CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100977_p0 (1033)

Formula C₁₉H₂₄N₄O₃S

MW 388.48

InChIKey RXPLCTCCCYUBTM-JQHVODBVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.03

logP 1.3531

PSA 129.83

MR 110.016

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.14297

PM7_Total_Energy_ev -4465.5549

PM7_Electronic_Energy_ev -39014.701

PM7_Dipole_Debye 3.56289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.973

PM7_LUMO_Energy_ev -0.568

PM7_COSMO_Area_square_ang 371.17

PM7_COSMO_Volue_cubic_ang 456.04

PM7_Electron_Affinity_ev 0.568

PM7_Ionization_Energy_ev 8.973

PM7_Energy_Gap_ev 8.405

PM7_Global_Hardness_ev 4.2025

PM7_Global_Softness_ev 0.2379535990481856

PM7_Chemical_Potential_ev -4.7705

PM7_Electronigativity_ev 4.7705

PM7_Back_Donation_Energy_ev -1.050625

PM7_Electrophilicity_ev 2.707634770969661

OPENEYE_Name (3~{S},6~{R},7~{a}~{R})-6-benzyl-5-oxo-6-[[(2~{S})-pyrrolidine-2-carbonyl]amino]-2,3,7,7~{a}-tetrahydropyrrolo[2,1-b]thiazole-3-carboxamide

SMILES c1ccc(cc1)CC2(C(=O)N3C(CSC3C2)C(=O)N)NC(=O)C4CCCN4

Canonical_SMILES O=C([C@@H]1CCCN1)N[C@]1(Cc2ccccc2)C[C@@H]2N(C1=O)[C@H](CS2)C(=O)N

InChI 1/C19H24N4O3S/c20-16(24)14-11-27-15-10-19(18(26)23(14)15,9-12-5-2-1-3-6-12)22-17(25)13-7-4-8-21-13/h1-3,5-6,13-15,21H,4,7-11H2,(H2,20,24)(H,22,25)/f/h22H,20H2

InChI_3D 1S/C19H24N4O3S/c20-16(24)14-11-27-15-10-19(18(26)23(14)15,9-12-5-2-1-3-6-12)22-17(25)13-7-4-8-21-13/h1-3,5-6,13-15,21H,4,7-11H2,(H2,20,24)(H,22,25)/t13-,14+,15+,19+/m0/s1

AuxInfo 1/1/N:1,2,3,10,4,5,11,13,19,12,14,6,16,15,17,8,9,7,18,22,20,23,21,25,26,24,27/E:(2,3)(5,6)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;;s10;;s8s14;s9s11;s12;s7s12;s6s18;s13s16;s7s15s17;s8;s9s18;d7;d8;d9;s14s17;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s20;s22;s22;s23;/rC:-2.9925,-2.6699,0;-3.1988,-1.6914,0;-2.0437,-2.986,0;-2.4487,-1.0222,0;-1.2936,-2.3168,0;-1.4923,-1.3315,0;.5842,-.8118,0;3.9974,-1.7037,0;-1.0828,2.1541,0;-2.4757,4.3113,0;-2.6873,3.3324,0;.5915,.8064,0;-1.4806,4.4098,0;3.0782,-.0149,0;2.4863,-.821,0;-1.8229,2.8266,0;1.5413,.493,0;;-.7462,-.6658,0;-1.0738,3.4959,0;1.5367,-.5071,0;3.9923,-2.7036,0;-1.2952,1.1769,0;.2709,-1.7614,0;4.8659,-1.208,0;-.1304,2.4588,0;2.4944,.797,0;-3.3655,-3.0028,0;-3.6738,-1.5354,0;-1.9427,-3.4757,0;-2.5519,-.533,0;-.8193,-2.4749,0;-2.9727,4.3658,0;-2.4731,4.8113,0;-2.893,2.8767,0;-3.1622,3.489,0;.1596,1.0584,0;.7969,1.2622,0;-1.5826,4.8993,0;-1.0048,4.5633,0;3.4514,.3178,0;3.4481,-.3513,0;2.2806,-1.2767,0;-2.1189,2.4236,0;1.5438,.993,0;-1.079,-.2927,0;-.4133,-1.0388,0;-.5849,3.391,0;3.5581,-2.9514,0;4.4241,-2.9558,0;-1.7714,1.0245,0;

Duplicates CHEMBL100977_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100977_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100977_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100977_p0.sdf

