CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102499 (2647)

Formula C₂₅H₃₄N₂O₄S

MW 458.61

InChIKey ZRAVEDCBYCDDKB-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 4.4526

PSA 115.46

MR 130.204

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.81122

PM7_Total_Energy_ev -5260.87876

PM7_Electronic_Energy_ev -50641.86479

PM7_Dipole_Debye 3.33427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.397

PM7_LUMO_Energy_ev -0.26

PM7_COSMO_Area_square_ang 446.7

PM7_COSMO_Volue_cubic_ang 586.34

PM7_Electron_Affinity_ev 0.26

PM7_Ionization_Energy_ev 8.397

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -4.3285

PM7_Electronigativity_ev 4.3285

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 2.3025577301216664

OPENEYE_Name (2~{R})-~{N}-[(1~{S})-1-[(4-methoxyphenyl)methyl]-2-(methylamino)-2-oxo-ethyl]-2-[(3-methoxy-2-sulfanyl-phenyl)methyl]-4-methyl-pentanamide

SMILES c1cc(c(c(c1)OC)S)CC(C(=O)NC(C(=O)NC)Cc2ccc(cc2)OC)CC(C)C

Canonical_SMILES COc1ccc(cc1)C[C@@H](C(=O)NC)NC(=O)[C@@H](Cc1cccc(c1S)OC)CC(C)C

InChI 1/C25H34N2O4S/c1-16(2)13-19(15-18-7-6-8-22(31-5)23(18)32)24(28)27-21(25(29)26-3)14-17-9-11-20(30-4)12-10-17/h6-12,16,19,21,32H,13-15H2,1-5H3,(H,26,29)(H,27,28)/f/h26-27H

InChI_3D 1S/C25H34N2O4S/c1-16(2)13-19(15-18-7-6-8-22(31-5)23(18)32)24(28)27-21(25(29)26-3)14-17-9-11-20(30-4)12-10-17/h6-12,16,19,21,32H,13-15H2,1-5H3,(H,26,29)(H,27,28)/t19-,21+/m1/s1

AuxInfo 1/1/N:15,16,17,18,19,1,2,5,3,4,6,7,22,20,21,25,8,9,23,10,24,11,12,13,14,26,27,28,29,30,31,32/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2;s6d7;d5;d9s11;;;;;;;;s8;s9;;s13s21s22;s14s20;s15s16s22;s14s17;s13s24;d13;d14;s10s18;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s32;/rC:;-.8675,.4975,0;-6.983,3.1276,0;-7.8461,1.6225,0;.8675,.4975,0;-7.855,3.6277,0;-8.7181,2.1226,0;-6.983,2.1276,0;-.8675,1.5027,0;-8.727,3.1277,0;.8675,1.5027,0;0,2.0104,0;-3.0999,1.6301,0;-5.0948,-.1079,0;-3.84,4.36,0;-5.205,3.9899,0;-5.0897,-1.8399,0;-9.5975,4.6251,0;1.7379,3.0001,0;-5.4649,1.2571,0;-1.735,2.0001,0;-3.47,2.995,0;-2.6025,2.4976,0;-4.5974,.7596,0;-4.3375,3.4925,0;-4.5923,-.9724,0;-4.0999,1.6271,0;-2.5974,.7655,0;-6.0948,-.1108,0;-9.5945,3.6251,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-6.5504,3.3783,0;-7.8439,1.1225,0;1.3001,.2469,0;-7.855,4.1277,0;-9.1496,1.87,0;-3.4063,4.1112,0;-4.2738,4.6087,0;-3.5913,4.7937,0;-4.9563,4.4237,0;-5.4537,3.5562,0;-5.6387,4.2386,0;-4.656,-2.0886,0;-5.5235,-1.5912,0;-5.3384,-2.2736,0;-9.0975,4.6266,0;-10.0975,4.6236,0;-9.5989,5.1251,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-5.7136,.8233,0;-5.2162,1.6908,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-3.2213,3.4288,0;-3.7187,2.5613,0;-2.3538,2.9313,0;-4.1636,.5109,0;-4.5862,3.0587,0;-4.0923,-.9709,0;-4.3512,2.0594,0;-.433,3.2604,0;

Duplicates CHEMBL102499;CHEMBL318299

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102499.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102499.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102499.sdf

