CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192184_p7 (2534551)

Formula C₂₃H₂₄N₄O₆S

MW 484.53

InChIKey GWBIYMZKDFZCPB-PLJOYGPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 2.981

PSA 159.53

MR 129.931

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.47182

PM7_Total_Energy_ev -5839.60663

PM7_Electronic_Energy_ev -48972.87709

PM7_Dipole_Debye 14.28688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.22

PM7_LUMO_Energy_ev -1.572

PM7_COSMO_Area_square_ang 475.2

PM7_COSMO_Volue_cubic_ang 547.57

PM7_Electron_Affinity_ev 1.572

PM7_Ionization_Energy_ev 9.22

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -5.396

PM7_Electronigativity_ev 5.396

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 3.8071150627615062

OPENEYE_Name (1~{S},2~{S})-1-[2-[2-[2-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]acetyl]hydrazino]-2-oxo-ethyl]pyrrolidin-1-ium-2-carboxylate

SMILES c1ccc2c(c1)nc(s2)c3ccc(c(c3)OC)OCC(=O)NNC(=O)C[NH+]4CCCC4C(=O)[O-]

Canonical_SMILES COc1cc(ccc1OCC(=O)NNC(=O)C[N@@H+]1CCC[C@H]1C(=O)O)c1nc2c(s1)cccc2

InChI 1/C23H24N4O6S/c1-32-18-11-14(22-24-15-5-2-3-7-19(15)34-22)8-9-17(18)33-13-21(29)26-25-20(28)12-27-10-4-6-16(27)23(30)31/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,25,28)(H,26,29)(H,30,31)/f/h25-27H

InChI_3D 1S/C23H24N4O6S/c1-32-18-11-14(22-24-15-5-2-3-7-19(15)34-22)8-9-17(18)33-13-21(29)26-25-20(28)12-27-10-4-6-16(27)23(30)31/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,25,28)(H,26,29)(H,30,31)/p+1/t16-/m0/s1

AuxInfo 1/1/N:21,1,2,17,4,18,6,3,5,19,7,22,23,8,9,20,10,11,12,15,16,13,14,24,26,27,25,29,30,28,31,32,33,34/E:(30,31)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOO-OOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;d4;s5;s7d10;d6s9;s8;;;;;s17;s17;s14s18;;s15;s16;s9d13;s19s20s22;s15;s16s26;d14;d15;d16;s14;s11s21;s10s23;s12s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s26;s27;s25;/rC:;0,1.0058,0;4.787,1.3677,0;.868,-.4978,0;5.787,1.3721,0;.868,1.5138,0;4.7897,-.3674,0;4.2858,.5024,0;1.736,-.0012,0;6.291,.5024,0;5.7948,-.3718,0;1.736,1.0058,0;3.2858,.5023,0;7.7324,8.5446,0;7.7716,4.8391,0;8.2832,2.2433,0;10.7578,7.2309,0;10.4462,8.1827,0;9.9487,6.6434,0;9.4446,8.1828,0;7.6721,-1.8845,0;8.2678,5.7074,0;7.7871,1.3751,0;2.6938,-.3125,0;9.136,7.2268,0;8.2755,3.9753,0;7.7794,3.1071,0;7.4222,9.4952,0;6.7716,4.8347,0;9.2832,2.2478,0;7.0642,7.8006,0;6.6721,-1.886,0;7.2909,.5068,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5364,1.8003,0;.8677,-.9978,0;6.0358,1.8059,0;.868,2.0138,0;4.5391,-.8001,0;11.2143,7.4349,0;11.0081,6.798,0;10.3936,8.6799,0;10.9351,8.2874,0;10.2839,6.2724,0;9.6155,6.2706,0;9.4966,8.6801,0;7.6714,-1.3845,0;7.6729,-2.3845,0;8.1721,-1.8838,0;7.8336,5.9554,0;8.7019,5.4593,0;8.2212,1.127,0;7.353,1.6231,0;8.7755,3.9776,0;7.2794,3.1049,0;8.6786,7.4287,0;

Duplicates CHEMBL5192184_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192184_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192184_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192184_p7.sdf

