CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17065_p0 (13323)

Formula C₁₀H₁₃N₃

MW 175.23

InChIKey FNEHSHNEXMPCLJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 1.4281

PSA 37.81

MR 55.9537

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.37824

PM7_Total_Energy_ev -1961.40383

PM7_Electronic_Energy_ev -11173.31818

PM7_Dipole_Debye 2.96496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.56

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 222.34

PM7_COSMO_Volue_cubic_ang 227.82

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 9.56

PM7_Energy_Gap_ev 8.647

PM7_Global_Hardness_ev 4.3235

PM7_Global_Softness_ev 0.23129409043598936

PM7_Chemical_Potential_ev -5.2365

PM7_Electronigativity_ev 5.2365

PM7_Back_Donation_Energy_ev -1.080875

PM7_Electrophilicity_ev 3.1711497918353184

OPENEYE_Name 5-[(~{E})-2-[(3~{R})-pyrrolidin-3-yl]vinyl]pyrimidine

SMILES c1c(cncn1)C=CC2CCNC2

Canonical_SMILES C1NC[C@H](C1)/C=C/c1cncnc1

InChI 1/C10H13N3/c1(9-3-4-11-5-9)2-10-6-12-8-13-7-10/h1-2,6-9,11H,3-5H2

InChI_3D 1S/C10H13N3/c1(9-3-4-11-5-9)2-10-6-12-8-13-7-10/h1-2,6-9,11H,3-5H2/b2-1+/t9-/m0/s1

AuxInfo 1/0/N:6,5,7,8,9,1,2,3,10,4,13,11,12/E:(6,7)(12,13)/rA:26cCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:;;d1s2;s4;w5;;s7;;s6s7s9;s1d3;d2s3;s8s9;s1;s2;s3;s5;s6;s7;s7;s8;s8;s9;s9;s10;s13;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.8653,-.5012,0;-.864,-1.5012,0;-3.3308,-2.6876,0;-3.3284,-3.6875,0;-1.7878,-3.1873,0;-2.3783,-2.3783,0;.8674,1.5126,0;1.7348,0,0;-2.3782,-4.0001,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-1.2987,-.2518,0;-.4306,-1.7506,0;-3.4351,-2.1985,0;-3.828,-2.7406,0;-3.8257,-3.6354,0;-3.4332,-4.1764,0;-1.416,-3.5215,0;-1.4167,-2.8522,0;-2.5819,-1.9216,0;-2.2245,-4.4759,0;

Duplicates DB17065_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17065_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17065_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17065_p0.sdf

Formula	C₁₀H₁₃N₃
MW	175.23
InChIKey	FNEHSHNEXMPCLJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	1.4281
PSA	37.81
MR	55.9537
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.37824
PM7_Total_Energy_ev	-1961.40383
PM7_Electronic_Energy_ev	-11173.31818
PM7_Dipole_Debye	2.96496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.56
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	222.34
PM7_COSMO_Volue_cubic_ang	227.82
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	9.56
PM7_Energy_Gap_ev	8.647
PM7_Global_Hardness_ev	4.3235
PM7_Global_Softness_ev	0.23129409043598936
PM7_Chemical_Potential_ev	-5.2365
PM7_Electronigativity_ev	5.2365
PM7_Back_Donation_Energy_ev	-1.080875
PM7_Electrophilicity_ev	3.1711497918353184
OPENEYE_Name	5-[(~{E})-2-[(3~{R})-pyrrolidin-3-yl]vinyl]pyrimidine
SMILES	c1c(cncn1)C=CC2CCNC2
Canonical_SMILES	C1NC[C@H](C1)/C=C/c1cncnc1
InChI	1/C10H13N3/c1(9-3-4-11-5-9)2-10-6-12-8-13-7-10/h1-2,6-9,11H,3-5H2
InChI_3D	1S/C10H13N3/c1(9-3-4-11-5-9)2-10-6-12-8-13-7-10/h1-2,6-9,11H,3-5H2/b2-1+/t9-/m0/s1
AuxInfo	1/0/N:6,5,7,8,9,1,2,3,10,4,13,11,12/E:(6,7)(12,13)/rA:26cCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:;;d1s2;s4;w5;;s7;;s6s7s9;s1d3;d2s3;s8s9;s1;s2;s3;s5;s6;s7;s7;s8;s8;s9;s9;s10;s13;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.8653,-.5012,0;-.864,-1.5012,0;-3.3308,-2.6876,0;-3.3284,-3.6875,0;-1.7878,-3.1873,0;-2.3783,-2.3783,0;.8674,1.5126,0;1.7348,0,0;-2.3782,-4.0001,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-1.2987,-.2518,0;-.4306,-1.7506,0;-3.4351,-2.1985,0;-3.828,-2.7406,0;-3.8257,-3.6354,0;-3.4332,-4.1764,0;-1.416,-3.5215,0;-1.4167,-2.8522,0;-2.5819,-1.9216,0;-2.2245,-4.4759,0;
Duplicates	DB17065_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17065_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17065_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17065_p0.sdf