CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13670_p0 (11446)

Formula C₁₃H₁₆N₂O

MW 216.28

InChIKey VRYKTHBAWRESFI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 1.5129

PSA 35.83

MR 74.299

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.06685

PM7_Total_Energy_ev -2479.51497

PM7_Electronic_Energy_ev -15517.36437

PM7_Dipole_Debye 3.86705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.368

PM7_LUMO_Energy_ev -0.386

PM7_COSMO_Area_square_ang 261.63

PM7_COSMO_Volue_cubic_ang 274.07

PM7_Electron_Affinity_ev 0.386

PM7_Ionization_Energy_ev 8.368

PM7_Energy_Gap_ev 7.982

PM7_Global_Hardness_ev 3.991

PM7_Global_Softness_ev 0.2505637684790779

PM7_Chemical_Potential_ev -4.377

PM7_Electronigativity_ev 4.377

PM7_Back_Donation_Energy_ev -0.99775

PM7_Electrophilicity_ev 2.4001664996241545

OPENEYE_Name 3-[(~{E})-2-(1-methyl-5,6-dihydro-4~{H}-pyrimidin-2-yl)vinyl]phenol

SMILES c1cc(cc(c1)O)C=CC2=NCCCN2C

Canonical_SMILES Oc1cccc(c1)/C=C/C1=NCCCN1C

InChI 1/C13H16N2O/c1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h2,4-7,10,16H,3,8-9H2,1H3

InChI_3D 1S/C13H16N2O/c1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h2,4-7,10,16H,3,8-9H2,1H3/b7-6+

AuxInfo 1/0/N:13,1,10,2,3,8,9,11,12,4,5,6,7,14,15,16/rA:32nCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7w8;;s10;s10;;d7s11;s7s12s13;s6;s1;s2;s3;s4;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;/rC:6.0693,1.4901,0;5.1996,.9963,0;6.0737,2.4952,0;4.3387,2.5028,0;4.3343,1.4976,0;5.2084,3.0067,0;1.7348,1.0051,0;3.4668,1.0001,0;2.6023,1.5026,0;;.8674,-.4976,0;0,1.0051,0;.8674,2.5126,0;1.7348,0,0;.8674,1.5126,0;5.2127,4.0067,0;6.5009,1.2376,0;5.1975,.4963,0;6.5085,2.7421,0;3.906,2.7534,0;3.4654,.5001,0;2.6037,2.0026,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;5.6468,4.2548,0;

Duplicates DB13670_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13670_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13670_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13670_p0.sdf

Formula	C₁₃H₁₆N₂O
MW	216.28
InChIKey	VRYKTHBAWRESFI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	1.5129
PSA	35.83
MR	74.299
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.06685
PM7_Total_Energy_ev	-2479.51497
PM7_Electronic_Energy_ev	-15517.36437
PM7_Dipole_Debye	3.86705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.368
PM7_LUMO_Energy_ev	-0.386
PM7_COSMO_Area_square_ang	261.63
PM7_COSMO_Volue_cubic_ang	274.07
PM7_Electron_Affinity_ev	0.386
PM7_Ionization_Energy_ev	8.368
PM7_Energy_Gap_ev	7.982
PM7_Global_Hardness_ev	3.991
PM7_Global_Softness_ev	0.2505637684790779
PM7_Chemical_Potential_ev	-4.377
PM7_Electronigativity_ev	4.377
PM7_Back_Donation_Energy_ev	-0.99775
PM7_Electrophilicity_ev	2.4001664996241545
OPENEYE_Name	3-[(~{E})-2-(1-methyl-5,6-dihydro-4~{H}-pyrimidin-2-yl)vinyl]phenol
SMILES	c1cc(cc(c1)O)C=CC2=NCCCN2C
Canonical_SMILES	Oc1cccc(c1)/C=C/C1=NCCCN1C
InChI	1/C13H16N2O/c1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h2,4-7,10,16H,3,8-9H2,1H3
InChI_3D	1S/C13H16N2O/c1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h2,4-7,10,16H,3,8-9H2,1H3/b7-6+
AuxInfo	1/0/N:13,1,10,2,3,8,9,11,12,4,5,6,7,14,15,16/rA:32nCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7w8;;s10;s10;;d7s11;s7s12s13;s6;s1;s2;s3;s4;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;/rC:6.0693,1.4901,0;5.1996,.9963,0;6.0737,2.4952,0;4.3387,2.5028,0;4.3343,1.4976,0;5.2084,3.0067,0;1.7348,1.0051,0;3.4668,1.0001,0;2.6023,1.5026,0;;.8674,-.4976,0;0,1.0051,0;.8674,2.5126,0;1.7348,0,0;.8674,1.5126,0;5.2127,4.0067,0;6.5009,1.2376,0;5.1975,.4963,0;6.5085,2.7421,0;3.906,2.7534,0;3.4654,.5001,0;2.6037,2.0026,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;5.6468,4.2548,0;
Duplicates	DB13670_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13670_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13670_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13670_p0.sdf