CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03984 (4275)

Formula C₂₄H₂₉N₃O₄S

MW 455.57

InChIKey MWTQNXVXPLTHJB-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.9763

PSA 113.04

MR 128.737

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.02941

PM7_Total_Energy_ev -5255.6679

PM7_Electronic_Energy_ev -51162.95906

PM7_Dipole_Debye 5.19846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -0.325

PM7_COSMO_Area_square_ang 402.76

PM7_COSMO_Volue_cubic_ang 563.6

PM7_Electron_Affinity_ev 0.325

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 8.515

PM7_Global_Hardness_ev 4.2575

PM7_Global_Softness_ev 0.2348796241926013

PM7_Chemical_Potential_ev -4.5825

PM7_Electronigativity_ev 4.5825

PM7_Back_Donation_Energy_ev -1.064375

PM7_Electrophilicity_ev 2.4661545801526716

OPENEYE_Name ~{N}-[(1~{S})-1-benzyl-2-[[(1~{R})-1-(benzylsulfanylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]morpholine-4-carboxamide

SMILES c1ccc(cc1)CC(C(=O)NC(C=O)CSCc2ccccc2)NC(=O)N3CCOCC3

Canonical_SMILES O=C[C@@H](NC(=O)[C@@H](NC(=O)N1CCOCC1)Cc1ccccc1)CSCc1ccccc1

InChI 1/C24H29N3O4S/c28-16-21(18-32-17-20-9-5-2-6-10-20)25-23(29)22(15-19-7-3-1-4-8-19)26-24(30)27-11-13-31-14-12-27/h1-10,16,21-22H,11-15,17-18H2,(H,25,29)(H,26,30)/f/h25-26H

InChI_3D 1S/C24H29N3O4S/c28-16-21(18-32-17-20-9-5-2-6-10-20)25-23(29)22(15-19-7-3-1-4-8-19)26-24(30)27-11-13-31-14-12-27/h1-10,16,21-22H,11-15,17-18H2,(H,25,29)(H,26,30)/t21-,22+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,16,17,18,19,20,13,21,22,11,12,23,24,14,15,26,27,25,28,29,30,31,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s16;s17;s11;s12;;s13s22;s14s20;s15s16s17;s14s23;s15s24;d13;d14;d15;s18s19;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;/rC:.7335,-6.7579,0;4.2335,-9.8739,0;1.601,-6.2604,0;-.134,-6.2604,0;5.101,-9.3764,0;3.366,-9.3764,0;1.601,-5.2552,0;-.134,-5.2552,0;5.101,-8.3712,0;3.366,-8.3712,0;.7335,-4.7475,0;4.2335,-7.8635,0;5.2335,-3.8635,0;2.7335,-2.9975,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.7335,-2.9975,0;4.2335,-6.8635,0;4.2335,-4.8635,0;4.2335,-3.8635,0;1.7335,-2.9975,0;.8675,-.4975,0;3.2335,-3.8635,0;1.7335,-1.9975,0;5.7335,-4.7295,0;3.2335,-2.1315,0;.0015,-1.9975,0;.8675,1.5129,0;4.2335,-5.8635,0;.7335,-7.2579,0;4.2335,-10.3739,0;2.0337,-6.511,0;-.5666,-6.511,0;5.5337,-9.6271,0;2.9334,-9.6271,0;2.0348,-5.0065,0;-.5677,-5.0065,0;5.5348,-8.1225,0;2.9323,-8.1225,0;5.4835,-3.4305,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.2335,-2.9975,0;.7335,-2.4975,0;4.7335,-6.8635,0;3.7335,-6.8635,0;3.7335,-4.8635,0;4.7335,-4.8635,0;4.2335,-3.3635,0;1.7335,-3.4975,0;2.9835,-4.2965,0;2.1665,-1.7475,0;

Duplicates DB03984

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03984.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03984.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03984.sdf

Formula	C₂₄H₂₉N₃O₄S
MW	455.57
InChIKey	MWTQNXVXPLTHJB-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.9763
PSA	113.04
MR	128.737
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.02941
PM7_Total_Energy_ev	-5255.6679
PM7_Electronic_Energy_ev	-51162.95906
PM7_Dipole_Debye	5.19846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-0.325
PM7_COSMO_Area_square_ang	402.76
PM7_COSMO_Volue_cubic_ang	563.6
PM7_Electron_Affinity_ev	0.325
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	8.515
PM7_Global_Hardness_ev	4.2575
PM7_Global_Softness_ev	0.2348796241926013
PM7_Chemical_Potential_ev	-4.5825
PM7_Electronigativity_ev	4.5825
PM7_Back_Donation_Energy_ev	-1.064375
PM7_Electrophilicity_ev	2.4661545801526716
OPENEYE_Name	~{N}-[(1~{S})-1-benzyl-2-[[(1~{R})-1-(benzylsulfanylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]morpholine-4-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C=O)CSCc2ccccc2)NC(=O)N3CCOCC3
Canonical_SMILES	O=C[C@@H](NC(=O)[C@@H](NC(=O)N1CCOCC1)Cc1ccccc1)CSCc1ccccc1
InChI	1/C24H29N3O4S/c28-16-21(18-32-17-20-9-5-2-6-10-20)25-23(29)22(15-19-7-3-1-4-8-19)26-24(30)27-11-13-31-14-12-27/h1-10,16,21-22H,11-15,17-18H2,(H,25,29)(H,26,30)/f/h25-26H
InChI_3D	1S/C24H29N3O4S/c28-16-21(18-32-17-20-9-5-2-6-10-20)25-23(29)22(15-19-7-3-1-4-8-19)26-24(30)27-11-13-31-14-12-27/h1-10,16,21-22H,11-15,17-18H2,(H,25,29)(H,26,30)/t21-,22+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,16,17,18,19,20,13,21,22,11,12,23,24,14,15,26,27,25,28,29,30,31,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s16;s17;s11;s12;;s13s22;s14s20;s15s16s17;s14s23;s15s24;d13;d14;d15;s18s19;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;/rC:.7335,-6.7579,0;4.2335,-9.8739,0;1.601,-6.2604,0;-.134,-6.2604,0;5.101,-9.3764,0;3.366,-9.3764,0;1.601,-5.2552,0;-.134,-5.2552,0;5.101,-8.3712,0;3.366,-8.3712,0;.7335,-4.7475,0;4.2335,-7.8635,0;5.2335,-3.8635,0;2.7335,-2.9975,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.7335,-2.9975,0;4.2335,-6.8635,0;4.2335,-4.8635,0;4.2335,-3.8635,0;1.7335,-2.9975,0;.8675,-.4975,0;3.2335,-3.8635,0;1.7335,-1.9975,0;5.7335,-4.7295,0;3.2335,-2.1315,0;.0015,-1.9975,0;.8675,1.5129,0;4.2335,-5.8635,0;.7335,-7.2579,0;4.2335,-10.3739,0;2.0337,-6.511,0;-.5666,-6.511,0;5.5337,-9.6271,0;2.9334,-9.6271,0;2.0348,-5.0065,0;-.5677,-5.0065,0;5.5348,-8.1225,0;2.9323,-8.1225,0;5.4835,-3.4305,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.2335,-2.9975,0;.7335,-2.4975,0;4.7335,-6.8635,0;3.7335,-6.8635,0;3.7335,-4.8635,0;4.7335,-4.8635,0;4.2335,-3.3635,0;1.7335,-3.4975,0;2.9835,-4.2965,0;2.1665,-1.7475,0;
Duplicates	DB03984
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03984.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03984.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03984.sdf