CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195498_p7 (2538223)

Formula C₂₄H₂₈N₄O₆S

MW 500.57

InChIKey IMDHVUCQJMQPDI-KFFIMNMHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.29

logP 2.3426

PSA 171.7

MR 133.138

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.6441

PM7_Total_Energy_ev -6016.94078

PM7_Electronic_Energy_ev -51259.05088

PM7_Dipole_Debye 14.55673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.135

PM7_LUMO_Energy_ev -1.604

PM7_COSMO_Area_square_ang 507.17

PM7_COSMO_Volue_cubic_ang 580.3

PM7_Electron_Affinity_ev 1.604

PM7_Ionization_Energy_ev 9.135

PM7_Energy_Gap_ev 7.531

PM7_Global_Hardness_ev 3.7655

PM7_Global_Softness_ev 0.2655689815429558

PM7_Chemical_Potential_ev -5.3695

PM7_Electronigativity_ev 5.3695

PM7_Back_Donation_Energy_ev -0.941375

PM7_Electrophilicity_ev 3.8283800624087108

OPENEYE_Name (2~{S},3~{S})-2-[[2-[2-[2-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]acetyl]hydrazino]-2-oxo-ethyl]ammonio]-3-methyl-pentanoate

SMILES c1ccc2c(c1)nc(s2)c3ccc(c(c3)OC)OCC(=O)NNC(=O)C[NH2+]C(C(=O)[O-])C(C)CC

Canonical_SMILES COc1cc(ccc1OCC(=O)NNC(=O)C[NH2+][C@@H]([C@H](CC)C)C(=O)O)c1nc2c(s1)cccc2

InChI 1/C24H28N4O6S/c1-4-14(2)22(24(31)32)25-12-20(29)27-28-21(30)13-34-17-10-9-15(11-18(17)33-3)23-26-16-7-5-6-8-19(16)35-23/h5-11,14,22,25H,4,12-13H2,1-3H3,(H,27,29)(H,28,30)(H,31,32)/f/h25,27-28H

InChI_3D 1S/C24H28N4O6S/c1-4-14(2)22(24(31)32)25-12-20(29)27-28-21(30)13-34-17-10-9-15(11-18(17)33-3)23-26-16-7-5-6-8-19(16)35-23/h5-11,14,22,25H,4,12-13H2,1-3H3,(H,27,29)(H,28,30)(H,31,32)/p+1/t14-,22-/m0/s1

AuxInfo 1/1/N:17,18,19,22,1,2,4,6,3,5,7,20,21,24,8,9,10,11,12,14,15,23,13,16,28,25,26,27,29,30,31,32,33,34,35/E:(31,32)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;d4;s5;s7d10;d6s9;s8;;;;;;;s14;s15;s17;s16;s18s22s23;s9d13;s14;s15s26;s20s23;d14;d15;d16;s16;s11s19;s10s21;s12s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;s28;s28;/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;9.2755,3.9798,0;8.2832,2.2433,0;9.8956,7.0807,0;12.2523,9.1893,0;12.1283,6.9567,0;7.6721,-1.8845,0;9.7716,4.848,0;7.7871,1.3751,0;11.7561,8.321,0;10.7639,6.5845,0;11.26,7.4528,0;2.6938,-.3125,0;8.2755,3.9753,0;7.7794,3.1071,0;10.2677,5.7163,0;9.7793,3.116,0;9.2832,2.2478,0;9.8912,8.0807,0;9.0318,6.5768,0;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;12.6864,8.9412,0;11.8182,9.4373,0;12.5003,9.6234,0;11.8802,6.5225,0;12.3763,7.3908,0;12.5624,6.7086,0;7.6714,-1.3845,0;7.6729,-2.3845,0;8.1721,-1.8838,0;10.2057,4.6,0;9.3375,5.0961,0;8.2212,1.127,0;7.353,1.6231,0;11.322,8.5691,0;12.1903,8.073,0;11.198,6.3365,0;10.8259,7.7009,0;8.0236,4.4072,0;7.2794,3.1049,0;10.7019,5.4682,0;9.8336,5.9644,0;

Duplicates CHEMBL5195498_p7;CHEMBL5206046_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195498_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195498_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195498_p7.sdf

