CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111577_t1 (12627)

Formula C₁₆H₁₈BrN₆O₇S₂

MW 550.38

InChIKey RHCDLYIBVVZCMR-FHNIRQJRNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 13

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.23

logP 0.6756

PSA 221.54

MR 126.023

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.37821

PM7_Total_Energy_ev -5966.15825

PM7_Electronic_Energy_ev -49935.9285

PM7_Dipole_Debye 15.32237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.423

PM7_LUMO_Energy_ev 1.417

PM7_COSMO_Area_square_ang 439.42

PM7_COSMO_Volue_cubic_ang 527.05

PM7_Electron_Affinity_ev -1.417

PM7_Ionization_Energy_ev 5.423

PM7_Energy_Gap_ev 6.84

PM7_Global_Hardness_ev 3.42

PM7_Global_Softness_ev 0.29239766081871343

PM7_Chemical_Potential_ev -2.003

PM7_Electronigativity_ev 2.003

PM7_Back_Donation_Energy_ev -0.855

PM7_Electrophilicity_ev 0.5865510233918129

OPENEYE_Name (2~{R},3~{R},6~{E},8~{S})-6-[(2~{E})-2-(2-aminothiazol-4-yl)-2-(2-bromoethoxyimino)acetyl]imino-2-ethylsulfonyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate

SMILES c1c(nc(s1)N)C(=NOCCBr)C(=O)N=C2C(=O)N3C(C(CN3C2)S(=O)(=O)CC)C(=O)[O-]

Canonical_SMILES BrCCO/N=C(c1csc(n1)N)/C(=O)/N=C/1CN2N(C1=O)[C@@H]([C@@H](C2)S(=O)(=O)CC)C(=O)O

InChI 1/C16H19BrN6O7S2/c1-2-32(28,29)10-6-22-5-8(14(25)23(22)12(10)15(26)27)19-13(24)11(21-30-4-3-17)9-7-31-16(18)20-9/h7,10,12H,2-6H2,1H3,(H2,18,20)(H,26,27)/p-1/fC16H18BrN6O7S2/h18H2/q-1

InChI_3D 1S/C16H19BrN6O7S2/c1-2-32(28,29)10-6-22-5-8(14(25)23(22)12(10)15(26)27)19-13(24)11(21-30-4-3-17)9-7-31-16(18)20-9/h7,10,12H,2-6H2,1H3,(H2,18,20)(H,26,27)/b19-8+,21-11+/t10-,12+/m1/s1

AuxInfo 1/1/N:13,15,16,14,11,10,1,12,2,5,7,4,9,6,8,3,32,21,22,17,18,20,19,25,23,24,28,26,27,29,30,31/E:(26,27)(28,29)/F:m/E:m/CRV:32.6/rA:50cCCCCCCCCCCCCCCCCNNNNNNOOOOOO-OSSBrHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s2;s4;s7;s5;;s6s11;;;s13;s14;s2d3;w7;s4s6;s10s11s19;s3;s9w12;d6;d8;d9;;;s8;s14s18;s1s3;s5s15d26d27;s16;s1;s4;s5;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;/rC:-7.0597,1.8986,0;-6.0664,1.7828,0;-6.388,3.3724,0;-.5952,-.8105,0;;-2.5043,-.7942,0;-5.5752,.9118,0;-1.3151,-2.4056,0;-4.5752,.9017,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;2.7994,2.4952,0;-6.1013,-1.6811,0;2.0529,1.8298,0;-6.61,-2.5421,0;-5.6511,2.694,0;-6.0838,.0508,0;-1.5501,-.4949,0;-1.54,.5051,0;-6.2735,4.3658,0;-4.0839,.0307,0;-2.8229,-1.7421,0;-2.3101,-2.5051,0;-4.0665,1.7626,0;.641,1.9109,0;1.9718,.4179,0;-.7314,-3.2176,0;-5.5926,-.8202,0;-7.2625,2.8781,0;1.3064,1.1644,0;-7.1187,-3.403,0;-7.3974,1.5299,0;-.1635,-1.0627,0;.3699,-.3364,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;2.4667,2.8685,0;3.1321,2.122,0;3.1726,2.8279,0;-6.5318,-1.4268,0;-5.6708,-1.9355,0;2.3856,1.4566,0;1.7202,2.2031,0;-7.0405,-2.2877,0;-6.1795,-2.7964,0;-6.675,4.6638,0;-5.8147,4.5646,0;

Duplicates CHEMBL111577_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111577_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111577_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111577_t1.sdf

