM7_Global_Hardness_ev 3.8805

PM7_Global_Softness_ev 0.2576987501610617

PM7_Chemical_Potential_ev -7.3415

PM7_Electronigativity_ev 7.3415

PM7_Back_Donation_Energy_ev -0.970125

PM7_Electrophilicity_ev 6.944674945239016

OPENEYE_Name dimethyl-[2-[5-(methylsulfamoylmethyl)-1~{H}-indol-3-yl]ethyl]ammonium

SMILES c1cc2c(cc1CS(=O)(=O)NC)c(c[nH]2)CC[NH+](C)C

Canonical_SMILES CNS(=O)(=O)Cc1ccc2c(c1)c(c[nH]2)CC[NH+](C)C

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/p+1/fC14H22N3O2S/h17H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:20.6/rA:42nCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;4.5718,-2.8567,0;3.9297,-4.1168,0;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;4.7263,-3.3323,0;4.4173,-2.3812,0;5.0473,-2.7023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;-2.5952,-2.0038,0;3.1452,-3.3202,0;

Duplicates DB00669_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00669_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00669_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00669_p7.sdf

Formula	C₁₄H₂₂N₃O₂S
MW	296.41
InChIKey	KQKPFRSPSRPDEB-OLOVDNJWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	1.3758
PSA	74.78
MR	83.3781
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.15635
PM7_Total_Energy_ev	-3335.97984
PM7_Electronic_Energy_ev	-24992.15395
PM7_Dipole_Debye	10.57534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.222
PM7_LUMO_Energy_ev	-3.461
PM7_COSMO_Area_square_ang	312.03
PM7_COSMO_Volue_cubic_ang	362.27
PM7_Electron_Affinity_ev	3.461
PM7_Ionization_Energy_ev	11.222
PM7_Energy_Gap_ev	7.761
PM7_Global_Hardness_ev	3.8805
PM7_Global_Softness_ev	0.2576987501610617
PM7_Chemical_Potential_ev	-7.3415
PM7_Electronigativity_ev	7.3415
PM7_Back_Donation_Energy_ev	-0.970125
PM7_Electrophilicity_ev	6.944674945239016
OPENEYE_Name	dimethyl-[2-[5-(methylsulfamoylmethyl)-1~{H}-indol-3-yl]ethyl]ammonium
SMILES	c1cc2c(cc1CS(=O)(=O)NC)c(c[nH]2)CC[NH+](C)C
Canonical_SMILES	CNS(=O)(=O)Cc1ccc2c(c1)c(c[nH]2)CC[NH+](C)C
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/p+1/fC14H22N3O2S/h17H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:20.6/rA:42nCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;4.5718,-2.8567,0;3.9297,-4.1168,0;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;4.7263,-3.3323,0;4.4173,-2.3812,0;5.0473,-2.7023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;-2.5952,-2.0038,0;3.1452,-3.3202,0;
Duplicates	DB00669_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00669_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00669_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00669_p7.sdf