CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110589_s0_t1 (11449)

Formula C₂₁H₁₉N₆O₇S

MW 499.48

InChIKey QXWKQGCEZFHLDM-PIRYEZKNNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 13

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP 0.93

logP 0.386

PSA 205.32

MR 130.154

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.98844

PM7_Total_Energy_ev -6194.98727

PM7_Electronic_Energy_ev -55806.99876

PM7_Dipole_Debye 10.573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.713

PM7_LUMO_Energy_ev 1.499

PM7_COSMO_Area_square_ang 435.18

PM7_COSMO_Volue_cubic_ang 541.59

PM7_Electron_Affinity_ev -1.499

PM7_Ionization_Energy_ev 5.713

PM7_Energy_Gap_ev 7.212

PM7_Global_Hardness_ev 3.606

PM7_Global_Softness_ev 0.2773155851358846

PM7_Chemical_Potential_ev -2.107

PM7_Electronigativity_ev 2.107

PM7_Back_Donation_Energy_ev -0.9015

PM7_Electrophilicity_ev 0.615564198557959

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

SMILES c1ccc(cc1)COC(=O)C2C(N3C(=O)C(=NC(=O)C(=NOC)c4csc(n4)N)CN3C2)C(=O)[O-]

Canonical_SMILES CO/N=C(/c1csc(n1)N)C(=O)/N=C/1CN2N(C1=O)[C@@H]([C@@H](C2)C(=O)OCc1ccccc1)C(=O)O

InChI 1/C21H20N6O7S/c1-33-25-15(14-10-35-21(22)24-14)17(28)23-13-8-26-7-12(16(19(30)31)27(26)18(13)29)20(32)34-9-11-5-3-2-4-6-11/h2-6,10,12,16H,7-9H2,1H3,(H2,22,24)(H,30,31)/p-1/fC21H19N6O7S/h22H2/q-1

InChI_3D 1S/C21H20N6O7S/c1-33-25-15(14-10-35-21(22)24-14)17(28)23-13-8-26-7-12(16(19(30)31)27(26)18(13)29)20(32)34-9-11-5-3-2-4-6-11/h2-6,10,12,16H,7-9H2,1H3,(H2,22,24)(H,30,31)/b23-13+,25-15-/t12-,16+/m1/s1

AuxInfo 1/1/N:20,1,2,3,4,5,17,18,21,6,7,10,19,8,13,11,16,12,15,14,9,26,27,22,23,25,24,31,28,30,32,29,34,33,35/E:(3,4)(5,6)(30,31)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOO-OOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;;s10;;s8;s10;s11;s13;s10;;s12s18;;s7;s8d9;w13;s11s12;s17s18s24;s9;s16w19;d12;d14;d15;d16;s15;s14s21;s20s23;s6s9;s1;s2;s3;s4;s5;s6;s10;s11;s17;s17;s18;s18;s20;s20;s20;s21;s21;s26;s26;/rC:4.0971,4.8121,0;4.303,3.8335,0;3.1485,5.1286,0;3.5526,3.1646,0;2.3981,4.4598,0;-7.0597,1.8986,0;2.5964,3.4744,0;-6.0664,1.7828,0;-6.388,3.3724,0;;-.5952,-.8105,0;-2.5043,-.7942,0;-5.5752,.9118,0;1.3064,1.1644,0;.9159,-1.6932,0;-4.5752,.9017,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;-6.1013,-1.6811,0;1.8499,2.809,0;-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;2.2559,.8506,0;.9108,-2.6932,0;-4.0665,1.7626,0;1.7844,-1.1976,0;1.1034,2.1436,0;-5.5926,-.8202,0;-7.2625,2.8781,0;4.4704,5.1448,0;4.7779,3.6773,0;3.0477,5.6184,0;3.6555,2.6753,0;1.9238,4.6181,0;-7.3974,1.5299,0;.3699,-.3364,0;-.8009,-1.2662,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-5.6708,-1.9355,0;-6.5318,-1.4268,0;-6.3556,-2.1116,0;2.1826,2.4358,0;1.5172,3.1823,0;-6.675,4.6638,0;-5.8147,4.5646,0;

Duplicates CHEMBL110589_s0_t1;CHEMBL264493_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110589_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110589_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110589_s0_t1.sdf

