CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102586_p0 (2730)

Formula C₁₅H₂₂N₄O₂S

MW 322.42

InChIKey YBKXXWBMSIFLCS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 2.2695

PSA 76.82

MR 95.5394

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.0247

PM7_Total_Energy_ev -3650.71052

PM7_Electronic_Energy_ev -27584.57473

PM7_Dipole_Debye 6.09075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev -0.278

PM7_COSMO_Area_square_ang 339.09

PM7_COSMO_Volue_cubic_ang 385.14

PM7_Electron_Affinity_ev 0.278

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 8.238

PM7_Global_Hardness_ev 4.119

PM7_Global_Softness_ev 0.24277737314882253

PM7_Chemical_Potential_ev -4.397

PM7_Electronigativity_ev 4.397

PM7_Back_Donation_Energy_ev -1.02975

PM7_Electrophilicity_ev 2.346881403253217

OPENEYE_Name ~{N}-methyl-2-[5-[[(2~{S},5~{S})-5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1~{H}-indol-3-yl]ethanamine

SMILES c1cc2c(cc1CN3CCN(S3(=O)=O)C)c(c[nH]2)CCNC

Canonical_SMILES CNCCc1c[nH]c2c1cc(cc2)CN1CCN(S1(=O)=O)C

InChI 1/C15H22N4O2S/c1-16-6-5-13-10-17-15-4-3-12(9-14(13)15)11-19-8-7-18(2)22(19,20)21/h3-4,9-10,16-17H,5-8,11H2,1-2H3

InChI_3D 1S/C15H22N4O2S/c1-16-6-5-13-10-17-15-4-3-12(9-14(13)15)11-19-8-7-18(2)22(19,20)21/h3-4,9-10,16-17H,5-8,11H2,1-2H3

AuxInfo 1/0/N:12,11,1,2,13,15,9,10,3,4,14,6,7,5,8,19,16,17,18,20,21,22/E:(20,21)/CRV:22.6/rA:44cCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s9;;;s7;s6;s13;s4s8;s9s11;s10s14;s12s15;;;s17s18d20d21;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;/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;-3.3167,-1.3417,0;-2.6466,-.5974,0;-3.2215,-3.1197,0;4.5988,-3.3737,0;3.0028,-1.2636,0;-.8653,-.5013,0;3.3117,-2.2146,0;2.6938,1.3169,0;-2.8144,-2.2063,0;-1.7306,-1.0025,0;3.6207,-3.1657,0;-1.7328,-2.9964,0;-.8352,-2.0025,0;-1.8352,-2.0016,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-3.6516,-.9704,0;-3.7207,-1.6363,0;-2.3973,-.164,0;-3.0513,-.3038,0;-2.7648,-3.3232,0;-3.6782,-2.9162,0;-3.425,-3.5764,0;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;3.2861,-3.5373,0;

Duplicates CHEMBL102586_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102586_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102586_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102586_p0.sdf

Formula	C₁₅H₂₂N₄O₂S
MW	322.42
InChIKey	YBKXXWBMSIFLCS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	2.2695
PSA	76.82
MR	95.5394
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.0247
PM7_Total_Energy_ev	-3650.71052
PM7_Electronic_Energy_ev	-27584.57473
PM7_Dipole_Debye	6.09075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	-0.278
PM7_COSMO_Area_square_ang	339.09
PM7_COSMO_Volue_cubic_ang	385.14
PM7_Electron_Affinity_ev	0.278
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	8.238
PM7_Global_Hardness_ev	4.119
PM7_Global_Softness_ev	0.24277737314882253
PM7_Chemical_Potential_ev	-4.397
PM7_Electronigativity_ev	4.397
PM7_Back_Donation_Energy_ev	-1.02975
PM7_Electrophilicity_ev	2.346881403253217
OPENEYE_Name	~{N}-methyl-2-[5-[[(2~{S},5~{S})-5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1~{H}-indol-3-yl]ethanamine
SMILES	c1cc2c(cc1CN3CCN(S3(=O)=O)C)c(c[nH]2)CCNC
Canonical_SMILES	CNCCc1c[nH]c2c1cc(cc2)CN1CCN(S1(=O)=O)C
InChI	1/C15H22N4O2S/c1-16-6-5-13-10-17-15-4-3-12(9-14(13)15)11-19-8-7-18(2)22(19,20)21/h3-4,9-10,16-17H,5-8,11H2,1-2H3
InChI_3D	1S/C15H22N4O2S/c1-16-6-5-13-10-17-15-4-3-12(9-14(13)15)11-19-8-7-18(2)22(19,20)21/h3-4,9-10,16-17H,5-8,11H2,1-2H3
AuxInfo	1/0/N:12,11,1,2,13,15,9,10,3,4,14,6,7,5,8,19,16,17,18,20,21,22/E:(20,21)/CRV:22.6/rA:44cCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s9;;;s7;s6;s13;s4s8;s9s11;s10s14;s12s15;;;s17s18d20d21;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;/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;-3.3167,-1.3417,0;-2.6466,-.5974,0;-3.2215,-3.1197,0;4.5988,-3.3737,0;3.0028,-1.2636,0;-.8653,-.5013,0;3.3117,-2.2146,0;2.6938,1.3169,0;-2.8144,-2.2063,0;-1.7306,-1.0025,0;3.6207,-3.1657,0;-1.7328,-2.9964,0;-.8352,-2.0025,0;-1.8352,-2.0016,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-3.6516,-.9704,0;-3.7207,-1.6363,0;-2.3973,-.164,0;-3.0513,-.3038,0;-2.7648,-3.3232,0;-3.6782,-2.9162,0;-3.425,-3.5764,0;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;3.2861,-3.5373,0;
Duplicates	CHEMBL102586_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102586_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102586_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102586_p0.sdf