CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00918_p7 (1067)

Formula C₁₇H₂₆N₃O₂S

MW 336.47

InChIKey WKEMJKQOLOHJLZ-WSDQXQOXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 1.7992

PSA 65.99

MR 99.6944

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.68648

PM7_Total_Energy_ev -3758.5439

PM7_Electronic_Energy_ev -30726.55278

PM7_Dipole_Debye 12.0681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.126

PM7_LUMO_Energy_ev -3.4

PM7_COSMO_Area_square_ang 349.16

PM7_COSMO_Volue_cubic_ang 414.09

PM7_Electron_Affinity_ev 3.4

PM7_Ionization_Energy_ev 11.126

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -7.263

PM7_Electronigativity_ev 7.263

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 6.827746440590215

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

SMILES c1cc2c(cc1CS(=O)(=O)N3CCCC3)c(c[nH]2)CC[NH+](C)C

Canonical_SMILES O=S(=O)(N1CCCC1)Cc1ccc2c(c1)c(CC[NH+](C)C)c[nH]2

InChI 1/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3/p+1/fC17H26N3O2S/h19H/q+1

InChI_3D 1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,9,10,1,2,15,11,12,17,3,4,16,6,7,5,8,18,20,19,21,22,23/E:(1,2)(3,4)(8,9)(21,22)/F:m/E:m/CRV:23.6/rA:49nCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s9;s9;s10;;;s7;s6;s15;s4s8;s11s12;s13s14s17;;;s16s19d21d22;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;/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;-4.1823,-1.8412,0;-3.6816,-2.7086,0;-3.5112,-1.0999,0;-2.7014,-2.5028,0;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;-4.5871,-2.1347,0;-4.5161,-1.469,0;-3.5279,-3.1844,0;-4.1385,-2.9115,0;-3.9155,-.8058,0;-3.2618,-.6666,0;-2.2014,-2.5034,0;-2.65,-3.0001,0;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;3.1452,-3.3202,0;

Duplicates DB00918_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00918_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00918_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00918_p7.sdf

Formula	C₁₇H₂₆N₃O₂S
MW	336.47
InChIKey	WKEMJKQOLOHJLZ-WSDQXQOXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	1.7992
PSA	65.99
MR	99.6944
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.68648
PM7_Total_Energy_ev	-3758.5439
PM7_Electronic_Energy_ev	-30726.55278
PM7_Dipole_Debye	12.0681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.126
PM7_LUMO_Energy_ev	-3.4
PM7_COSMO_Area_square_ang	349.16
PM7_COSMO_Volue_cubic_ang	414.09
PM7_Electron_Affinity_ev	3.4
PM7_Ionization_Energy_ev	11.126
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-7.263
PM7_Electronigativity_ev	7.263
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	6.827746440590215
OPENEYE_Name	dimethyl-[2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1~{H}-indol-3-yl]ethyl]ammonium
SMILES	c1cc2c(cc1CS(=O)(=O)N3CCCC3)c(c[nH]2)CC[NH+](C)C
Canonical_SMILES	O=S(=O)(N1CCCC1)Cc1ccc2c(c1)c(CC[NH+](C)C)c[nH]2
InChI	1/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3/p+1/fC17H26N3O2S/h19H/q+1
InChI_3D	1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,9,10,1,2,15,11,12,17,3,4,16,6,7,5,8,18,20,19,21,22,23/E:(1,2)(3,4)(8,9)(21,22)/F:m/E:m/CRV:23.6/rA:49nCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s9;s9;s10;;;s7;s6;s15;s4s8;s11s12;s13s14s17;;;s16s19d21d22;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;/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;-4.1823,-1.8412,0;-3.6816,-2.7086,0;-3.5112,-1.0999,0;-2.7014,-2.5028,0;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;-4.5871,-2.1347,0;-4.5161,-1.469,0;-3.5279,-3.1844,0;-4.1385,-2.9115,0;-3.9155,-.8058,0;-3.2618,-.6666,0;-2.2014,-2.5034,0;-2.65,-3.0001,0;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;3.1452,-3.3202,0;
Duplicates	DB00918_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00918_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00918_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00918_p7.sdf