Formula	C₁₆H₁₈BrN₆O₇S₂
MW	550.38
InChIKey	RHCDLYIBVVZCMR-FHNIRQJRNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	13
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.23
logP	0.6756
PSA	221.54
MR	126.023
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.37821
PM7_Total_Energy_ev	-5966.15825
PM7_Electronic_Energy_ev	-49935.9285
PM7_Dipole_Debye	15.32237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.423
PM7_LUMO_Energy_ev	1.417
PM7_COSMO_Area_square_ang	439.42
PM7_COSMO_Volue_cubic_ang	527.05
PM7_Electron_Affinity_ev	-1.417
PM7_Ionization_Energy_ev	5.423
PM7_Energy_Gap_ev	6.84
PM7_Global_Hardness_ev	3.42
PM7_Global_Softness_ev	0.29239766081871343
PM7_Chemical_Potential_ev	-2.003
PM7_Electronigativity_ev	2.003
PM7_Back_Donation_Energy_ev	-0.855
PM7_Electrophilicity_ev	0.5865510233918129
OPENEYE_Name	(2~{R},3~{R},6~{E},8~{S})-6-[(2~{E})-2-(2-aminothiazol-4-yl)-2-(2-bromoethoxyimino)acetyl]imino-2-ethylsulfonyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate
SMILES	c1c(nc(s1)N)C(=NOCCBr)C(=O)N=C2C(=O)N3C(C(CN3C2)S(=O)(=O)CC)C(=O)[O-]
Canonical_SMILES	BrCCO/N=C(c1csc(n1)N)/C(=O)/N=C/1CN2N(C1=O)[C@@H]([C@@H](C2)S(=O)(=O)CC)C(=O)O
InChI	1/C16H19BrN6O7S2/c1-2-32(28,29)10-6-22-5-8(14(25)23(22)12(10)15(26)27)19-13(24)11(21-30-4-3-17)9-7-31-16(18)20-9/h7,10,12H,2-6H2,1H3,(H2,18,20)(H,26,27)/p-1/fC16H18BrN6O7S2/h18H2/q-1
InChI_3D	1S/C16H19BrN6O7S2/c1-2-32(28,29)10-6-22-5-8(14(25)23(22)12(10)15(26)27)19-13(24)11(21-30-4-3-17)9-7-31-16(18)20-9/h7,10,12H,2-6H2,1H3,(H2,18,20)(H,26,27)/b19-8+,21-11+/t10-,12+/m1/s1
AuxInfo	1/1/N:13,15,16,14,11,10,1,12,2,5,7,4,9,6,8,3,32,21,22,17,18,20,19,25,23,24,28,26,27,29,30,31/E:(26,27)(28,29)/F:m/E:m/CRV:32.6/rA:50cCCCCCCCCCCCCCCCCNNNNNNOOOOOO-OSSBrHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s2;s4;s7;s5;;s6s11;;;s13;s14;s2d3;w7;s4s6;s10s11s19;s3;s9w12;d6;d8;d9;;;s8;s14s18;s1s3;s5s15d26d27;s16;s1;s4;s5;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;/rC:-7.0597,1.8986,0;-6.0664,1.7828,0;-6.388,3.3724,0;-.5952,-.8105,0;;-2.5043,-.7942,0;-5.5752,.9118,0;-1.3151,-2.4056,0;-4.5752,.9017,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;2.7994,2.4952,0;-6.1013,-1.6811,0;2.0529,1.8298,0;-6.61,-2.5421,0;-5.6511,2.694,0;-6.0838,.0508,0;-1.5501,-.4949,0;-1.54,.5051,0;-6.2735,4.3658,0;-4.0839,.0307,0;-2.8229,-1.7421,0;-2.3101,-2.5051,0;-4.0665,1.7626,0;.641,1.9109,0;1.9718,.4179,0;-.7314,-3.2176,0;-5.5926,-.8202,0;-7.2625,2.8781,0;1.3064,1.1644,0;-7.1187,-3.403,0;-7.3974,1.5299,0;-.1635,-1.0627,0;.3699,-.3364,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;2.4667,2.8685,0;3.1321,2.122,0;3.1726,2.8279,0;-6.5318,-1.4268,0;-5.6708,-1.9355,0;2.3856,1.4566,0;1.7202,2.2031,0;-7.0405,-2.2877,0;-6.1795,-2.7964,0;-6.675,4.6638,0;-5.8147,4.5646,0;
Duplicates	CHEMBL111577_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111577_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111577_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111577_t1.sdf