CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100823_m2_p7 (867)

Formula C₂₅H₂₆N₃O₃S

MW 448.56

InChIKey PCEGZCIJFQEUCW-HBCKMLRCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 3.032

PSA 141.71

MR 131.096

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.84428

PM7_Total_Energy_ev -5036.31353

PM7_Electronic_Energy_ev -44381.53621

PM7_Dipole_Debye 30.37506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.736

PM7_LUMO_Energy_ev -4.474

PM7_COSMO_Area_square_ang 460.54

PM7_COSMO_Volue_cubic_ang 539.12

PM7_Electron_Affinity_ev 4.474

PM7_Ionization_Energy_ev 10.736

PM7_Energy_Gap_ev 6.262

PM7_Global_Hardness_ev 3.131

PM7_Global_Softness_ev 0.31938677738741617

PM7_Chemical_Potential_ev -7.605

PM7_Electronigativity_ev 7.605

PM7_Back_Donation_Energy_ev -0.78275

PM7_Electrophilicity_ev 9.236030820824018

OPENEYE_Name [(1~{R})-2-[3-benzoyl-4-[[2-(o-tolyl)acetyl]amino]anilino]-2-oxo-1-(sulfanylmethyl)ethyl]ammonium

SMILES c1ccc(cc1)C(=O)c2cc(ccc2NC(=O)Cc3ccccc3C)NC(=O)C(CS)[NH3+]

Canonical_SMILES SC[C@@H](C(=O)Nc1ccc(c(c1)C(=O)c1ccccc1)NC(=O)Cc1ccccc1C)[NH3+]

InChI 1/C25H25N3O3S/c1-16-7-5-6-10-18(16)13-23(29)28-22-12-11-19(27-25(31)21(26)15-32)14-20(22)24(30)17-8-3-2-4-9-17/h2-12,14,21,32H,13,15,26H2,1H3,(H,27,31)(H,28,29)/p+1/fC25H26N3O3S/h26-28H/q+1

InChI_3D 1S/C25H25N3O3S/c1-16-7-5-6-10-18(16)13-23(29)28-22-12-11-19(27-25(31)21(26)15-32)14-20(22)24(30)17-8-3-2-4-9-17/h2-12,14,21,32H,13,15,26H2,1H3,(H,27,31)(H,28,29)/p+1/t21-/m0/s1

AuxInfo 1/1/N:22,1,2,3,4,5,8,6,7,9,10,11,23,12,24,15,13,16,17,14,25,18,20,19,21,26,27,28,30,29,31,32/E:(3,4)(8,9)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d10;;d6s7;s12;d8;d9s15;s10d12;s11d14;s13s14;;;s15;s16s20;;s21s24;s25;s17s21;s18s20;d19;d20;d21;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s28;s32;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.4657,8.7835,0;-3.4716,7.7835,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,9.2835,0;-2.6025,7.2783,0;2.607,5.2552,0;1.738,5.7604,0;1.7351,3.7552,0;0,2.0104,0;.866,4.2604,0;-1.7306,8.7783,0;-1.7276,7.7732,0;2.6011,4.2552,0;.8631,5.2655,0;0,3.7604,0;.0015,6.7681,0;3.4627,2.7527,0;-.8646,9.2783,0;-.8631,7.2706,0;3.8247,1.3856,0;4.3273,2.2501,0;4.8298,3.1147,0;3.4657,3.7527,0;-.0015,5.7681,0;-.866,4.2604,0;.869,7.2655,0;2.5952,2.2552,0;3.3222,.521,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.898,9.0348,0;-3.9057,7.5354,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5989,9.7835,0;-2.6055,6.7784,0;3.0411,5.5033,0;1.7409,6.2604,0;1.7343,3.2552,0;-.6146,8.8453,0;-1.1146,9.7113,0;-.4316,9.5283,0;-1.1144,6.8384,0;-.6118,7.7029,0;3.3925,1.6368,0;4.257,1.1343,0;4.7596,1.9988,0;5.2621,2.8634,0;4.3976,3.3659,0;3.8994,4.0014,0;-.4352,5.5194,0;2.8222,.5225,0;5.0811,3.5469,0;

Duplicates CHEMBL100823_m2_p7;CHEMBL1179805_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100823_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100823_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100823_m2_p7.sdf

