CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11682_t0 (9387)

Formula C₁₉H₂₇N₃O₆

MW 393.44

InChIKey RUEYEZADQJCKGV-ARKZRILENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 1.5263

PSA 124.09

MR 106.489

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.24493

PM7_Total_Energy_ev -5031.13181

PM7_Electronic_Energy_ev -43324.5635

PM7_Dipole_Debye 1.85638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.254

PM7_LUMO_Energy_ev -0.579

PM7_COSMO_Area_square_ang 385.23

PM7_COSMO_Volue_cubic_ang 466.21

PM7_Electron_Affinity_ev 0.579

PM7_Ionization_Energy_ev 10.254

PM7_Energy_Gap_ev 9.675

PM7_Global_Hardness_ev 4.8375

PM7_Global_Softness_ev 0.20671834625322996

PM7_Chemical_Potential_ev -5.4165

PM7_Electronigativity_ev 5.4165

PM7_Back_Donation_Energy_ev -1.209375

PM7_Electrophilicity_ev 3.0324002325581394

OPENEYE_Name 2-[(1,3-dicyclohexyl-2,4,6-trioxo-hexahydropyrimidine-5-carbonyl)amino]acetic acid

SMILES C1(=O)C(C(=O)N(C(=O)N1C2CCCCC2)C3CCCCC3)C(=O)NCC(=O)O

Canonical_SMILES OC(=O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C1=O)C1CCCCC1

InChI 1/C19H27N3O6/c23-14(24)11-20-16(25)15-17(26)21(12-7-3-1-4-8-12)19(28)22(18(15)27)13-9-5-2-6-10-13/h12-13,15H,1-11H2,(H,20,25)(H,23,24)/f/h20,23H

InChI_3D 1S/C19H27N3O6/c23-14(24)11-20-16(25)15-17(26)21(12-7-3-1-4-8-12)19(28)22(18(15)27)13-9-5-2-6-10-13/h12-13,15H,1-11H2,(H,20,25)(H,23,24)

AuxInfo 1/1/N:6,7,8,9,10,11,12,13,14,15,19,17,18,5,16,4,1,2,3,22,20,21,27,28,26,23,24,25/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(17,18)(21,22)(23,24)(26,27)/F:6,7,8,9,10,11,12,13,14,15,19,17,18,5,16,4,1,2,3,22,20,21,28,27,26,23,24,25/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(17,18)(21,22)(26,27)/rA:55nCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7;s7;s8;s9;s10;s11;s1s2s4;s12s13;s14s15;s5;s1s3s17;s2s3s18;s4s19;d1;d2;d3;d4;d5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s22;s28;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.5955,-1.6456,0;-2.2606,-3.7017,0;2.1627,4.8001,0;3.9304,-2.7685,0;2.5056,3.8607,0;1.1787,4.9786,0;2.9456,-2.5945,0;4.578,-2.0065,0;1.858,3.092,0;.5311,4.2098,0;2.605,-1.6487,0;4.2373,-1.0608,0;;.8674,3.2626,0;3.2491,-.8771,0;-1.9203,-2.7613,0;.8674,1.5126,0;1.7348,0,0;-1.58,-1.821,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;.0487,-2.4104,0;-1.6164,-4.4665,0;-3.245,-3.8771,0;2.1642,5.3001,0;2.6552,4.8864,0;4.3623,-3.0204,0;3.7583,-3.238,0;2.9386,4.1107,0;2.8266,3.4774,0;.7464,5.2298,0;1.3515,5.4477,0;2.9449,-3.0945,0;2.453,-2.6801,0;5.0121,-1.7584,0;4.8973,-2.3912,0;2.291,2.842,0;1.6879,2.6218,0;.0966,3.9624,0;.2112,4.5941,0;2.1716,-1.8981,0;2.2834,-1.2659,0;4.241,-.5608,0;4.7302,-.9766,0;-.4925,.0864,0;.3747,3.1777,0;3.4226,-.4082,0;-1.4501,-2.9315,0;-2.3904,-2.5912,0;-1.9021,-1.4386,0;-3.4152,-4.3473,0;

Duplicates DB11682_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11682_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11682_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11682_t0.sdf