Formula	C₂₄H₂₈N₄O₆S
MW	500.57
InChIKey	IMDHVUCQJMQPDI-KFFIMNMHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.29
logP	2.3426
PSA	171.7
MR	133.138
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.6441
PM7_Total_Energy_ev	-6016.94078
PM7_Electronic_Energy_ev	-51259.05088
PM7_Dipole_Debye	14.55673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.135
PM7_LUMO_Energy_ev	-1.604
PM7_COSMO_Area_square_ang	507.17
PM7_COSMO_Volue_cubic_ang	580.3
PM7_Electron_Affinity_ev	1.604
PM7_Ionization_Energy_ev	9.135
PM7_Energy_Gap_ev	7.531
PM7_Global_Hardness_ev	3.7655
PM7_Global_Softness_ev	0.2655689815429558
PM7_Chemical_Potential_ev	-5.3695
PM7_Electronigativity_ev	5.3695
PM7_Back_Donation_Energy_ev	-0.941375
PM7_Electrophilicity_ev	3.8283800624087108
OPENEYE_Name	(2~{S},3~{S})-2-[[2-[2-[2-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]acetyl]hydrazino]-2-oxo-ethyl]ammonio]-3-methyl-pentanoate
SMILES	c1ccc2c(c1)nc(s2)c3ccc(c(c3)OC)OCC(=O)NNC(=O)C[NH2+]C(C(=O)[O-])C(C)CC
Canonical_SMILES	COc1cc(ccc1OCC(=O)NNC(=O)C[NH2+][C@@H]([C@H](CC)C)C(=O)O)c1nc2c(s1)cccc2
InChI	1/C24H28N4O6S/c1-4-14(2)22(24(31)32)25-12-20(29)27-28-21(30)13-34-17-10-9-15(11-18(17)33-3)23-26-16-7-5-6-8-19(16)35-23/h5-11,14,22,25H,4,12-13H2,1-3H3,(H,27,29)(H,28,30)(H,31,32)/f/h25,27-28H
InChI_3D	1S/C24H28N4O6S/c1-4-14(2)22(24(31)32)25-12-20(29)27-28-21(30)13-34-17-10-9-15(11-18(17)33-3)23-26-16-7-5-6-8-19(16)35-23/h5-11,14,22,25H,4,12-13H2,1-3H3,(H,27,29)(H,28,30)(H,31,32)/p+1/t14-,22-/m0/s1
AuxInfo	1/1/N:17,18,19,22,1,2,4,6,3,5,7,20,21,24,8,9,10,11,12,14,15,23,13,16,28,25,26,27,29,30,31,32,33,34,35/E:(31,32)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;d4;s5;s7d10;d6s9;s8;;;;;;;s14;s15;s17;s16;s18s22s23;s9d13;s14;s15s26;s20s23;d14;d15;d16;s16;s11s19;s10s21;s12s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;s28;s28;/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;9.2755,3.9798,0;8.2832,2.2433,0;9.8956,7.0807,0;12.2523,9.1893,0;12.1283,6.9567,0;7.6721,-1.8845,0;9.7716,4.848,0;7.7871,1.3751,0;11.7561,8.321,0;10.7639,6.5845,0;11.26,7.4528,0;2.6938,-.3125,0;8.2755,3.9753,0;7.7794,3.1071,0;10.2677,5.7163,0;9.7793,3.116,0;9.2832,2.2478,0;9.8912,8.0807,0;9.0318,6.5768,0;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;12.6864,8.9412,0;11.8182,9.4373,0;12.5003,9.6234,0;11.8802,6.5225,0;12.3763,7.3908,0;12.5624,6.7086,0;7.6714,-1.3845,0;7.6729,-2.3845,0;8.1721,-1.8838,0;10.2057,4.6,0;9.3375,5.0961,0;8.2212,1.127,0;7.353,1.6231,0;11.322,8.5691,0;12.1903,8.073,0;11.198,6.3365,0;10.8259,7.7009,0;8.0236,4.4072,0;7.2794,3.1049,0;10.7019,5.4682,0;9.8336,5.9644,0;
Duplicates	CHEMBL5195498_p7;CHEMBL5206046_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195498_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195498_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195498_p7.sdf