Formula	C₁₉H₂₄N₄O₃S
MW	388.48
InChIKey	RXPLCTCCCYUBTM-JQHVODBVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.03
logP	1.3531
PSA	129.83
MR	110.016
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.14297
PM7_Total_Energy_ev	-4465.5549
PM7_Electronic_Energy_ev	-39014.701
PM7_Dipole_Debye	3.56289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.973
PM7_LUMO_Energy_ev	-0.568
PM7_COSMO_Area_square_ang	371.17
PM7_COSMO_Volue_cubic_ang	456.04
PM7_Electron_Affinity_ev	0.568
PM7_Ionization_Energy_ev	8.973
PM7_Energy_Gap_ev	8.405
PM7_Global_Hardness_ev	4.2025
PM7_Global_Softness_ev	0.2379535990481856
PM7_Chemical_Potential_ev	-4.7705
PM7_Electronigativity_ev	4.7705
PM7_Back_Donation_Energy_ev	-1.050625
PM7_Electrophilicity_ev	2.707634770969661
OPENEYE_Name	(3~{S},6~{R},7~{a}~{R})-6-benzyl-5-oxo-6-[[(2~{S})-pyrrolidine-2-carbonyl]amino]-2,3,7,7~{a}-tetrahydropyrrolo[2,1-b]thiazole-3-carboxamide
SMILES	c1ccc(cc1)CC2(C(=O)N3C(CSC3C2)C(=O)N)NC(=O)C4CCCN4
Canonical_SMILES	O=C([C@@H]1CCCN1)N[C@]1(Cc2ccccc2)C[C@@H]2N(C1=O)[C@H](CS2)C(=O)N
InChI	1/C19H24N4O3S/c20-16(24)14-11-27-15-10-19(18(26)23(14)15,9-12-5-2-1-3-6-12)22-17(25)13-7-4-8-21-13/h1-3,5-6,13-15,21H,4,7-11H2,(H2,20,24)(H,22,25)/f/h22H,20H2
InChI_3D	1S/C19H24N4O3S/c20-16(24)14-11-27-15-10-19(18(26)23(14)15,9-12-5-2-1-3-6-12)22-17(25)13-7-4-8-21-13/h1-3,5-6,13-15,21H,4,7-11H2,(H2,20,24)(H,22,25)/t13-,14+,15+,19+/m0/s1
AuxInfo	1/1/N:1,2,3,10,4,5,11,13,19,12,14,6,16,15,17,8,9,7,18,22,20,23,21,25,26,24,27/E:(2,3)(5,6)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;;s10;;s8s14;s9s11;s12;s7s12;s6s18;s13s16;s7s15s17;s8;s9s18;d7;d8;d9;s14s17;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s20;s22;s22;s23;/rC:-2.9925,-2.6699,0;-3.1988,-1.6914,0;-2.0437,-2.986,0;-2.4487,-1.0222,0;-1.2936,-2.3168,0;-1.4923,-1.3315,0;.5842,-.8118,0;3.9974,-1.7037,0;-1.0828,2.1541,0;-2.4757,4.3113,0;-2.6873,3.3324,0;.5915,.8064,0;-1.4806,4.4098,0;3.0782,-.0149,0;2.4863,-.821,0;-1.8229,2.8266,0;1.5413,.493,0;;-.7462,-.6658,0;-1.0738,3.4959,0;1.5367,-.5071,0;3.9923,-2.7036,0;-1.2952,1.1769,0;.2709,-1.7614,0;4.8659,-1.208,0;-.1304,2.4588,0;2.4944,.797,0;-3.3655,-3.0028,0;-3.6738,-1.5354,0;-1.9427,-3.4757,0;-2.5519,-.533,0;-.8193,-2.4749,0;-2.9727,4.3658,0;-2.4731,4.8113,0;-2.893,2.8767,0;-3.1622,3.489,0;.1596,1.0584,0;.7969,1.2622,0;-1.5826,4.8993,0;-1.0048,4.5633,0;3.4514,.3178,0;3.4481,-.3513,0;2.2806,-1.2767,0;-2.1189,2.4236,0;1.5438,.993,0;-1.079,-.2927,0;-.4133,-1.0388,0;-.5849,3.391,0;3.5581,-2.9514,0;4.4241,-2.9558,0;-1.7714,1.0245,0;
Duplicates	CHEMBL100977_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100977_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100977_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100977_p0.sdf