CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13364_t0 (11108)

Formula C₂₀H₂₀N₂O₂

MW 320.39

InChIKey RBBWCVQDXDFISW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 4.0839

PSA 40.62

MR 102.094

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.54079

PM7_Total_Energy_ev -3687.87365

PM7_Electronic_Energy_ev -30181.41589

PM7_Dipole_Debye 2.63884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.616

PM7_LUMO_Energy_ev -0.488

PM7_COSMO_Area_square_ang 323.37

PM7_COSMO_Volue_cubic_ang 401.58

PM7_Electron_Affinity_ev 0.488

PM7_Ionization_Energy_ev 8.616

PM7_Energy_Gap_ev 8.128

PM7_Global_Hardness_ev 4.064

PM7_Global_Softness_ev 0.24606299212598426

PM7_Chemical_Potential_ev -4.552

PM7_Electronigativity_ev 4.552

PM7_Back_Donation_Energy_ev -1.016

PM7_Electrophilicity_ev 2.549299212598425

OPENEYE_Name 4-(3-methylbut-2-enyl)-1,2-diphenyl-pyrazolidine-3,5-dione

SMILES c1ccc(cc1)N2C(=O)C(C(=O)N2c3ccccc3)CC=C(C)C

Canonical_SMILES CC(=CCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1)C

InChI 1/C20H20N2O2/c1-15(2)13-14-18-19(23)21(16-9-5-3-6-10-16)22(20(18)24)17-11-7-4-8-12-17/h3-13,18H,14H2,1-2H3

InChI_3D 1S/C20H20N2O2/c1-15(2)13-14-18-19(23)21(16-9-5-3-6-10-16)22(20(18)24)17-11-7-4-8-12-17/h3-13,18H,14H2,1-2H3

AuxInfo 1/0/N:18,19,1,2,3,4,5,6,7,8,9,10,15,20,16,11,12,17,13,14,21,22,23,24/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(16,17)(19,20)(21,22)(23,24)/rA:44nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;d15;s13s14;s16;s16;s15s17;s11s13;s12s14s21;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:4.8913,2.1088,0;.4962,4.553,0;4.6848,1.1303,0;4.151,2.7812,0;1.3645,4.0568,0;-.3705,4.0542,0;3.7284,.821,0;3.1946,2.4719,0;1.366,3.0516,0;-.369,3.049,0;2.9784,1.4902,0;.4993,2.5426,0;1.0015,0,0;-.3065,.9518,0;.2073,-1.9892,0;-.6022,-2.5763,0;;-.4986,-3.5709,0;-1.5154,-2.1688,0;.1037,-.9946,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;5.367,2.2627,0;.4954,5.053,0;5.0564,.7958,0;4.2563,3.2699,0;1.7967,4.3081,0;-.8036,4.3041,0;3.6252,.3318,0;2.8244,2.8081,0;1.8001,2.8036,0;-.8024,2.7996,0;.6639,-2.193,0;-.4893,-.1031,0;-.9959,-3.6227,0;-.0012,-3.5191,0;-.4467,-4.0682,0;-1.3116,-1.7122,0;-1.972,-1.965,0;-1.7192,-2.6254,0;-.3936,-1.0464,0;.601,-.9428,0;

Duplicates DB13364_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13364_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13364_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13364_t0.sdf

Formula	C₂₀H₂₀N₂O₂
MW	320.39
InChIKey	RBBWCVQDXDFISW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	4.0839
PSA	40.62
MR	102.094
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.54079
PM7_Total_Energy_ev	-3687.87365
PM7_Electronic_Energy_ev	-30181.41589
PM7_Dipole_Debye	2.63884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.616
PM7_LUMO_Energy_ev	-0.488
PM7_COSMO_Area_square_ang	323.37
PM7_COSMO_Volue_cubic_ang	401.58
PM7_Electron_Affinity_ev	0.488
PM7_Ionization_Energy_ev	8.616
PM7_Energy_Gap_ev	8.128
PM7_Global_Hardness_ev	4.064
PM7_Global_Softness_ev	0.24606299212598426
PM7_Chemical_Potential_ev	-4.552
PM7_Electronigativity_ev	4.552
PM7_Back_Donation_Energy_ev	-1.016
PM7_Electrophilicity_ev	2.549299212598425
OPENEYE_Name	4-(3-methylbut-2-enyl)-1,2-diphenyl-pyrazolidine-3,5-dione
SMILES	c1ccc(cc1)N2C(=O)C(C(=O)N2c3ccccc3)CC=C(C)C
Canonical_SMILES	CC(=CCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1)C
InChI	1/C20H20N2O2/c1-15(2)13-14-18-19(23)21(16-9-5-3-6-10-16)22(20(18)24)17-11-7-4-8-12-17/h3-13,18H,14H2,1-2H3
InChI_3D	1S/C20H20N2O2/c1-15(2)13-14-18-19(23)21(16-9-5-3-6-10-16)22(20(18)24)17-11-7-4-8-12-17/h3-13,18H,14H2,1-2H3
AuxInfo	1/0/N:18,19,1,2,3,4,5,6,7,8,9,10,15,20,16,11,12,17,13,14,21,22,23,24/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(16,17)(19,20)(21,22)(23,24)/rA:44nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;d15;s13s14;s16;s16;s15s17;s11s13;s12s14s21;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:4.8913,2.1088,0;.4962,4.553,0;4.6848,1.1303,0;4.151,2.7812,0;1.3645,4.0568,0;-.3705,4.0542,0;3.7284,.821,0;3.1946,2.4719,0;1.366,3.0516,0;-.369,3.049,0;2.9784,1.4902,0;.4993,2.5426,0;1.0015,0,0;-.3065,.9518,0;.2073,-1.9892,0;-.6022,-2.5763,0;;-.4986,-3.5709,0;-1.5154,-2.1688,0;.1037,-.9946,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;5.367,2.2627,0;.4954,5.053,0;5.0564,.7958,0;4.2563,3.2699,0;1.7967,4.3081,0;-.8036,4.3041,0;3.6252,.3318,0;2.8244,2.8081,0;1.8001,2.8036,0;-.8024,2.7996,0;.6639,-2.193,0;-.4893,-.1031,0;-.9959,-3.6227,0;-.0012,-3.5191,0;-.4467,-4.0682,0;-1.3116,-1.7122,0;-1.972,-1.965,0;-1.7192,-2.6254,0;-.3936,-1.0464,0;.601,-.9428,0;
Duplicates	DB13364_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13364_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13364_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13364_t0.sdf