CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07778 (7255)

Formula C₂₂H₁₈N₂O₄

MW 374.4

InChIKey PCCSBWNGDMYFCW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 4.7109

PSA 67.87

MR 107.626

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.68309

PM7_Total_Energy_ev -4496.56311

PM7_Electronic_Energy_ev -35975.91492

PM7_Dipole_Debye 1.61669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.766

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 377.25

PM7_COSMO_Volue_cubic_ang 443.32

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 8.766

PM7_Energy_Gap_ev 8.181

PM7_Global_Hardness_ev 4.0905

PM7_Global_Softness_ev 0.2444688913335778

PM7_Chemical_Potential_ev -4.6755

PM7_Electronigativity_ev 4.6755

PM7_Back_Donation_Energy_ev -1.022625

PM7_Electrophilicity_ev 2.672081683168317

OPENEYE_Name (5~{S})-3-anilino-5-methyl-5-(4-phenoxyphenyl)oxazolidine-2,4-dione

SMILES c1ccc(cc1)NN2C(=O)C(OC2=O)(c3ccc(cc3)Oc4ccccc4)C

Canonical_SMILES O=C1O[C@@](C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1

InChI 1/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3

InChI_3D 1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3/t22-/m0/s1

AuxInfo 1/0/N:22,1,2,3,4,5,6,9,10,11,12,7,8,13,14,15,16,17,18,19,20,21,24,23,25,26,28,27/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:46cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;;s15s19;s21;s19s20;s16s23;d19;d20;s20s21;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;s24;/rC:.0548,-4.2432,0;-.8168,8.3304,0;-.5344,-3.4352,0;1.0498,-4.1427,0;-.3131,7.4665,0;-1.8169,8.3319,0;-2.1836,2.4619,0;-.6823,3.3315,0;-.1245,-2.5174,0;1.4597,-3.2249,0;-.8145,6.5953,0;-2.3182,7.4607,0;-2.6875,3.3317,0;-1.1861,4.2013,0;-1.1836,2.4662,0;.8746,-2.4076,0;-1.8196,6.588,0;-2.1913,4.2059,0;;1.3131,.9519,0;-.3065,.9519,0;-1.2203,.5457,0;1.0014,0,0;1.5883,-.8097,0;-.5889,-.8082,0;2.2646,1.2597,0;.5007,1.5426,0;-2.6925,5.0712,0;-.1491,-4.6998,0;-.5674,8.7638,0;-1.0316,-3.4876,0;1.3427,-4.548,0;.1869,7.468,0;-2.0668,8.765,0;-2.4324,2.0282,0;-.1823,3.3315,0;-.4191,-2.1134,0;1.9572,-3.1747,0;-.5626,6.1634,0;-2.8182,7.4615,0;-3.1875,3.3296,0;-.9354,4.634,0;-1.0172,.0888,0;-1.4234,1.0026,0;-1.6772,.3427,0;2.0856,-.758,0;

Duplicates DB07778

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07778.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07778.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07778.sdf

Formula	C₂₂H₁₈N₂O₄
MW	374.4
InChIKey	PCCSBWNGDMYFCW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	4.7109
PSA	67.87
MR	107.626
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.68309
PM7_Total_Energy_ev	-4496.56311
PM7_Electronic_Energy_ev	-35975.91492
PM7_Dipole_Debye	1.61669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.766
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	377.25
PM7_COSMO_Volue_cubic_ang	443.32
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	8.766
PM7_Energy_Gap_ev	8.181
PM7_Global_Hardness_ev	4.0905
PM7_Global_Softness_ev	0.2444688913335778
PM7_Chemical_Potential_ev	-4.6755
PM7_Electronigativity_ev	4.6755
PM7_Back_Donation_Energy_ev	-1.022625
PM7_Electrophilicity_ev	2.672081683168317
OPENEYE_Name	(5~{S})-3-anilino-5-methyl-5-(4-phenoxyphenyl)oxazolidine-2,4-dione
SMILES	c1ccc(cc1)NN2C(=O)C(OC2=O)(c3ccc(cc3)Oc4ccccc4)C
Canonical_SMILES	O=C1O[C@@](C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1
InChI	1/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3
InChI_3D	1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3/t22-/m0/s1
AuxInfo	1/0/N:22,1,2,3,4,5,6,9,10,11,12,7,8,13,14,15,16,17,18,19,20,21,24,23,25,26,28,27/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:46cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;;s15s19;s21;s19s20;s16s23;d19;d20;s20s21;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;s24;/rC:.0548,-4.2432,0;-.8168,8.3304,0;-.5344,-3.4352,0;1.0498,-4.1427,0;-.3131,7.4665,0;-1.8169,8.3319,0;-2.1836,2.4619,0;-.6823,3.3315,0;-.1245,-2.5174,0;1.4597,-3.2249,0;-.8145,6.5953,0;-2.3182,7.4607,0;-2.6875,3.3317,0;-1.1861,4.2013,0;-1.1836,2.4662,0;.8746,-2.4076,0;-1.8196,6.588,0;-2.1913,4.2059,0;;1.3131,.9519,0;-.3065,.9519,0;-1.2203,.5457,0;1.0014,0,0;1.5883,-.8097,0;-.5889,-.8082,0;2.2646,1.2597,0;.5007,1.5426,0;-2.6925,5.0712,0;-.1491,-4.6998,0;-.5674,8.7638,0;-1.0316,-3.4876,0;1.3427,-4.548,0;.1869,7.468,0;-2.0668,8.765,0;-2.4324,2.0282,0;-.1823,3.3315,0;-.4191,-2.1134,0;1.9572,-3.1747,0;-.5626,6.1634,0;-2.8182,7.4615,0;-3.1875,3.3296,0;-.9354,4.634,0;-1.0172,.0888,0;-1.4234,1.0026,0;-1.6772,.3427,0;2.0856,-.758,0;
Duplicates	DB07778
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07778.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07778.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07778.sdf