CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00918_p0 (1066)

Formula C₁₇H₂₅N₃O₂S

MW 335.46

InChIKey WKEMJKQOLOHJLZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 3.2163

PSA 64.79

MR 98.4367

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.62069

PM7_Total_Energy_ev -3750.92948

PM7_Electronic_Energy_ev -29488.63961

PM7_Dipole_Debye 6.72476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.337

PM7_LUMO_Energy_ev -0.122

PM7_COSMO_Area_square_ang 361.5

PM7_COSMO_Volue_cubic_ang 409.82

PM7_Electron_Affinity_ev 0.122

PM7_Ionization_Energy_ev 8.337

PM7_Energy_Gap_ev 8.215

PM7_Global_Hardness_ev 4.1075

PM7_Global_Softness_ev 0.24345709068776628

PM7_Chemical_Potential_ev -4.2295

PM7_Electronigativity_ev 4.2295

PM7_Back_Donation_Energy_ev -1.026875

PM7_Electrophilicity_ev 2.1775618076688983

OPENEYE_Name ~{N},~{N}-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1~{H}-indol-3-yl]ethanamine

SMILES c1cc2c(cc1CS(=O)(=O)N3CCCC3)c(c[nH]2)CCN(C)C

Canonical_SMILES CN(CCc1c[nH]c2c1cc(cc2)CS(=O)(=O)N1CCCC1)C

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

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

AuxInfo 1/0/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)/CRV:23.6/rA:48nCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;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;-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;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;

Duplicates DB00918_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00918_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00918_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00918_p0.sdf

Formula	C₁₇H₂₅N₃O₂S
MW	335.46
InChIKey	WKEMJKQOLOHJLZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	3.2163
PSA	64.79
MR	98.4367
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.62069
PM7_Total_Energy_ev	-3750.92948
PM7_Electronic_Energy_ev	-29488.63961
PM7_Dipole_Debye	6.72476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.337
PM7_LUMO_Energy_ev	-0.122
PM7_COSMO_Area_square_ang	361.5
PM7_COSMO_Volue_cubic_ang	409.82
PM7_Electron_Affinity_ev	0.122
PM7_Ionization_Energy_ev	8.337
PM7_Energy_Gap_ev	8.215
PM7_Global_Hardness_ev	4.1075
PM7_Global_Softness_ev	0.24345709068776628
PM7_Chemical_Potential_ev	-4.2295
PM7_Electronigativity_ev	4.2295
PM7_Back_Donation_Energy_ev	-1.026875
PM7_Electrophilicity_ev	2.1775618076688983
OPENEYE_Name	~{N},~{N}-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1~{H}-indol-3-yl]ethanamine
SMILES	c1cc2c(cc1CS(=O)(=O)N3CCCC3)c(c[nH]2)CCN(C)C
Canonical_SMILES	CN(CCc1c[nH]c2c1cc(cc2)CS(=O)(=O)N1CCCC1)C
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
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
AuxInfo	1/0/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)/CRV:23.6/rA:48nCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;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;-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;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;
Duplicates	DB00918_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00918_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00918_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00918_p0.sdf