Formula	C₂₅H₃₄N₂O₄S
MW	458.61
InChIKey	ZRAVEDCBYCDDKB-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	4.4526
PSA	115.46
MR	130.204
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.81122
PM7_Total_Energy_ev	-5260.87876
PM7_Electronic_Energy_ev	-50641.86479
PM7_Dipole_Debye	3.33427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.397
PM7_LUMO_Energy_ev	-0.26
PM7_COSMO_Area_square_ang	446.7
PM7_COSMO_Volue_cubic_ang	586.34
PM7_Electron_Affinity_ev	0.26
PM7_Ionization_Energy_ev	8.397
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-4.3285
PM7_Electronigativity_ev	4.3285
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	2.3025577301216664
OPENEYE_Name	(2~{R})-~{N}-[(1~{S})-1-[(4-methoxyphenyl)methyl]-2-(methylamino)-2-oxo-ethyl]-2-[(3-methoxy-2-sulfanyl-phenyl)methyl]-4-methyl-pentanamide
SMILES	c1cc(c(c(c1)OC)S)CC(C(=O)NC(C(=O)NC)Cc2ccc(cc2)OC)CC(C)C
Canonical_SMILES	COc1ccc(cc1)C[C@@H](C(=O)NC)NC(=O)[C@@H](Cc1cccc(c1S)OC)CC(C)C
InChI	1/C25H34N2O4S/c1-16(2)13-19(15-18-7-6-8-22(31-5)23(18)32)24(28)27-21(25(29)26-3)14-17-9-11-20(30-4)12-10-17/h6-12,16,19,21,32H,13-15H2,1-5H3,(H,26,29)(H,27,28)/f/h26-27H
InChI_3D	1S/C25H34N2O4S/c1-16(2)13-19(15-18-7-6-8-22(31-5)23(18)32)24(28)27-21(25(29)26-3)14-17-9-11-20(30-4)12-10-17/h6-12,16,19,21,32H,13-15H2,1-5H3,(H,26,29)(H,27,28)/t19-,21+/m1/s1
AuxInfo	1/1/N:15,16,17,18,19,1,2,5,3,4,6,7,22,20,21,25,8,9,23,10,24,11,12,13,14,26,27,28,29,30,31,32/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2;s6d7;d5;d9s11;;;;;;;;s8;s9;;s13s21s22;s14s20;s15s16s22;s14s17;s13s24;d13;d14;s10s18;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s32;/rC:;-.8675,.4975,0;-6.983,3.1276,0;-7.8461,1.6225,0;.8675,.4975,0;-7.855,3.6277,0;-8.7181,2.1226,0;-6.983,2.1276,0;-.8675,1.5027,0;-8.727,3.1277,0;.8675,1.5027,0;0,2.0104,0;-3.0999,1.6301,0;-5.0948,-.1079,0;-3.84,4.36,0;-5.205,3.9899,0;-5.0897,-1.8399,0;-9.5975,4.6251,0;1.7379,3.0001,0;-5.4649,1.2571,0;-1.735,2.0001,0;-3.47,2.995,0;-2.6025,2.4976,0;-4.5974,.7596,0;-4.3375,3.4925,0;-4.5923,-.9724,0;-4.0999,1.6271,0;-2.5974,.7655,0;-6.0948,-.1108,0;-9.5945,3.6251,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-6.5504,3.3783,0;-7.8439,1.1225,0;1.3001,.2469,0;-7.855,4.1277,0;-9.1496,1.87,0;-3.4063,4.1112,0;-4.2738,4.6087,0;-3.5913,4.7937,0;-4.9563,4.4237,0;-5.4537,3.5562,0;-5.6387,4.2386,0;-4.656,-2.0886,0;-5.5235,-1.5912,0;-5.3384,-2.2736,0;-9.0975,4.6266,0;-10.0975,4.6236,0;-9.5989,5.1251,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-5.7136,.8233,0;-5.2162,1.6908,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-3.2213,3.4288,0;-3.7187,2.5613,0;-2.3538,2.9313,0;-4.1636,.5109,0;-4.5862,3.0587,0;-4.0923,-.9709,0;-4.3512,2.0594,0;-.433,3.2604,0;
Duplicates	CHEMBL102499;CHEMBL318299
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102499.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102499.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102499.sdf