CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100977_p7 (1034)

Formula C₁₉H₂₅N₄O₃S

MW 389.49

InChIKey RXPLCTCCCYUBTM-FMZBYHNBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 55

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 -0.03

logP 1.5673

PSA 134.41

MR 110.978

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.93111

PM7_Total_Energy_ev -4473.03442

PM7_Electronic_Energy_ev -40227.59953

PM7_Dipole_Debye 12.06626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.656

PM7_LUMO_Energy_ev -3.404

PM7_COSMO_Area_square_ang 361.62

PM7_COSMO_Volue_cubic_ang 449.6

PM7_Electron_Affinity_ev 3.404

PM7_Ionization_Energy_ev 11.656

PM7_Energy_Gap_ev 8.252

PM7_Global_Hardness_ev 4.126

PM7_Global_Softness_ev 0.2423654871546292

PM7_Chemical_Potential_ev -7.53

PM7_Electronigativity_ev 7.53

PM7_Back_Donation_Energy_ev -1.0315

PM7_Electrophilicity_ev 6.871170625302957

OPENEYE_Name (3~{S},6~{R},7~{a}~{R})-6-benzyl-5-oxo-6-[[(2~{S})-pyrrolidin-1-ium-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)C4CCC[NH2+]4

Canonical_SMILES O=C([C@@H]1CCC[NH2+]1)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)/p+1/fC19H25N4O3S/h21-22H,20H2/q+1

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)/p+1/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:52cCCCCCCCCCCCCCCCCCCCN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-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;;-.7462,-.6658,0;-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;-3.3655,-3.0028,0;-3.6738,-1.5354,0;-1.9427,-3.4757,0;-2.5519,-.533,0;-.8193,-2.4749,0;-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;-1.079,-.2927,0;-.4133,-1.0388,0;-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 CHEMBL100977_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100977_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100977_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100977_p7.sdf

Formula	C₁₉H₂₅N₄O₃S
MW	389.49
InChIKey	RXPLCTCCCYUBTM-FMZBYHNBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	55
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	-0.03
logP	1.5673
PSA	134.41
MR	110.978
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.93111
PM7_Total_Energy_ev	-4473.03442
PM7_Electronic_Energy_ev	-40227.59953
PM7_Dipole_Debye	12.06626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.656
PM7_LUMO_Energy_ev	-3.404
PM7_COSMO_Area_square_ang	361.62
PM7_COSMO_Volue_cubic_ang	449.6
PM7_Electron_Affinity_ev	3.404
PM7_Ionization_Energy_ev	11.656
PM7_Energy_Gap_ev	8.252
PM7_Global_Hardness_ev	4.126
PM7_Global_Softness_ev	0.2423654871546292
PM7_Chemical_Potential_ev	-7.53
PM7_Electronigativity_ev	7.53
PM7_Back_Donation_Energy_ev	-1.0315
PM7_Electrophilicity_ev	6.871170625302957
OPENEYE_Name	(3~{S},6~{R},7~{a}~{R})-6-benzyl-5-oxo-6-[[(2~{S})-pyrrolidin-1-ium-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)C4CCC[NH2+]4
Canonical_SMILES	O=C([C@@H]1CCC[NH2+]1)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)/p+1/fC19H25N4O3S/h21-22H,20H2/q+1
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)/p+1/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:52cCCCCCCCCCCCCCCCCCCCN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-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;;-.7462,-.6658,0;-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;-3.3655,-3.0028,0;-3.6738,-1.5354,0;-1.9427,-3.4757,0;-2.5519,-.533,0;-.8193,-2.4749,0;-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;-1.079,-.2927,0;-.4133,-1.0388,0;-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	CHEMBL100977_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100977_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100977_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100977_p7.sdf