CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195498_p0 (2538222)

Formula C₂₄H₂₈N₄O₆S

MW 500.57

InChIKey IMDHVUCQJMQPDI-DRVCWQMLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 65

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 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.58

logP 3.7597

PSA 167.12

MR 131.88

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.23454

PM7_Total_Energy_ev -6017.69904

PM7_Electronic_Energy_ev -51374.78316

PM7_Dipole_Debye 2.09314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -1.387

PM7_COSMO_Area_square_ang 509.16

PM7_COSMO_Volue_cubic_ang 582.94

PM7_Electron_Affinity_ev 1.387

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -5.1665

PM7_Electronigativity_ev 5.1665

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 3.5312504630242096

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

SMILES c1ccc2c(c1)nc(s2)c3ccc(c(c3)OC)OCC(=O)NNC(=O)CNC(C(=O)O)C(C)CC

Canonical_SMILES CC[C@@H]([C@@H](C(=O)O)NCC(=O)NNC(=O)COc1ccc(cc1OC)c1nc2c(s1)cccc2)C

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/h27-28,31H

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)/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:17,18,19,22,1,2,4,6,3,5,7,20,21,24,8,9,10,11,12,14,15,23,13,16,28,25,26,27,29,30,32,31,33,34,35/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;7.7716,4.8391,0;8.2832,2.2433,0;9.1238,7.9433,0;5.6687,5.9278,0;6.8924,7.7993,0;7.6721,-1.8845,0;8.2678,5.7074,0;7.7871,1.3751,0;6.5325,6.4317,0;8.26,7.4394,0;7.3963,6.9355,0;2.6938,-.3125,0;8.2755,3.9753,0;7.7794,3.1071,0;8.7639,6.5756,0;6.7716,4.8347,0;9.2832,2.2478,0;9.9921,7.4471,0;9.1194,8.9433,0;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;5.4168,6.3597,0;5.9206,5.4959,0;5.2368,5.6759,0;7.3243,8.0513,0;6.6405,8.2312,0;6.4605,7.5474,0;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;6.7844,5.9998,0;6.2805,6.8636,0;8.0081,7.8713,0;7.6482,6.5037,0;8.7755,3.9776,0;7.2794,3.1049,0;9.2639,6.5778,0;9.5513,9.1952,0;

Duplicates CHEMBL5195498_p0;CHEMBL5206046_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195498_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195498_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195498_p0.sdf

Formula	C₂₄H₂₈N₄O₆S
MW	500.57
InChIKey	IMDHVUCQJMQPDI-DRVCWQMLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	65
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	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.58
logP	3.7597
PSA	167.12
MR	131.88
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.23454
PM7_Total_Energy_ev	-6017.69904
PM7_Electronic_Energy_ev	-51374.78316
PM7_Dipole_Debye	2.09314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-1.387
PM7_COSMO_Area_square_ang	509.16
PM7_COSMO_Volue_cubic_ang	582.94
PM7_Electron_Affinity_ev	1.387
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-5.1665
PM7_Electronigativity_ev	5.1665
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	3.5312504630242096
OPENEYE_Name	(2~{S},3~{S})-2-[[2-[2-[2-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]acetyl]hydrazino]-2-oxo-ethyl]amino]-3-methyl-pentanoic acid
SMILES	c1ccc2c(c1)nc(s2)c3ccc(c(c3)OC)OCC(=O)NNC(=O)CNC(C(=O)O)C(C)CC
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)O)NCC(=O)NNC(=O)COc1ccc(cc1OC)c1nc2c(s1)cccc2)C
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/h27-28,31H
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)/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:17,18,19,22,1,2,4,6,3,5,7,20,21,24,8,9,10,11,12,14,15,23,13,16,28,25,26,27,29,30,32,31,33,34,35/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;7.7716,4.8391,0;8.2832,2.2433,0;9.1238,7.9433,0;5.6687,5.9278,0;6.8924,7.7993,0;7.6721,-1.8845,0;8.2678,5.7074,0;7.7871,1.3751,0;6.5325,6.4317,0;8.26,7.4394,0;7.3963,6.9355,0;2.6938,-.3125,0;8.2755,3.9753,0;7.7794,3.1071,0;8.7639,6.5756,0;6.7716,4.8347,0;9.2832,2.2478,0;9.9921,7.4471,0;9.1194,8.9433,0;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;5.4168,6.3597,0;5.9206,5.4959,0;5.2368,5.6759,0;7.3243,8.0513,0;6.6405,8.2312,0;6.4605,7.5474,0;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;6.7844,5.9998,0;6.2805,6.8636,0;8.0081,7.8713,0;7.6482,6.5037,0;8.7755,3.9776,0;7.2794,3.1049,0;9.2639,6.5778,0;9.5513,9.1952,0;
Duplicates	CHEMBL5195498_p0;CHEMBL5206046_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195498_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195498_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195498_p0.sdf