CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08634 (8251)

Formula C₂₂H₂₄N₂O₃

MW 364.44

InChIKey KSAAUHMSLCPIEX-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 3.4251

PSA 64.09

MR 106.997

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.60316

PM7_Total_Energy_ev -4284.4259

PM7_Electronic_Energy_ev -36886.06512

PM7_Dipole_Debye 5.7893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev -0.25

PM7_COSMO_Area_square_ang 364.25

PM7_COSMO_Volue_cubic_ang 460.17

PM7_Electron_Affinity_ev 0.25

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 9.124

PM7_Global_Hardness_ev 4.562

PM7_Global_Softness_ev 0.21920210434020165

PM7_Chemical_Potential_ev -4.812

PM7_Electronigativity_ev 4.812

PM7_Back_Donation_Energy_ev -1.1405

PM7_Electrophilicity_ev 2.5378500657606313

OPENEYE_Name 6-benzyl-1-(benzyloxymethyl)-5-isopropyl-pyrimidine-2,4-dione

SMILES c1ccc(cc1)Cc2c(c(=O)[nH]c(=O)n2COCc3ccccc3)C(C)C

Canonical_SMILES CC(c1c(=O)[nH]c(=O)n(c1Cc1ccccc1)COCc1ccccc1)C

InChI 1/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)/f/h23H

InChI_3D 1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,19,20,21,22,11,12,14,13,15,16,23,24,25,26,27/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s13;;;;s11s14;s12;;s13s17s18;s15s16;s14s16s21;d15;d16;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:-3.4789,3.0003,0;.8674,7.523,0;-2.6157,3.5053,0;-3.4789,2.0002,0;1.7349,7.0255,0;-.0001,7.0255,0;-1.7438,3.0052,0;-2.6069,1.5001,0;1.7349,6.0203,0;-.0001,6.0203,0;-1.7349,2.0001,0;.8674,5.5126,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.0131,-1.7424,0;-2.3797,-1.3783,0;-.8675,1.5026,0;.8674,4.5126,0;.8674,2.5126,0;-1.5143,-.8771,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,3.5126,0;-3.9126,3.249,0;.8674,8.023,0;-2.6179,4.0053,0;-3.9116,1.7496,0;2.1676,7.2761,0;-.4327,7.2761,0;-1.3122,3.2577,0;-2.607,1.0001,0;2.1686,5.7716,0;-.4338,5.7716,0;-.5805,-1.4918,0;-1.4458,-1.993,0;-.7625,-2.1751,0;-2.1291,-1.811,0;-2.6303,-.9456,0;-2.8123,-1.6289,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3674,4.5126,0;.3674,4.5126,0;.3674,2.5126,0;1.3674,2.5126,0;-1.7649,-.4444,0;2.1675,-.2506,0;

Duplicates DB08634

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08634.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08634.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08634.sdf

Formula	C₂₂H₂₄N₂O₃
MW	364.44
InChIKey	KSAAUHMSLCPIEX-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	3.4251
PSA	64.09
MR	106.997
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.60316
PM7_Total_Energy_ev	-4284.4259
PM7_Electronic_Energy_ev	-36886.06512
PM7_Dipole_Debye	5.7893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	-0.25
PM7_COSMO_Area_square_ang	364.25
PM7_COSMO_Volue_cubic_ang	460.17
PM7_Electron_Affinity_ev	0.25
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	9.124
PM7_Global_Hardness_ev	4.562
PM7_Global_Softness_ev	0.21920210434020165
PM7_Chemical_Potential_ev	-4.812
PM7_Electronigativity_ev	4.812
PM7_Back_Donation_Energy_ev	-1.1405
PM7_Electrophilicity_ev	2.5378500657606313
OPENEYE_Name	6-benzyl-1-(benzyloxymethyl)-5-isopropyl-pyrimidine-2,4-dione
SMILES	c1ccc(cc1)Cc2c(c(=O)[nH]c(=O)n2COCc3ccccc3)C(C)C
Canonical_SMILES	CC(c1c(=O)[nH]c(=O)n(c1Cc1ccccc1)COCc1ccccc1)C
InChI	1/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)/f/h23H
InChI_3D	1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,19,20,21,22,11,12,14,13,15,16,23,24,25,26,27/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s13;;;;s11s14;s12;;s13s17s18;s15s16;s14s16s21;d15;d16;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:-3.4789,3.0003,0;.8674,7.523,0;-2.6157,3.5053,0;-3.4789,2.0002,0;1.7349,7.0255,0;-.0001,7.0255,0;-1.7438,3.0052,0;-2.6069,1.5001,0;1.7349,6.0203,0;-.0001,6.0203,0;-1.7349,2.0001,0;.8674,5.5126,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.0131,-1.7424,0;-2.3797,-1.3783,0;-.8675,1.5026,0;.8674,4.5126,0;.8674,2.5126,0;-1.5143,-.8771,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,3.5126,0;-3.9126,3.249,0;.8674,8.023,0;-2.6179,4.0053,0;-3.9116,1.7496,0;2.1676,7.2761,0;-.4327,7.2761,0;-1.3122,3.2577,0;-2.607,1.0001,0;2.1686,5.7716,0;-.4338,5.7716,0;-.5805,-1.4918,0;-1.4458,-1.993,0;-.7625,-2.1751,0;-2.1291,-1.811,0;-2.6303,-.9456,0;-2.8123,-1.6289,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3674,4.5126,0;.3674,4.5126,0;.3674,2.5126,0;1.3674,2.5126,0;-1.7649,-.4444,0;2.1675,-.2506,0;
Duplicates	DB08634
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08634.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08634.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08634.sdf