CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07151_t0 (6533)

Formula C₁₇H₁₄N₂O₂

MW 278.31

InChIKey AZXKZZMGLACNIJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 2.3739

PSA 62.02

MR 89.802

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.14115

PM7_Total_Energy_ev -3238.76116

PM7_Electronic_Energy_ev -21869.52224

PM7_Dipole_Debye 7.4055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.487

PM7_LUMO_Energy_ev -1.415

PM7_COSMO_Area_square_ang 303.52

PM7_COSMO_Volue_cubic_ang 326.41

PM7_Electron_Affinity_ev 1.415

PM7_Ionization_Energy_ev 9.487

PM7_Energy_Gap_ev 8.072

PM7_Global_Hardness_ev 4.036

PM7_Global_Softness_ev 0.24777006937561943

PM7_Chemical_Potential_ev -5.451

PM7_Electronigativity_ev 5.451

PM7_Back_Donation_Energy_ev -1.009

PM7_Electrophilicity_ev 3.6810457135777996

OPENEYE_Name 4-(4-hydroxy-3-methyl-phenyl)-6-phenyl-5~{H}-pyrimidin-2-one

SMILES c1ccc(cc1)C2=NC(=O)N=C(C2)c3ccc(c(c3)C)O

Canonical_SMILES O=C1N=C(CC(=N1)c1ccccc1)c1ccc(c(c1)C)O

InChI 1/C17H14N2O2/c1-11-9-13(7-8-16(11)20)15-10-14(18-17(21)19-15)12-5-3-2-4-6-12/h2-9,20H,10H2,1H3

InChI_3D 1S/C17H14N2O2/c1-11-9-13(7-8-16(11)20)15-10-14(18-17(21)19-15)12-5-3-2-4-6-12/h2-9,20H,10H2,1H3

AuxInfo 1/0/N:17,1,2,3,4,5,6,7,8,16,11,9,10,13,14,12,15,18,19,21,20/E:(3,4)(5,6)/rA:35nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;s9;s10;;s13s14;s11;d13s15;d14s15;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s17;s21;/rC:-2.6114,2.5028,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;1.7349,-1.9951,0;1.7349,-3.0003,0;-.0001,-1.9951,0;-.8675,1.5026,0;.8674,-1.4976,0;-.0001,-3.0003,0;.8674,-3.508,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.8676,-3.4977,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-4.508,0;-3.0452,2.7515,0;-1.7504,3.5078,0;-3.0441,1.2521,0;-.4448,2.7602,0;-1.7395,.5026,0;2.1675,-1.7445,0;2.1686,-3.249,0;-.4328,-1.7445,0;-.1701,-.4702,0;-.4925,.0864,0;-.6189,-3.9315,0;-1.3013,-3.7465,0;-1.1163,-3.064,0;1.3004,-4.758,0;

Duplicates DB07151_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07151_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07151_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07151_t0.sdf

Formula	C₁₇H₁₄N₂O₂
MW	278.31
InChIKey	AZXKZZMGLACNIJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	2.3739
PSA	62.02
MR	89.802
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.14115
PM7_Total_Energy_ev	-3238.76116
PM7_Electronic_Energy_ev	-21869.52224
PM7_Dipole_Debye	7.4055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.487
PM7_LUMO_Energy_ev	-1.415
PM7_COSMO_Area_square_ang	303.52
PM7_COSMO_Volue_cubic_ang	326.41
PM7_Electron_Affinity_ev	1.415
PM7_Ionization_Energy_ev	9.487
PM7_Energy_Gap_ev	8.072
PM7_Global_Hardness_ev	4.036
PM7_Global_Softness_ev	0.24777006937561943
PM7_Chemical_Potential_ev	-5.451
PM7_Electronigativity_ev	5.451
PM7_Back_Donation_Energy_ev	-1.009
PM7_Electrophilicity_ev	3.6810457135777996
OPENEYE_Name	4-(4-hydroxy-3-methyl-phenyl)-6-phenyl-5~{H}-pyrimidin-2-one
SMILES	c1ccc(cc1)C2=NC(=O)N=C(C2)c3ccc(c(c3)C)O
Canonical_SMILES	O=C1N=C(CC(=N1)c1ccccc1)c1ccc(c(c1)C)O
InChI	1/C17H14N2O2/c1-11-9-13(7-8-16(11)20)15-10-14(18-17(21)19-15)12-5-3-2-4-6-12/h2-9,20H,10H2,1H3
InChI_3D	1S/C17H14N2O2/c1-11-9-13(7-8-16(11)20)15-10-14(18-17(21)19-15)12-5-3-2-4-6-12/h2-9,20H,10H2,1H3
AuxInfo	1/0/N:17,1,2,3,4,5,6,7,8,16,11,9,10,13,14,12,15,18,19,21,20/E:(3,4)(5,6)/rA:35nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;s9;s10;;s13s14;s11;d13s15;d14s15;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s17;s21;/rC:-2.6114,2.5028,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;1.7349,-1.9951,0;1.7349,-3.0003,0;-.0001,-1.9951,0;-.8675,1.5026,0;.8674,-1.4976,0;-.0001,-3.0003,0;.8674,-3.508,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.8676,-3.4977,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-4.508,0;-3.0452,2.7515,0;-1.7504,3.5078,0;-3.0441,1.2521,0;-.4448,2.7602,0;-1.7395,.5026,0;2.1675,-1.7445,0;2.1686,-3.249,0;-.4328,-1.7445,0;-.1701,-.4702,0;-.4925,.0864,0;-.6189,-3.9315,0;-1.3013,-3.7465,0;-1.1163,-3.064,0;1.3004,-4.758,0;
Duplicates	DB07151_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07151_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07151_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07151_t0.sdf