Formula	C₂₅H₂₆N₃O₃S
MW	448.56
InChIKey	PCEGZCIJFQEUCW-HBCKMLRCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	3.032
PSA	141.71
MR	131.096
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.84428
PM7_Total_Energy_ev	-5036.31353
PM7_Electronic_Energy_ev	-44381.53621
PM7_Dipole_Debye	30.37506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.736
PM7_LUMO_Energy_ev	-4.474
PM7_COSMO_Area_square_ang	460.54
PM7_COSMO_Volue_cubic_ang	539.12
PM7_Electron_Affinity_ev	4.474
PM7_Ionization_Energy_ev	10.736
PM7_Energy_Gap_ev	6.262
PM7_Global_Hardness_ev	3.131
PM7_Global_Softness_ev	0.31938677738741617
PM7_Chemical_Potential_ev	-7.605
PM7_Electronigativity_ev	7.605
PM7_Back_Donation_Energy_ev	-0.78275
PM7_Electrophilicity_ev	9.236030820824018
OPENEYE_Name	[(1~{R})-2-[3-benzoyl-4-[[2-(o-tolyl)acetyl]amino]anilino]-2-oxo-1-(sulfanylmethyl)ethyl]ammonium
SMILES	c1ccc(cc1)C(=O)c2cc(ccc2NC(=O)Cc3ccccc3C)NC(=O)C(CS)[NH3+]
Canonical_SMILES	SC[C@@H](C(=O)Nc1ccc(c(c1)C(=O)c1ccccc1)NC(=O)Cc1ccccc1C)[NH3+]
InChI	1/C25H25N3O3S/c1-16-7-5-6-10-18(16)13-23(29)28-22-12-11-19(27-25(31)21(26)15-32)14-20(22)24(30)17-8-3-2-4-9-17/h2-12,14,21,32H,13,15,26H2,1H3,(H,27,31)(H,28,29)/p+1/fC25H26N3O3S/h26-28H/q+1
InChI_3D	1S/C25H25N3O3S/c1-16-7-5-6-10-18(16)13-23(29)28-22-12-11-19(27-25(31)21(26)15-32)14-20(22)24(30)17-8-3-2-4-9-17/h2-12,14,21,32H,13,15,26H2,1H3,(H,27,31)(H,28,29)/p+1/t21-/m0/s1
AuxInfo	1/1/N:22,1,2,3,4,5,8,6,7,9,10,11,23,12,24,15,13,16,17,14,25,18,20,19,21,26,27,28,30,29,31,32/E:(3,4)(8,9)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d10;;d6s7;s12;d8;d9s15;s10d12;s11d14;s13s14;;;s15;s16s20;;s21s24;s25;s17s21;s18s20;d19;d20;d21;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s28;s32;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.4657,8.7835,0;-3.4716,7.7835,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,9.2835,0;-2.6025,7.2783,0;2.607,5.2552,0;1.738,5.7604,0;1.7351,3.7552,0;0,2.0104,0;.866,4.2604,0;-1.7306,8.7783,0;-1.7276,7.7732,0;2.6011,4.2552,0;.8631,5.2655,0;0,3.7604,0;.0015,6.7681,0;3.4627,2.7527,0;-.8646,9.2783,0;-.8631,7.2706,0;3.8247,1.3856,0;4.3273,2.2501,0;4.8298,3.1147,0;3.4657,3.7527,0;-.0015,5.7681,0;-.866,4.2604,0;.869,7.2655,0;2.5952,2.2552,0;3.3222,.521,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.898,9.0348,0;-3.9057,7.5354,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5989,9.7835,0;-2.6055,6.7784,0;3.0411,5.5033,0;1.7409,6.2604,0;1.7343,3.2552,0;-.6146,8.8453,0;-1.1146,9.7113,0;-.4316,9.5283,0;-1.1144,6.8384,0;-.6118,7.7029,0;3.3925,1.6368,0;4.257,1.1343,0;4.7596,1.9988,0;5.2621,2.8634,0;4.3976,3.3659,0;3.8994,4.0014,0;-.4352,5.5194,0;2.8222,.5225,0;5.0811,3.5469,0;
Duplicates	CHEMBL100823_m2_p7;CHEMBL1179805_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100823_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100823_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100823_m2_p7.sdf