Formula	C₁₉H₂₇N₃O₆
MW	393.44
InChIKey	RUEYEZADQJCKGV-ARKZRILENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	1.5263
PSA	124.09
MR	106.489
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.24493
PM7_Total_Energy_ev	-5031.13181
PM7_Electronic_Energy_ev	-43324.5635
PM7_Dipole_Debye	1.85638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.254
PM7_LUMO_Energy_ev	-0.579
PM7_COSMO_Area_square_ang	385.23
PM7_COSMO_Volue_cubic_ang	466.21
PM7_Electron_Affinity_ev	0.579
PM7_Ionization_Energy_ev	10.254
PM7_Energy_Gap_ev	9.675
PM7_Global_Hardness_ev	4.8375
PM7_Global_Softness_ev	0.20671834625322996
PM7_Chemical_Potential_ev	-5.4165
PM7_Electronigativity_ev	5.4165
PM7_Back_Donation_Energy_ev	-1.209375
PM7_Electrophilicity_ev	3.0324002325581394
OPENEYE_Name	2-[(1,3-dicyclohexyl-2,4,6-trioxo-hexahydropyrimidine-5-carbonyl)amino]acetic acid
SMILES	C1(=O)C(C(=O)N(C(=O)N1C2CCCCC2)C3CCCCC3)C(=O)NCC(=O)O
Canonical_SMILES	OC(=O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C1=O)C1CCCCC1
InChI	1/C19H27N3O6/c23-14(24)11-20-16(25)15-17(26)21(12-7-3-1-4-8-12)19(28)22(18(15)27)13-9-5-2-6-10-13/h12-13,15H,1-11H2,(H,20,25)(H,23,24)/f/h20,23H
InChI_3D	1S/C19H27N3O6/c23-14(24)11-20-16(25)15-17(26)21(12-7-3-1-4-8-12)19(28)22(18(15)27)13-9-5-2-6-10-13/h12-13,15H,1-11H2,(H,20,25)(H,23,24)
AuxInfo	1/1/N:6,7,8,9,10,11,12,13,14,15,19,17,18,5,16,4,1,2,3,22,20,21,27,28,26,23,24,25/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(17,18)(21,22)(23,24)(26,27)/F:6,7,8,9,10,11,12,13,14,15,19,17,18,5,16,4,1,2,3,22,20,21,28,27,26,23,24,25/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(17,18)(21,22)(26,27)/rA:55nCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7;s7;s8;s9;s10;s11;s1s2s4;s12s13;s14s15;s5;s1s3s17;s2s3s18;s4s19;d1;d2;d3;d4;d5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s22;s28;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.5955,-1.6456,0;-2.2606,-3.7017,0;2.1627,4.8001,0;3.9304,-2.7685,0;2.5056,3.8607,0;1.1787,4.9786,0;2.9456,-2.5945,0;4.578,-2.0065,0;1.858,3.092,0;.5311,4.2098,0;2.605,-1.6487,0;4.2373,-1.0608,0;;.8674,3.2626,0;3.2491,-.8771,0;-1.9203,-2.7613,0;.8674,1.5126,0;1.7348,0,0;-1.58,-1.821,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;.0487,-2.4104,0;-1.6164,-4.4665,0;-3.245,-3.8771,0;2.1642,5.3001,0;2.6552,4.8864,0;4.3623,-3.0204,0;3.7583,-3.238,0;2.9386,4.1107,0;2.8266,3.4774,0;.7464,5.2298,0;1.3515,5.4477,0;2.9449,-3.0945,0;2.453,-2.6801,0;5.0121,-1.7584,0;4.8973,-2.3912,0;2.291,2.842,0;1.6879,2.6218,0;.0966,3.9624,0;.2112,4.5941,0;2.1716,-1.8981,0;2.2834,-1.2659,0;4.241,-.5608,0;4.7302,-.9766,0;-.4925,.0864,0;.3747,3.1777,0;3.4226,-.4082,0;-1.4501,-2.9315,0;-2.3904,-2.5912,0;-1.9021,-1.4386,0;-3.4152,-4.3473,0;
Duplicates	DB11682_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11682_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11682_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11682_t0.sdf