Formula	C₂₁H₁₉N₆O₇S
MW	499.48
InChIKey	QXWKQGCEZFHLDM-PIRYEZKNNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	13
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	0.93
logP	0.386
PSA	205.32
MR	130.154
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.98844
PM7_Total_Energy_ev	-6194.98727
PM7_Electronic_Energy_ev	-55806.99876
PM7_Dipole_Debye	10.573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.713
PM7_LUMO_Energy_ev	1.499
PM7_COSMO_Area_square_ang	435.18
PM7_COSMO_Volue_cubic_ang	541.59
PM7_Electron_Affinity_ev	-1.499
PM7_Ionization_Energy_ev	5.713
PM7_Energy_Gap_ev	7.212
PM7_Global_Hardness_ev	3.606
PM7_Global_Softness_ev	0.2773155851358846
PM7_Chemical_Potential_ev	-2.107
PM7_Electronigativity_ev	2.107
PM7_Back_Donation_Energy_ev	-0.9015
PM7_Electrophilicity_ev	0.615564198557959
OPENEYE_Name	(2~{R},3~{S},6~{E},8~{R})-6-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-2-benzyloxycarbonyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate
SMILES	c1ccc(cc1)COC(=O)C2C(N3C(=O)C(=NC(=O)C(=NOC)c4csc(n4)N)CN3C2)C(=O)[O-]
Canonical_SMILES	CO/N=C(/c1csc(n1)N)C(=O)/N=C/1CN2N(C1=O)[C@@H]([C@@H](C2)C(=O)OCc1ccccc1)C(=O)O
InChI	1/C21H20N6O7S/c1-33-25-15(14-10-35-21(22)24-14)17(28)23-13-8-26-7-12(16(19(30)31)27(26)18(13)29)20(32)34-9-11-5-3-2-4-6-11/h2-6,10,12,16H,7-9H2,1H3,(H2,22,24)(H,30,31)/p-1/fC21H19N6O7S/h22H2/q-1
InChI_3D	1S/C21H20N6O7S/c1-33-25-15(14-10-35-21(22)24-14)17(28)23-13-8-26-7-12(16(19(30)31)27(26)18(13)29)20(32)34-9-11-5-3-2-4-6-11/h2-6,10,12,16H,7-9H2,1H3,(H2,22,24)(H,30,31)/b23-13+,25-15-/t12-,16+/m1/s1
AuxInfo	1/1/N:20,1,2,3,4,5,17,18,21,6,7,10,19,8,13,11,16,12,15,14,9,26,27,22,23,25,24,31,28,30,32,29,34,33,35/E:(3,4)(5,6)(30,31)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOO-OOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;;s10;;s8;s10;s11;s13;s10;;s12s18;;s7;s8d9;w13;s11s12;s17s18s24;s9;s16w19;d12;d14;d15;d16;s15;s14s21;s20s23;s6s9;s1;s2;s3;s4;s5;s6;s10;s11;s17;s17;s18;s18;s20;s20;s20;s21;s21;s26;s26;/rC:4.0971,4.8121,0;4.303,3.8335,0;3.1485,5.1286,0;3.5526,3.1646,0;2.3981,4.4598,0;-7.0597,1.8986,0;2.5964,3.4744,0;-6.0664,1.7828,0;-6.388,3.3724,0;;-.5952,-.8105,0;-2.5043,-.7942,0;-5.5752,.9118,0;1.3064,1.1644,0;.9159,-1.6932,0;-4.5752,.9017,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;-6.1013,-1.6811,0;1.8499,2.809,0;-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;2.2559,.8506,0;.9108,-2.6932,0;-4.0665,1.7626,0;1.7844,-1.1976,0;1.1034,2.1436,0;-5.5926,-.8202,0;-7.2625,2.8781,0;4.4704,5.1448,0;4.7779,3.6773,0;3.0477,5.6184,0;3.6555,2.6753,0;1.9238,4.6181,0;-7.3974,1.5299,0;.3699,-.3364,0;-.8009,-1.2662,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-5.6708,-1.9355,0;-6.5318,-1.4268,0;-6.3556,-2.1116,0;2.1826,2.4358,0;1.5172,3.1823,0;-6.675,4.6638,0;-5.8147,4.5646,0;
Duplicates	CHEMBL110589_s0_t1;CHEMBL264493_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110589_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110589_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110589_s0_t1.sdf