CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13823_p7 (11627)

Formula C₁₄H₁₇N₅O₃

MW 303.32

InChIKey JOHZPMXAZQZXHR-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

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 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.67

logP 0.5272

PSA 104.93

MR 89.1477

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.97988

PM7_Total_Energy_ev -3761.98413

PM7_Electronic_Energy_ev -27185.28563

PM7_Dipole_Debye 47.06966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.792

PM7_LUMO_Energy_ev -2.393

PM7_COSMO_Area_square_ang 309.96

PM7_COSMO_Volue_cubic_ang 347.59

PM7_Electron_Affinity_ev 2.393

PM7_Ionization_Energy_ev 6.792

PM7_Energy_Gap_ev 4.399

PM7_Global_Hardness_ev 2.1995

PM7_Global_Softness_ev 0.4546487838145033

PM7_Chemical_Potential_ev -4.5925

PM7_Electronigativity_ev 4.5925

PM7_Back_Donation_Energy_ev -0.549875

PM7_Electrophilicity_ev 4.794511536712889

OPENEYE_Name 8-ethyl-5-oxo-2-piperazin-4-ium-1-yl-pyrido[2,3-d]pyrimidine-6-carboxylate

SMILES c1c2c(nc(n1)N3CC[NH2+]CC3)n(cc(c2=O)C(=O)[O-])CC

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CC[NH2+]CC1

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/h15H

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)/p+1

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:m/E:m/rA:39nCCCCCCCCCCCCCCNNN+NNOOO-HHHHHHHHHHHHHHHHH/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;s17;/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;-5.2057,-2.0072,0;-6.0752,-.5061,0;-4.3359,-1.5034,0;-5.2055,-.0023,0;-.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;-4.883,-2.3891,0;-5.525,-2.3919,0;-6.5678,-.5917,0;-6.246,-.0361,0;-3.8438,-1.415,0;-4.1638,-1.9729,0;-5.527,.3806,0;-4.8839,.3806,0;-.3712,-2.5012,0;-1.3712,-2.501,0;-.8713,-3.0011,0;-.3711,-1.5012,0;-1.3711,-1.501,0;-6.249,-1.9814,0;-6.5719,-1.4239,0;

Duplicates DB13823_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13823_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13823_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13823_p7.sdf

Formula	C₁₄H₁₇N₅O₃
MW	303.32
InChIKey	JOHZPMXAZQZXHR-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
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	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.67
logP	0.5272
PSA	104.93
MR	89.1477
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.97988
PM7_Total_Energy_ev	-3761.98413
PM7_Electronic_Energy_ev	-27185.28563
PM7_Dipole_Debye	47.06966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.792
PM7_LUMO_Energy_ev	-2.393
PM7_COSMO_Area_square_ang	309.96
PM7_COSMO_Volue_cubic_ang	347.59
PM7_Electron_Affinity_ev	2.393
PM7_Ionization_Energy_ev	6.792
PM7_Energy_Gap_ev	4.399
PM7_Global_Hardness_ev	2.1995
PM7_Global_Softness_ev	0.4546487838145033
PM7_Chemical_Potential_ev	-4.5925
PM7_Electronigativity_ev	4.5925
PM7_Back_Donation_Energy_ev	-0.549875
PM7_Electrophilicity_ev	4.794511536712889
OPENEYE_Name	8-ethyl-5-oxo-2-piperazin-4-ium-1-yl-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILES	c1c2c(nc(n1)N3CC[NH2+]CC3)n(cc(c2=O)C(=O)[O-])CC
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CC[NH2+]CC1
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/h15H
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)/p+1
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:m/E:m/rA:39nCCCCCCCCCCCCCCNNN+NNOOO-HHHHHHHHHHHHHHHHH/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;s17;/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;-5.2057,-2.0072,0;-6.0752,-.5061,0;-4.3359,-1.5034,0;-5.2055,-.0023,0;-.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;-4.883,-2.3891,0;-5.525,-2.3919,0;-6.5678,-.5917,0;-6.246,-.0361,0;-3.8438,-1.415,0;-4.1638,-1.9729,0;-5.527,.3806,0;-4.8839,.3806,0;-.3712,-2.5012,0;-1.3712,-2.501,0;-.8713,-3.0011,0;-.3711,-1.5012,0;-1.3711,-1.501,0;-6.249,-1.9814,0;-6.5719,-1.4239,0;
Duplicates	DB13823_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13823_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13823_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13823_p7.sdf