Formula	C₂₃H₂₄N₄O₆S
MW	484.53
InChIKey	GWBIYMZKDFZCPB-PLJOYGPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	2.981
PSA	159.53
MR	129.931
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.47182
PM7_Total_Energy_ev	-5839.60663
PM7_Electronic_Energy_ev	-48972.87709
PM7_Dipole_Debye	14.28688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.22
PM7_LUMO_Energy_ev	-1.572
PM7_COSMO_Area_square_ang	475.2
PM7_COSMO_Volue_cubic_ang	547.57
PM7_Electron_Affinity_ev	1.572
PM7_Ionization_Energy_ev	9.22
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-5.396
PM7_Electronigativity_ev	5.396
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	3.8071150627615062
OPENEYE_Name	(1~{S},2~{S})-1-[2-[2-[2-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]acetyl]hydrazino]-2-oxo-ethyl]pyrrolidin-1-ium-2-carboxylate
SMILES	c1ccc2c(c1)nc(s2)c3ccc(c(c3)OC)OCC(=O)NNC(=O)C[NH+]4CCCC4C(=O)[O-]
Canonical_SMILES	COc1cc(ccc1OCC(=O)NNC(=O)C[N@@H+]1CCC[C@H]1C(=O)O)c1nc2c(s1)cccc2
InChI	1/C23H24N4O6S/c1-32-18-11-14(22-24-15-5-2-3-7-19(15)34-22)8-9-17(18)33-13-21(29)26-25-20(28)12-27-10-4-6-16(27)23(30)31/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,25,28)(H,26,29)(H,30,31)/f/h25-27H
InChI_3D	1S/C23H24N4O6S/c1-32-18-11-14(22-24-15-5-2-3-7-19(15)34-22)8-9-17(18)33-13-21(29)26-25-20(28)12-27-10-4-6-16(27)23(30)31/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,25,28)(H,26,29)(H,30,31)/p+1/t16-/m0/s1
AuxInfo	1/1/N:21,1,2,17,4,18,6,3,5,19,7,22,23,8,9,20,10,11,12,15,16,13,14,24,26,27,25,29,30,28,31,32,33,34/E:(30,31)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOO-OOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;d4;s5;s7d10;d6s9;s8;;;;;s17;s17;s14s18;;s15;s16;s9d13;s19s20s22;s15;s16s26;d14;d15;d16;s14;s11s21;s10s23;s12s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s26;s27;s25;/rC:;0,1.0058,0;4.787,1.3677,0;.868,-.4978,0;5.787,1.3721,0;.868,1.5138,0;4.7897,-.3674,0;4.2858,.5024,0;1.736,-.0012,0;6.291,.5024,0;5.7948,-.3718,0;1.736,1.0058,0;3.2858,.5023,0;7.7324,8.5446,0;7.7716,4.8391,0;8.2832,2.2433,0;10.7578,7.2309,0;10.4462,8.1827,0;9.9487,6.6434,0;9.4446,8.1828,0;7.6721,-1.8845,0;8.2678,5.7074,0;7.7871,1.3751,0;2.6938,-.3125,0;9.136,7.2268,0;8.2755,3.9753,0;7.7794,3.1071,0;7.4222,9.4952,0;6.7716,4.8347,0;9.2832,2.2478,0;7.0642,7.8006,0;6.6721,-1.886,0;7.2909,.5068,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5364,1.8003,0;.8677,-.9978,0;6.0358,1.8059,0;.868,2.0138,0;4.5391,-.8001,0;11.2143,7.4349,0;11.0081,6.798,0;10.3936,8.6799,0;10.9351,8.2874,0;10.2839,6.2724,0;9.6155,6.2706,0;9.4966,8.6801,0;7.6714,-1.3845,0;7.6729,-2.3845,0;8.1721,-1.8838,0;7.8336,5.9554,0;8.7019,5.4593,0;8.2212,1.127,0;7.353,1.6231,0;8.7755,3.9776,0;7.2794,3.1049,0;8.6786,7.4287,0;
Duplicates	CHEMBL5192184_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192184_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192184_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192184_p7.sdf