CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185177_p0 (2526936)

Formula C₁₅H₂₁N₃OS

MW 291.41

InChIKey BNBLIFSAGIHMCH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.8032

PSA 100.01

MR 84.1216

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.36828

PM7_Total_Energy_ev -3156.4677

PM7_Electronic_Energy_ev -23391.14167

PM7_Dipole_Debye 7.24852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -0.841

PM7_COSMO_Area_square_ang 318.94

PM7_COSMO_Volue_cubic_ang 367.74

PM7_Electron_Affinity_ev 0.841

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -4.704

PM7_Electronigativity_ev 4.704

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 2.8640455604452497

OPENEYE_Name 1-[5-[2-(3-aminopropyl)thiazol-4-yl]-4-ethyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone

SMILES c1c(nc(s1)CCCN)c2c(c(c([nH]2)C)C(=O)C)CC

Canonical_SMILES NCCCc1scc(n1)c1[nH]c(c(c1CC)C(=O)C)C

InChI 1/C15H21N3OS/c1-4-11-14(10(3)19)9(2)17-15(11)12-8-20-13(18-12)6-5-7-16/h8,17H,4-7,16H2,1-3H3

InChI_3D 1S/C15H21N3OS/c1-4-11-14(10(3)19)9(2)17-15(11)12-8-20-13(18-12)6-5-7-16/h8,17H,4-7,16H2,1-3H3

AuxInfo 1/0/N:11,9,10,12,14,13,15,1,6,8,3,4,7,2,5,18,17,16,19,20/rA:41nCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;s6;s8;;s3s11;s7;s13;s14;s4d7;s5s6;s15;d8;s1s7;s1;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s18;/rC:-.3065,.9519,0;-1.0918,-2.3502,0;-.2816,-1.7615,0;;-.5889,-.8082,0;-1.8992,-1.7604,0;1.3131,.9519,0;-1.093,-3.3502,0;-2.8501,-2.0699,0;-.2276,-3.8513,0;1.6198,-2.3817,0;.6691,-2.0716,0;2.2646,1.2597,0;3.216,1.5674,0;4.1675,1.8752,0;1.0014,0,0;-1.5934,-.8079,0;5.119,2.1829,0;-1.9597,-3.8492,0;.5007,1.5426,0;-.7821,1.1062,0;-2.6954,-2.5454,0;-3.0049,-1.5945,0;-3.3256,-2.2246,0;.0229,-3.4186,0;.2051,-4.1018,0;-.4781,-4.284,0;1.7749,-1.9063,0;1.4648,-2.857,0;2.0952,-2.5367,0;.8242,-1.5962,0;.5141,-2.547,0;2.1107,1.7354,0;2.4184,.7839,0;3.0622,2.0431,0;3.3699,1.0917,0;4.0136,2.3509,0;4.3214,1.3994,0;-1.888,-.4039,0;5.2236,2.6719,0;5.4901,1.8479,0;

Duplicates CHEMBL5185177_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185177_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185177_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185177_p0.sdf

Formula	C₁₅H₂₁N₃OS
MW	291.41
InChIKey	BNBLIFSAGIHMCH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.8032
PSA	100.01
MR	84.1216
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.36828
PM7_Total_Energy_ev	-3156.4677
PM7_Electronic_Energy_ev	-23391.14167
PM7_Dipole_Debye	7.24852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-0.841
PM7_COSMO_Area_square_ang	318.94
PM7_COSMO_Volue_cubic_ang	367.74
PM7_Electron_Affinity_ev	0.841
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-4.704
PM7_Electronigativity_ev	4.704
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	2.8640455604452497
OPENEYE_Name	1-[5-[2-(3-aminopropyl)thiazol-4-yl]-4-ethyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1c(nc(s1)CCCN)c2c(c(c([nH]2)C)C(=O)C)CC
Canonical_SMILES	NCCCc1scc(n1)c1[nH]c(c(c1CC)C(=O)C)C
InChI	1/C15H21N3OS/c1-4-11-14(10(3)19)9(2)17-15(11)12-8-20-13(18-12)6-5-7-16/h8,17H,4-7,16H2,1-3H3
InChI_3D	1S/C15H21N3OS/c1-4-11-14(10(3)19)9(2)17-15(11)12-8-20-13(18-12)6-5-7-16/h8,17H,4-7,16H2,1-3H3
AuxInfo	1/0/N:11,9,10,12,14,13,15,1,6,8,3,4,7,2,5,18,17,16,19,20/rA:41nCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;s6;s8;;s3s11;s7;s13;s14;s4d7;s5s6;s15;d8;s1s7;s1;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s18;/rC:-.3065,.9519,0;-1.0918,-2.3502,0;-.2816,-1.7615,0;;-.5889,-.8082,0;-1.8992,-1.7604,0;1.3131,.9519,0;-1.093,-3.3502,0;-2.8501,-2.0699,0;-.2276,-3.8513,0;1.6198,-2.3817,0;.6691,-2.0716,0;2.2646,1.2597,0;3.216,1.5674,0;4.1675,1.8752,0;1.0014,0,0;-1.5934,-.8079,0;5.119,2.1829,0;-1.9597,-3.8492,0;.5007,1.5426,0;-.7821,1.1062,0;-2.6954,-2.5454,0;-3.0049,-1.5945,0;-3.3256,-2.2246,0;.0229,-3.4186,0;.2051,-4.1018,0;-.4781,-4.284,0;1.7749,-1.9063,0;1.4648,-2.857,0;2.0952,-2.5367,0;.8242,-1.5962,0;.5141,-2.547,0;2.1107,1.7354,0;2.4184,.7839,0;3.0622,2.0431,0;3.3699,1.0917,0;4.0136,2.3509,0;4.3214,1.3994,0;-1.888,-.4039,0;5.2236,2.6719,0;5.4901,1.8479,0;
Duplicates	CHEMBL5185177_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185177_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185177_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185177_p0.sdf