CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01138_s0_t0 (1331)

Formula C₂₃H₂₀N₂O₃S

MW 404.48

InChIKey MBGGBVCUIVRRBF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 4.7912

PSA 76.9

MR 120.076

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.8039

PM7_Total_Energy_ev -4527.53509

PM7_Electronic_Energy_ev -38410.97336

PM7_Dipole_Debye 6.0655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 396.94

PM7_COSMO_Volue_cubic_ang 468.14

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 8.003

PM7_Global_Hardness_ev 4.0015

PM7_Global_Softness_ev 0.24990628514307134

PM7_Chemical_Potential_ev -4.6495

PM7_Electronigativity_ev 4.6495

PM7_Back_Donation_Energy_ev -1.000375

PM7_Electrophilicity_ev 2.7012183243783583

OPENEYE_Name 1,2-diphenyl-4-[2-[(~{S})-phenylsulfinyl]ethyl]pyrazolidine-3,5-dione

SMILES c1ccc(cc1)N2C(=O)C(C(=O)N2c3ccccc3)CCS(=O)c4ccccc4

Canonical_SMILES O=C1N(c2ccccc2)N(C(=O)C1CC[S@](=O)c1ccccc1)c1ccccc1

InChI 1/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2

InChI_3D 1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2/t29-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,22,23,16,17,18,21,19,20,24,25,26,27,28,29/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)(22,23)(24,25)(26,27)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;s19s20;s21;s22;s16s19;s17s20s24;d19;d20;;s18s23d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s21;s22;s22;s23;s23;/rC:4.8913,2.1088,0;.4962,4.553,0;-2.0483,-5.4971,0;4.6848,1.1303,0;4.151,2.7812,0;1.3645,4.0568,0;-.3705,4.0542,0;-2.1548,-4.5028,0;-1.1363,-5.9073,0;3.7284,.821,0;3.1946,2.4719,0;1.366,3.0516,0;-.369,3.049,0;-1.3411,-3.9127,0;-.3225,-5.3172,0;2.9784,1.4902,0;.4993,2.5426,0;-.4208,-4.3169,0;1.0015,0,0;-.3065,.9518,0;;.1814,-1.7406,0;.2851,-2.7352,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;1.3019,-4.1373,0;.3887,-3.7298,0;5.367,2.2627,0;.4954,5.053,0;-2.4531,-5.7907,0;5.0564,.7958,0;4.2563,3.2699,0;1.7967,4.3081,0;-.8036,4.3041,0;-2.6117,-4.2997,0;-1.0852,-6.4047,0;3.6252,.3318,0;2.8244,2.8081,0;1.8001,2.8036,0;-.8024,2.7996,0;-1.3944,-3.4155,0;.1335,-5.5223,0;-.4893,-.1031,0;.6787,-1.6887,0;-.3159,-1.7924,0;.7824,-2.6834,0;-.2122,-2.787,0;

Duplicates DB01138_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01138_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01138_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01138_s0_t0.sdf

Formula	C₂₃H₂₀N₂O₃S
MW	404.48
InChIKey	MBGGBVCUIVRRBF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	4.7912
PSA	76.9
MR	120.076
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.8039
PM7_Total_Energy_ev	-4527.53509
PM7_Electronic_Energy_ev	-38410.97336
PM7_Dipole_Debye	6.0655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	396.94
PM7_COSMO_Volue_cubic_ang	468.14
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	8.003
PM7_Global_Hardness_ev	4.0015
PM7_Global_Softness_ev	0.24990628514307134
PM7_Chemical_Potential_ev	-4.6495
PM7_Electronigativity_ev	4.6495
PM7_Back_Donation_Energy_ev	-1.000375
PM7_Electrophilicity_ev	2.7012183243783583
OPENEYE_Name	1,2-diphenyl-4-[2-[(~{S})-phenylsulfinyl]ethyl]pyrazolidine-3,5-dione
SMILES	c1ccc(cc1)N2C(=O)C(C(=O)N2c3ccccc3)CCS(=O)c4ccccc4
Canonical_SMILES	O=C1N(c2ccccc2)N(C(=O)C1CC[S@](=O)c1ccccc1)c1ccccc1
InChI	1/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2
InChI_3D	1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2/t29-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,22,23,16,17,18,21,19,20,24,25,26,27,28,29/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)(22,23)(24,25)(26,27)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;s19s20;s21;s22;s16s19;s17s20s24;d19;d20;;s18s23d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s21;s22;s22;s23;s23;/rC:4.8913,2.1088,0;.4962,4.553,0;-2.0483,-5.4971,0;4.6848,1.1303,0;4.151,2.7812,0;1.3645,4.0568,0;-.3705,4.0542,0;-2.1548,-4.5028,0;-1.1363,-5.9073,0;3.7284,.821,0;3.1946,2.4719,0;1.366,3.0516,0;-.369,3.049,0;-1.3411,-3.9127,0;-.3225,-5.3172,0;2.9784,1.4902,0;.4993,2.5426,0;-.4208,-4.3169,0;1.0015,0,0;-.3065,.9518,0;;.1814,-1.7406,0;.2851,-2.7352,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;1.3019,-4.1373,0;.3887,-3.7298,0;5.367,2.2627,0;.4954,5.053,0;-2.4531,-5.7907,0;5.0564,.7958,0;4.2563,3.2699,0;1.7967,4.3081,0;-.8036,4.3041,0;-2.6117,-4.2997,0;-1.0852,-6.4047,0;3.6252,.3318,0;2.8244,2.8081,0;1.8001,2.8036,0;-.8024,2.7996,0;-1.3944,-3.4155,0;.1335,-5.5223,0;-.4893,-.1031,0;.6787,-1.6887,0;-.3159,-1.7924,0;.7824,-2.6834,0;-.2122,-2.787,0;
Duplicates	DB01138_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01138_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01138_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01138_s0_t0.sdf