CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102202_m2_p0 (2362)

Formula C₂₅H₂₅N₃O₃S

MW 447.55

InChIKey VOGFUJITTYTSEN-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 -52.75501

PM7_Total_Energy_ev -5029.61475

PM7_Electronic_Energy_ev -44357.75371

PM7_Dipole_Debye 5.15112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.446

PM7_LUMO_Energy_ev -0.868

PM7_COSMO_Area_square_ang 457.18

PM7_COSMO_Volue_cubic_ang 541.15

PM7_Electron_Affinity_ev 0.868

PM7_Ionization_Energy_ev 8.446

PM7_Energy_Gap_ev 7.578

PM7_Global_Hardness_ev 3.789

PM7_Global_Softness_ev 0.26392187912377935

PM7_Chemical_Potential_ev -4.657

PM7_Electronigativity_ev 4.657

PM7_Back_Donation_Energy_ev -0.94725

PM7_Electrophilicity_ev 2.8619225389284773

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

SMILES c1ccc(cc1)C(=O)c2cc(ccc2NC(=O)Cc3cccc(c3)C)NC(=O)C(CS)N

Canonical_SMILES SC[C@@H](C(=O)Nc1ccc(c(c1)C(=O)c1ccccc1)NC(=O)Cc1cccc(c1)C)N

InChI 1/C25H25N3O3S/c1-16-6-5-7-17(12-16)13-23(29)28-22-11-10-19(27-25(31)21(26)15-32)14-20(22)24(30)18-8-3-2-4-9-18/h2-12,14,21,32H,13,15,26H2,1H3,(H,27,31)(H,28,29)/f/h27-28H

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

AuxInfo 1/1/N:22,1,2,3,4,7,8,5,6,9,10,12,23,11,24,15,16,13,17,14,25,18,20,19,21,26,27,28,30,29,31,32/E:(3,4)(8,9)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d9;;;d5s6;s11;s7d12;d8s12;s9d11;s10d14;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;2.5996,9.2835,0;-.8675,1.5027,0;.8675,1.5027,0;3.4657,8.7835,0;1.7306,8.7783,0;-2.607,5.2552,0;-1.738,5.7604,0;-1.7351,3.7552,0;2.6025,7.2783,0;0,2.0104,0;-.866,4.2604,0;3.4716,7.7835,0;1.7276,7.7732,0;-2.6011,4.2552,0;-.8631,5.2655,0;0,3.7604,0;-.0015,6.7681,0;-4.3332,4.2501,0;4.3398,7.2873,0;.8631,7.2706,0;-6.0623,3.245,0;-5.1977,3.7475,0;-5.7003,4.6121,0;-3.4657,3.7527,0;.0015,5.7681,0;.866,4.2604,0;-.869,7.2655,0;-4.3361,5.2501,0;-6.9268,2.7424,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.5989,9.7835,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.898,9.0348,0;1.2976,9.0283,0;-3.0411,5.5033,0;-1.7409,6.2604,0;-1.7343,3.2552,0;2.6055,6.7784,0;4.0917,6.8532,0;4.5879,7.7214,0;4.7739,7.0392,0;1.1144,6.8384,0;.6118,7.7029,0;-6.3136,3.6773,0;-5.811,2.8127,0;-4.9465,3.3153,0;-5.4516,5.0458,0;-6.2003,4.6106,0;-3.4642,3.2527,0;.4352,5.5194,0;-7.3606,2.9912,0;

Duplicates CHEMBL102202_m2_p0;CHEMBL1179832_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102202_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102202_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102202_m2_p0.sdf

Formula	C₂₅H₂₅N₃O₃S
MW	447.55
InChIKey	VOGFUJITTYTSEN-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	-52.75501
PM7_Total_Energy_ev	-5029.61475
PM7_Electronic_Energy_ev	-44357.75371
PM7_Dipole_Debye	5.15112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.446
PM7_LUMO_Energy_ev	-0.868
PM7_COSMO_Area_square_ang	457.18
PM7_COSMO_Volue_cubic_ang	541.15
PM7_Electron_Affinity_ev	0.868
PM7_Ionization_Energy_ev	8.446
PM7_Energy_Gap_ev	7.578
PM7_Global_Hardness_ev	3.789
PM7_Global_Softness_ev	0.26392187912377935
PM7_Chemical_Potential_ev	-4.657
PM7_Electronigativity_ev	4.657
PM7_Back_Donation_Energy_ev	-0.94725
PM7_Electrophilicity_ev	2.8619225389284773
OPENEYE_Name	(2~{R})-2-amino-~{N}-[3-benzoyl-4-[[2-(m-tolyl)acetyl]amino]phenyl]-3-sulfanyl-propanamide
SMILES	c1ccc(cc1)C(=O)c2cc(ccc2NC(=O)Cc3cccc(c3)C)NC(=O)C(CS)N
Canonical_SMILES	SC[C@@H](C(=O)Nc1ccc(c(c1)C(=O)c1ccccc1)NC(=O)Cc1cccc(c1)C)N
InChI	1/C25H25N3O3S/c1-16-6-5-7-17(12-16)13-23(29)28-22-11-10-19(27-25(31)21(26)15-32)14-20(22)24(30)18-8-3-2-4-9-18/h2-12,14,21,32H,13,15,26H2,1H3,(H,27,31)(H,28,29)/f/h27-28H
InChI_3D	1S/C25H25N3O3S/c1-16-6-5-7-17(12-16)13-23(29)28-22-11-10-19(27-25(31)21(26)15-32)14-20(22)24(30)18-8-3-2-4-9-18/h2-12,14,21,32H,13,15,26H2,1H3,(H,27,31)(H,28,29)/t21-/m0/s1
AuxInfo	1/1/N:22,1,2,3,4,7,8,5,6,9,10,12,23,11,24,15,16,13,17,14,25,18,20,19,21,26,27,28,30,29,31,32/E:(3,4)(8,9)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d9;;;d5s6;s11;s7d12;d8s12;s9d11;s10d14;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;2.5996,9.2835,0;-.8675,1.5027,0;.8675,1.5027,0;3.4657,8.7835,0;1.7306,8.7783,0;-2.607,5.2552,0;-1.738,5.7604,0;-1.7351,3.7552,0;2.6025,7.2783,0;0,2.0104,0;-.866,4.2604,0;3.4716,7.7835,0;1.7276,7.7732,0;-2.6011,4.2552,0;-.8631,5.2655,0;0,3.7604,0;-.0015,6.7681,0;-4.3332,4.2501,0;4.3398,7.2873,0;.8631,7.2706,0;-6.0623,3.245,0;-5.1977,3.7475,0;-5.7003,4.6121,0;-3.4657,3.7527,0;.0015,5.7681,0;.866,4.2604,0;-.869,7.2655,0;-4.3361,5.2501,0;-6.9268,2.7424,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.5989,9.7835,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.898,9.0348,0;1.2976,9.0283,0;-3.0411,5.5033,0;-1.7409,6.2604,0;-1.7343,3.2552,0;2.6055,6.7784,0;4.0917,6.8532,0;4.5879,7.7214,0;4.7739,7.0392,0;1.1144,6.8384,0;.6118,7.7029,0;-6.3136,3.6773,0;-5.811,2.8127,0;-4.9465,3.3153,0;-5.4516,5.0458,0;-6.2003,4.6106,0;-3.4642,3.2527,0;.4352,5.5194,0;-7.3606,2.9912,0;
Duplicates	CHEMBL102202_m2_p0;CHEMBL1179832_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102202_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102202_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102202_m2_p0.sdf