CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13744 (11527)

Formula C₁₄H₁₆N₄O₃

MW 288.31

InChIKey RCIMBBZXSXFZBV-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.67

logP 1.1748

PSA 88.32

MR 81.4683

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.94412

PM7_Total_Energy_ev -3566.2238

PM7_Electronic_Energy_ev -25086.01012

PM7_Dipole_Debye 8.41053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 298.17

PM7_COSMO_Volue_cubic_ang 331.07

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 8.164

PM7_Global_Hardness_ev 4.082

PM7_Global_Softness_ev 0.2449779519843214

PM7_Chemical_Potential_ev -4.944

PM7_Electronigativity_ev 4.944

PM7_Back_Donation_Energy_ev -1.0205

PM7_Electrophilicity_ev 2.9940146986771192

OPENEYE_Name 8-ethyl-5-oxo-2-pyrrolidin-1-yl-pyrido[2,3-d]pyrimidine-6-carboxylic acid

SMILES c1c2c(nc(n1)N3CCCC3)n(cc(c2=O)C(=O)O)CC

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCCC1

InChI 1/C14H16N4O3/c1-2-17-8-10(13(20)21)11(19)9-7-15-14(16-12(9)17)18-5-3-4-6-18/h7-8H,2-6H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C14H16N4O3/c1-2-17-8-10(13(20)21)11(19)9-7-15-14(16-12(9)17)18-5-3-4-6-18/h7-8H,2-6H2,1H3,(H,20,21)

AuxInfo 1/1/N:13,14,9,10,11,12,1,5,2,7,6,3,8,4,15,16,17,18,19,20,21/E:(3,4)(5,6)(20,21)/F:13,14,9,10,11,12,1,5,2,7,6,3,8,4,15,16,17,18,19,21,20/E:(3,4)(5,6)/rA:37nCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:d1;s2;;;s2;d5s6;s7;;s9;s9;s10;;s13;s1d4;d3s4;s3s5s14;s4s11s12;d6;d8;s8;s1;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s21;/rC:-2.6069,1.5113,0;-1.739,1.0035,0;-1.7377,-.0022,0;-3.4748,-.0022,0;;-.8736,1.5102,0;-.0013,1.0057,0;.8646,1.5059,0;-5.9265,-.8409,0;-5.4258,-1.7082,0;-5.2554,-.0996,0;-4.4456,-1.5025,0;-.8712,-2.5011,0;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;-.8763,2.5102,0;1.7308,1.0062,0;.8643,2.5059,0;-2.6069,2.0113,0;.433,-.2501,0;-6.3313,-1.1343,0;-6.2604,-.4687,0;-5.2721,-2.184,0;-5.8828,-1.9112,0;-5.6597,.1946,0;-5.0059,.3338,0;-3.9456,-1.503,0;-4.3943,-1.9998,0;-.3712,-2.5012,0;-1.3712,-2.501,0;-.8713,-3.0011,0;-.3711,-1.5012,0;-1.3711,-1.501,0;1.2973,2.756,0;

Duplicates DB13744

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13744.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13744.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13744.sdf

Formula	C₁₄H₁₆N₄O₃
MW	288.31
InChIKey	RCIMBBZXSXFZBV-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.67
logP	1.1748
PSA	88.32
MR	81.4683
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.94412
PM7_Total_Energy_ev	-3566.2238
PM7_Electronic_Energy_ev	-25086.01012
PM7_Dipole_Debye	8.41053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	298.17
PM7_COSMO_Volue_cubic_ang	331.07
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	8.164
PM7_Global_Hardness_ev	4.082
PM7_Global_Softness_ev	0.2449779519843214
PM7_Chemical_Potential_ev	-4.944
PM7_Electronigativity_ev	4.944
PM7_Back_Donation_Energy_ev	-1.0205
PM7_Electrophilicity_ev	2.9940146986771192
OPENEYE_Name	8-ethyl-5-oxo-2-pyrrolidin-1-yl-pyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILES	c1c2c(nc(n1)N3CCCC3)n(cc(c2=O)C(=O)O)CC
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCCC1
InChI	1/C14H16N4O3/c1-2-17-8-10(13(20)21)11(19)9-7-15-14(16-12(9)17)18-5-3-4-6-18/h7-8H,2-6H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C14H16N4O3/c1-2-17-8-10(13(20)21)11(19)9-7-15-14(16-12(9)17)18-5-3-4-6-18/h7-8H,2-6H2,1H3,(H,20,21)
AuxInfo	1/1/N:13,14,9,10,11,12,1,5,2,7,6,3,8,4,15,16,17,18,19,20,21/E:(3,4)(5,6)(20,21)/F:13,14,9,10,11,12,1,5,2,7,6,3,8,4,15,16,17,18,19,21,20/E:(3,4)(5,6)/rA:37nCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:d1;s2;;;s2;d5s6;s7;;s9;s9;s10;;s13;s1d4;d3s4;s3s5s14;s4s11s12;d6;d8;s8;s1;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s21;/rC:-2.6069,1.5113,0;-1.739,1.0035,0;-1.7377,-.0022,0;-3.4748,-.0022,0;;-.8736,1.5102,0;-.0013,1.0057,0;.8646,1.5059,0;-5.9265,-.8409,0;-5.4258,-1.7082,0;-5.2554,-.0996,0;-4.4456,-1.5025,0;-.8712,-2.5011,0;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;-.8763,2.5102,0;1.7308,1.0062,0;.8643,2.5059,0;-2.6069,2.0113,0;.433,-.2501,0;-6.3313,-1.1343,0;-6.2604,-.4687,0;-5.2721,-2.184,0;-5.8828,-1.9112,0;-5.6597,.1946,0;-5.0059,.3338,0;-3.9456,-1.503,0;-4.3943,-1.9998,0;-.3712,-2.5012,0;-1.3712,-2.501,0;-.8713,-3.0011,0;-.3711,-1.5012,0;-1.3711,-1.501,0;1.2973,2.756,0;
Duplicates	DB13744
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13744.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13744.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13744.sdf