CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100823_m2_p0 (866)

Formula C₂₅H₂₅N₃O₃S

MW 447.55

InChIKey PCEGZCIJFQEUCW-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 4.4491

PSA 140.09

MR 129.838

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.3688

PM7_Total_Energy_ev -5029.53648

PM7_Electronic_Energy_ev -43858.00361

PM7_Dipole_Debye 5.47282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.483

PM7_LUMO_Energy_ev -0.93

PM7_COSMO_Area_square_ang 461.57

PM7_COSMO_Volue_cubic_ang 540.12

PM7_Electron_Affinity_ev 0.93

PM7_Ionization_Energy_ev 8.483

PM7_Energy_Gap_ev 7.553

PM7_Global_Hardness_ev 3.7765

PM7_Global_Softness_ev 0.26479544551833706

PM7_Chemical_Potential_ev -4.7065

PM7_Electronigativity_ev 4.7065

PM7_Back_Donation_Energy_ev -0.944125

PM7_Electrophilicity_ev 2.932760790414405

OPENEYE_Name (2~{R})-2-amino-~{N}-[3-benzoyl-4-[[2-(o-tolyl)acetyl]amino]phenyl]-3-sulfanyl-propanamide

SMILES c1ccc(cc1)C(=O)c2cc(ccc2NC(=O)Cc3ccccc3C)NC(=O)C(CS)N

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

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)/f/h27-28H

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)/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:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.4657,8.0335,0;-3.4716,7.0335,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,8.5335,0;-2.6025,6.5283,0;2.607,4.5052,0;1.738,5.0104,0;1.7351,3.0052,0;0,2.0104,0;.866,3.5104,0;-1.7306,8.0283,0;-1.7276,7.0232,0;2.6011,3.5052,0;.8631,4.5155,0;0,3.0104,0;.0015,6.0181,0;3.4627,2.0027,0;-.8646,8.5283,0;-.8631,6.5206,0;5.1918,.9976,0;4.3273,1.5001,0;3.8247,.6356,0;3.4657,3.0027,0;-.0015,5.0181,0;-.866,3.5104,0;.869,6.5155,0;2.5952,1.5052,0;6.0564,.495,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.898,8.2848,0;-3.9057,6.7854,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5989,9.0335,0;-2.6055,6.0284,0;3.0411,4.7533,0;1.7409,5.5104,0;1.7343,2.5052,0;-.6146,8.0953,0;-1.1146,8.9613,0;-.4316,8.7783,0;-1.1144,6.0884,0;-.6118,6.9529,0;4.9406,.5653,0;5.4431,1.4298,0;4.5786,1.9324,0;3.3247,.637,0;4.0735,.2018,0;3.8994,3.2514,0;-.4352,4.7694,0;6.0549,-.005,0;

Duplicates CHEMBL100823_m2_p0;CHEMBL1179805_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100823_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100823_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100823_m2_p0.sdf

Formula	C₂₅H₂₅N₃O₃S
MW	447.55
InChIKey	PCEGZCIJFQEUCW-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	4.4491
PSA	140.09
MR	129.838
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.3688
PM7_Total_Energy_ev	-5029.53648
PM7_Electronic_Energy_ev	-43858.00361
PM7_Dipole_Debye	5.47282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.483
PM7_LUMO_Energy_ev	-0.93
PM7_COSMO_Area_square_ang	461.57
PM7_COSMO_Volue_cubic_ang	540.12
PM7_Electron_Affinity_ev	0.93
PM7_Ionization_Energy_ev	8.483
PM7_Energy_Gap_ev	7.553
PM7_Global_Hardness_ev	3.7765
PM7_Global_Softness_ev	0.26479544551833706
PM7_Chemical_Potential_ev	-4.7065
PM7_Electronigativity_ev	4.7065
PM7_Back_Donation_Energy_ev	-0.944125
PM7_Electrophilicity_ev	2.932760790414405
OPENEYE_Name	(2~{R})-2-amino-~{N}-[3-benzoyl-4-[[2-(o-tolyl)acetyl]amino]phenyl]-3-sulfanyl-propanamide
SMILES	c1ccc(cc1)C(=O)c2cc(ccc2NC(=O)Cc3ccccc3C)NC(=O)C(CS)N
Canonical_SMILES	SC[C@@H](C(=O)Nc1ccc(c(c1)C(=O)c1ccccc1)NC(=O)Cc1ccccc1C)N
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)/f/h27-28H
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)/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:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.4657,8.0335,0;-3.4716,7.0335,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,8.5335,0;-2.6025,6.5283,0;2.607,4.5052,0;1.738,5.0104,0;1.7351,3.0052,0;0,2.0104,0;.866,3.5104,0;-1.7306,8.0283,0;-1.7276,7.0232,0;2.6011,3.5052,0;.8631,4.5155,0;0,3.0104,0;.0015,6.0181,0;3.4627,2.0027,0;-.8646,8.5283,0;-.8631,6.5206,0;5.1918,.9976,0;4.3273,1.5001,0;3.8247,.6356,0;3.4657,3.0027,0;-.0015,5.0181,0;-.866,3.5104,0;.869,6.5155,0;2.5952,1.5052,0;6.0564,.495,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.898,8.2848,0;-3.9057,6.7854,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5989,9.0335,0;-2.6055,6.0284,0;3.0411,4.7533,0;1.7409,5.5104,0;1.7343,2.5052,0;-.6146,8.0953,0;-1.1146,8.9613,0;-.4316,8.7783,0;-1.1144,6.0884,0;-.6118,6.9529,0;4.9406,.5653,0;5.4431,1.4298,0;4.5786,1.9324,0;3.3247,.637,0;4.0735,.2018,0;3.8994,3.2514,0;-.4352,4.7694,0;6.0549,-.005,0;
Duplicates	CHEMBL100823_m2_p0;CHEMBL1179805_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100823_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100823_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100823_m2_p0.sdf