CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13823_p0 (11626)

Formula C₁₄H₁₇N₅O₃

MW 303.32

InChIKey JOHZPMXAZQZXHR-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.04

logP 0.313

PSA 100.35

MR 88.185

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.20713

PM7_Total_Energy_ev -3765.50644

PM7_Electronic_Energy_ev -27147.98982

PM7_Dipole_Debye 7.56598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.17

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 308.82

PM7_COSMO_Volue_cubic_ang 345.62

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 9.17

PM7_Energy_Gap_ev 8.194

PM7_Global_Hardness_ev 4.097

PM7_Global_Softness_ev 0.24408103490358798

PM7_Chemical_Potential_ev -5.073

PM7_Electronigativity_ev 5.073

PM7_Back_Donation_Energy_ev -1.02425

PM7_Electrophilicity_ev 3.14075286795216

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

SMILES c1c2c(nc(n1)N3CCNCC3)n(cc(c2=O)C(=O)O)CC

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCNCC1

InChI 1/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22)

AuxInfo 1/1/N:13,14,9,10,11,12,1,5,2,7,6,3,8,4,17,15,16,18,19,20,21,22/E:(3,4)(5,6)(21,22)/F:13,14,9,10,11,12,1,5,2,7,6,3,8,4,17,15,16,18,19,20,22,21/E:(3,4)(5,6)/rA:39nCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s2;d5s6;s7;;;s9;s10;;s13;s1d4;d3s4;s9s10;s3s5s14;s4s11s12;d6;d8;s8;s1;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s17;s22;/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;-6.0838,-.511,0;-5.2142,-2.0122,0;-5.214,-.0072,0;-4.3445,-1.5084,0;-.8712,-2.5011,0;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-6.0796,-1.511,0;-.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;-6.5759,-.5994,0;-6.2559,-.0416,0;-4.8926,-2.395,0;-5.5358,-2.395,0;-5.5367,.3747,0;-4.8947,.3775,0;-3.8519,-1.4227,0;-4.1737,-1.9783,0;-.3712,-2.5012,0;-1.3712,-2.501,0;-.8713,-3.0011,0;-.3711,-1.5012,0;-1.3711,-1.501,0;-6.5122,-1.7616,0;1.2973,2.756,0;

Duplicates DB13823_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13823_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13823_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13823_p0.sdf

Formula	C₁₄H₁₇N₅O₃
MW	303.32
InChIKey	JOHZPMXAZQZXHR-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.04
logP	0.313
PSA	100.35
MR	88.185
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.20713
PM7_Total_Energy_ev	-3765.50644
PM7_Electronic_Energy_ev	-27147.98982
PM7_Dipole_Debye	7.56598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.17
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	308.82
PM7_COSMO_Volue_cubic_ang	345.62
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	9.17
PM7_Energy_Gap_ev	8.194
PM7_Global_Hardness_ev	4.097
PM7_Global_Softness_ev	0.24408103490358798
PM7_Chemical_Potential_ev	-5.073
PM7_Electronigativity_ev	5.073
PM7_Back_Donation_Energy_ev	-1.02425
PM7_Electrophilicity_ev	3.14075286795216
OPENEYE_Name	8-ethyl-5-oxo-2-piperazin-1-yl-pyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILES	c1c2c(nc(n1)N3CCNCC3)n(cc(c2=O)C(=O)O)CC
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCNCC1
InChI	1/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22)
AuxInfo	1/1/N:13,14,9,10,11,12,1,5,2,7,6,3,8,4,17,15,16,18,19,20,21,22/E:(3,4)(5,6)(21,22)/F:13,14,9,10,11,12,1,5,2,7,6,3,8,4,17,15,16,18,19,20,22,21/E:(3,4)(5,6)/rA:39nCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s2;d5s6;s7;;;s9;s10;;s13;s1d4;d3s4;s9s10;s3s5s14;s4s11s12;d6;d8;s8;s1;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s17;s22;/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;-6.0838,-.511,0;-5.2142,-2.0122,0;-5.214,-.0072,0;-4.3445,-1.5084,0;-.8712,-2.5011,0;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-6.0796,-1.511,0;-.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;-6.5759,-.5994,0;-6.2559,-.0416,0;-4.8926,-2.395,0;-5.5358,-2.395,0;-5.5367,.3747,0;-4.8947,.3775,0;-3.8519,-1.4227,0;-4.1737,-1.9783,0;-.3712,-2.5012,0;-1.3712,-2.501,0;-.8713,-3.0011,0;-.3711,-1.5012,0;-1.3711,-1.501,0;-6.5122,-1.7616,0;1.2973,2.756,0;
Duplicates	DB13823_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13823_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13823_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13823_p0.sdf