CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100256 (279)

Formula C₂₀H₂₄N₂OS

MW 340.48

InChIKey KVWYMXMHIPUYMW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 5.0875

PSA 64.34

MR 103.323

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.89493

PM7_Total_Energy_ev -3624.95381

PM7_Electronic_Energy_ev -29917.32905

PM7_Dipole_Debye 4.18723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.196

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 373.43

PM7_COSMO_Volue_cubic_ang 432.37

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 8.196

PM7_Energy_Gap_ev 7.464

PM7_Global_Hardness_ev 3.732

PM7_Global_Softness_ev 0.2679528403001072

PM7_Chemical_Potential_ev -4.464

PM7_Electronigativity_ev 4.464

PM7_Back_Donation_Energy_ev -0.933

PM7_Electrophilicity_ev 2.6697877813504824

OPENEYE_Name ~{N},~{N}-dipropyl-2-[2-(2-thienyl)-1~{H}-indol-3-yl]acetamide

SMILES c1ccc2c(c1)c(c([nH]2)c3cccs3)CC(=O)N(CCC)CCC

Canonical_SMILES CCCN(C(=O)Cc1c([nH]c2c1cccc2)c1cccs1)CCC

InChI 1/C20H24N2OS/c1-3-11-22(12-4-2)19(23)14-16-15-8-5-6-9-17(15)21-20(16)18-10-7-13-24-18/h5-10,13,21H,3-4,11-12,14H2,1-2H3

InChI_3D 1S/C20H24N2OS/c1-3-11-22(12-4-2)19(23)14-16-15-8-5-6-9-17(15)21-20(16)18-10-7-13-24-18/h5-10,13,21H,3-4,11-12,14H2,1-2H3

AuxInfo 1/0/N:14,15,17,18,1,2,3,4,5,6,19,20,7,16,8,9,10,12,13,11,21,22,23,24/E:(1,2)(3,4)(11,12)/rA:48nCCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;s8;d5s8;d9;d6s11;;;;s9s13;s14;s15;s17;s18;s10s11;s13s19s20;d13;s7s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;0,1.0058,0;5.8282,1.004,0;.868,-.4978,0;.868,1.5138,0;4.8753,1.3121,0;5.827,.0041,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;3.3117,-2.2146,0;-.2918,-2.3339,0;3.5695,-5.811,0;3.0028,-1.2636,0;.6863,-2.5418,0;3.2605,-4.8599,0;1.6644,-2.7498,0;2.9515,-3.9088,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2899,-2.4226,0;4.8772,-.3097,0;-.4327,-.2506,0;-.4337,1.2545,0;6.2327,1.2979,0;.8677,-.9978,0;.868,2.0138,0;4.7207,1.7876,0;6.2321,-.2891,0;-.1879,-1.8448,0;-.3958,-2.8229,0;-.7809,-2.2299,0;4.045,-5.6565,0;3.094,-5.9655,0;3.724,-6.2865,0;2.5272,-1.4181,0;3.4783,-1.1091,0;.5823,-3.0309,0;.7903,-2.0528,0;3.7361,-4.7054,0;2.785,-5.0144,0;1.5605,-3.2389,0;1.7684,-2.2607,0;3.4271,-3.7543,0;2.476,-4.0633,0;2.8483,1.7924,0;

Duplicates CHEMBL100256

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100256.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100256.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100256.sdf

Formula	C₂₀H₂₄N₂OS
MW	340.48
InChIKey	KVWYMXMHIPUYMW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	5.0875
PSA	64.34
MR	103.323
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.89493
PM7_Total_Energy_ev	-3624.95381
PM7_Electronic_Energy_ev	-29917.32905
PM7_Dipole_Debye	4.18723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.196
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	373.43
PM7_COSMO_Volue_cubic_ang	432.37
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	8.196
PM7_Energy_Gap_ev	7.464
PM7_Global_Hardness_ev	3.732
PM7_Global_Softness_ev	0.2679528403001072
PM7_Chemical_Potential_ev	-4.464
PM7_Electronigativity_ev	4.464
PM7_Back_Donation_Energy_ev	-0.933
PM7_Electrophilicity_ev	2.6697877813504824
OPENEYE_Name	~{N},~{N}-dipropyl-2-[2-(2-thienyl)-1~{H}-indol-3-yl]acetamide
SMILES	c1ccc2c(c1)c(c([nH]2)c3cccs3)CC(=O)N(CCC)CCC
Canonical_SMILES	CCCN(C(=O)Cc1c([nH]c2c1cccc2)c1cccs1)CCC
InChI	1/C20H24N2OS/c1-3-11-22(12-4-2)19(23)14-16-15-8-5-6-9-17(15)21-20(16)18-10-7-13-24-18/h5-10,13,21H,3-4,11-12,14H2,1-2H3
InChI_3D	1S/C20H24N2OS/c1-3-11-22(12-4-2)19(23)14-16-15-8-5-6-9-17(15)21-20(16)18-10-7-13-24-18/h5-10,13,21H,3-4,11-12,14H2,1-2H3
AuxInfo	1/0/N:14,15,17,18,1,2,3,4,5,6,19,20,7,16,8,9,10,12,13,11,21,22,23,24/E:(1,2)(3,4)(11,12)/rA:48nCCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;s8;d5s8;d9;d6s11;;;;s9s13;s14;s15;s17;s18;s10s11;s13s19s20;d13;s7s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;0,1.0058,0;5.8282,1.004,0;.868,-.4978,0;.868,1.5138,0;4.8753,1.3121,0;5.827,.0041,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;3.3117,-2.2146,0;-.2918,-2.3339,0;3.5695,-5.811,0;3.0028,-1.2636,0;.6863,-2.5418,0;3.2605,-4.8599,0;1.6644,-2.7498,0;2.9515,-3.9088,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2899,-2.4226,0;4.8772,-.3097,0;-.4327,-.2506,0;-.4337,1.2545,0;6.2327,1.2979,0;.8677,-.9978,0;.868,2.0138,0;4.7207,1.7876,0;6.2321,-.2891,0;-.1879,-1.8448,0;-.3958,-2.8229,0;-.7809,-2.2299,0;4.045,-5.6565,0;3.094,-5.9655,0;3.724,-6.2865,0;2.5272,-1.4181,0;3.4783,-1.1091,0;.5823,-3.0309,0;.7903,-2.0528,0;3.7361,-4.7054,0;2.785,-5.0144,0;1.5605,-3.2389,0;1.7684,-2.2607,0;3.4271,-3.7543,0;2.476,-4.0633,0;2.8483,1.7924,0;
Duplicates	CHEMBL100256
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100256.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100256.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100256.sdf