CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102508_p7 (2657)

Formula C₁₆H₂₇N₄O₃S

MW 355.47

InChIKey KHPHYWSZYWQXRD-BHHWHXEYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.17

logP 1.3707

PSA 134.41

MR 100.912

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.99434

PM7_Total_Energy_ev -4132.10283

PM7_Electronic_Energy_ev -35512.6041

PM7_Dipole_Debye 12.7401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.14

PM7_LUMO_Energy_ev -3.49

PM7_COSMO_Area_square_ang 351.88

PM7_COSMO_Volue_cubic_ang 433.89

PM7_Electron_Affinity_ev 3.49

PM7_Ionization_Energy_ev 11.14

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -7.315

PM7_Electronigativity_ev 7.315

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 6.994669934640523

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

SMILES C1(=O)C(CC2N1C(CS2)C(=O)N)(CC(C)C)NC(=O)C3CCC[NH2+]3

Canonical_SMILES CC(C[C@@]1(NC(=O)[C@@H]2CCC[NH2+]2)C[C@@H]2N(C1=O)[C@H](CS2)C(=O)N)C

InChI 1/C16H26N4O3S/c1-9(2)6-16(19-14(22)10-4-3-5-18-10)7-12-20(15(16)23)11(8-24-12)13(17)21/h9-12,18H,3-8H2,1-2H3,(H2,17,21)(H,19,22)/p+1/fC16H27N4O3S/h18-19H,17H2/q+1

InChI_3D 1S/C16H26N4O3S/c1-9(2)6-16(19-14(22)10-4-3-5-18-10)7-12-20(15(16)23)11(8-24-12)13(17)21/h9-12,18H,3-8H2,1-2H3,(H2,17,21)(H,19,22)/p+1/t10-,11+,12+,16+/m0/s1

AuxInfo 1/1/N:13,14,4,5,7,15,6,8,16,10,9,11,2,3,1,12,19,17,20,18,22,23,21,24/E:(1,2)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;;s2s8;s3s5;s6;s1s6;;;s12;s13s14s15;s7s10;s1s9s11;s2;s3s12;d1;d2;d3;s8s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s19;s19;s20;s17;/rC:.5842,-.8118,0;3.9974,-1.7037,0;-1.0828,2.1541,0;-3.0308,4.8157,0;-3.2424,3.8368,0;.5915,.8064,0;-2.0357,4.9142,0;3.0782,-.0149,0;2.4863,-.821,0;-2.378,3.3309,0;1.5413,.493,0;;-2.1581,-.5853,0;-2.2385,-1.9973,0;-.7462,-.6658,0;-1.4923,-1.3315,0;-1.6288,4.0002,0;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;-3.5278,4.8701,0;-3.0282,5.3157,0;-3.4481,3.3811,0;-3.7173,3.9934,0;.1596,1.0584,0;.7969,1.2622,0;-2.1377,5.4037,0;-1.5599,5.0677,0;3.4514,.3178,0;3.4481,-.3513,0;2.2806,-1.2767,0;-2.674,2.928,0;1.5438,.993,0;-2.5312,-.9182,0;-1.785,-.2525,0;-2.491,-.2122,0;-2.5714,-1.6242,0;-1.9056,-2.3703,0;-2.6116,-2.3301,0;-.4133,-1.0388,0;-1.079,-.2927,0;-1.1595,-1.7046,0;-1.1955,4.2497,0;3.5581,-2.9514,0;4.4241,-2.9558,0;-1.7714,1.0245,0;-1.336,3.595,0;

Duplicates CHEMBL102508_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102508_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102508_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102508_p7.sdf

Formula	C₁₆H₂₇N₄O₃S
MW	355.47
InChIKey	KHPHYWSZYWQXRD-BHHWHXEYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.17
logP	1.3707
PSA	134.41
MR	100.912
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.99434
PM7_Total_Energy_ev	-4132.10283
PM7_Electronic_Energy_ev	-35512.6041
PM7_Dipole_Debye	12.7401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.14
PM7_LUMO_Energy_ev	-3.49
PM7_COSMO_Area_square_ang	351.88
PM7_COSMO_Volue_cubic_ang	433.89
PM7_Electron_Affinity_ev	3.49
PM7_Ionization_Energy_ev	11.14
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-7.315
PM7_Electronigativity_ev	7.315
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	6.994669934640523
OPENEYE_Name	(3~{S},6~{R},7~{a}~{R})-6-isobutyl-5-oxo-6-[[(2~{S})-pyrrolidin-1-ium-2-carbonyl]amino]-2,3,7,7~{a}-tetrahydropyrrolo[2,1-b]thiazole-3-carboxamide
SMILES	C1(=O)C(CC2N1C(CS2)C(=O)N)(CC(C)C)NC(=O)C3CCC[NH2+]3
Canonical_SMILES	CC(C[C@@]1(NC(=O)[C@@H]2CCC[NH2+]2)C[C@@H]2N(C1=O)[C@H](CS2)C(=O)N)C
InChI	1/C16H26N4O3S/c1-9(2)6-16(19-14(22)10-4-3-5-18-10)7-12-20(15(16)23)11(8-24-12)13(17)21/h9-12,18H,3-8H2,1-2H3,(H2,17,21)(H,19,22)/p+1/fC16H27N4O3S/h18-19H,17H2/q+1
InChI_3D	1S/C16H26N4O3S/c1-9(2)6-16(19-14(22)10-4-3-5-18-10)7-12-20(15(16)23)11(8-24-12)13(17)21/h9-12,18H,3-8H2,1-2H3,(H2,17,21)(H,19,22)/p+1/t10-,11+,12+,16+/m0/s1
AuxInfo	1/1/N:13,14,4,5,7,15,6,8,16,10,9,11,2,3,1,12,19,17,20,18,22,23,21,24/E:(1,2)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;;s2s8;s3s5;s6;s1s6;;;s12;s13s14s15;s7s10;s1s9s11;s2;s3s12;d1;d2;d3;s8s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s19;s19;s20;s17;/rC:.5842,-.8118,0;3.9974,-1.7037,0;-1.0828,2.1541,0;-3.0308,4.8157,0;-3.2424,3.8368,0;.5915,.8064,0;-2.0357,4.9142,0;3.0782,-.0149,0;2.4863,-.821,0;-2.378,3.3309,0;1.5413,.493,0;;-2.1581,-.5853,0;-2.2385,-1.9973,0;-.7462,-.6658,0;-1.4923,-1.3315,0;-1.6288,4.0002,0;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;-3.5278,4.8701,0;-3.0282,5.3157,0;-3.4481,3.3811,0;-3.7173,3.9934,0;.1596,1.0584,0;.7969,1.2622,0;-2.1377,5.4037,0;-1.5599,5.0677,0;3.4514,.3178,0;3.4481,-.3513,0;2.2806,-1.2767,0;-2.674,2.928,0;1.5438,.993,0;-2.5312,-.9182,0;-1.785,-.2525,0;-2.491,-.2122,0;-2.5714,-1.6242,0;-1.9056,-2.3703,0;-2.6116,-2.3301,0;-.4133,-1.0388,0;-1.079,-.2927,0;-1.1595,-1.7046,0;-1.1955,4.2497,0;3.5581,-2.9514,0;4.4241,-2.9558,0;-1.7714,1.0245,0;-1.336,3.595,0;
Duplicates	CHEMBL102508_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102508_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102508_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102508_p7.sdf