CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195082 (108277)

Formula C₁₁H₁₀N₂O

MW 186.21

InChIKey QPOIDCHBWLGFGU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 1.6359

PSA 46.01

MR 53.5958

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.24049

PM7_Total_Energy_ev -2152.94844

PM7_Electronic_Energy_ev -11894.00351

PM7_Dipole_Debye 4.47358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.584

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 219.33

PM7_COSMO_Volue_cubic_ang 225.13

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 9.584

PM7_Energy_Gap_ev 8.703

PM7_Global_Hardness_ev 4.3515

PM7_Global_Softness_ev 0.2298058140870964

PM7_Chemical_Potential_ev -5.2325

PM7_Electronigativity_ev 5.2325

PM7_Back_Donation_Energy_ev -1.087875

PM7_Electrophilicity_ev 3.1459331552338274

OPENEYE_Name (4-pyrimidin-5-ylphenyl)methanol

SMILES c1cc(ccc1c2cncnc2)CO

Canonical_SMILES OCc1ccc(cc1)c1cncnc1

InChI 1/C11H10N2O/c14-7-9-1-3-10(4-2-9)11-5-12-8-13-6-11/h1-6,8,14H,7H2

InChI_3D 1S/C11H10N2O/c14-7-9-1-3-10(4-2-9)11-5-12-8-13-6-11/h1-6,8,14H,7H2

AuxInfo 1/0/N:3,4,1,2,5,6,11,7,10,8,9,12,13,14/E:(1,2)(3,4)(5,6)(12,13)/rA:24nCCCCCCCCCCCNNOHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6s8;s3d4;s10;s5d7;d6s7;s11;s1;s2;s3;s4;s5;s6;s7;s11;s11;s14;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7309,-2.005,0;-2.6005,-.5037,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;;-2.605,-1.5088,0;-3.4703,-2.01,0;.8674,1.5126,0;1.7348,0,0;-4.3357,-2.5112,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.505,0;-3.0331,-.253,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-3.2197,-2.4427,0;-3.7209,-1.5773,0;-4.335,-3.0112,0;

Duplicates ChEBI195082

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195082.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195082.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195082.sdf

Formula	C₁₁H₁₀N₂O
MW	186.21
InChIKey	QPOIDCHBWLGFGU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	1.6359
PSA	46.01
MR	53.5958
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.24049
PM7_Total_Energy_ev	-2152.94844
PM7_Electronic_Energy_ev	-11894.00351
PM7_Dipole_Debye	4.47358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.584
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	219.33
PM7_COSMO_Volue_cubic_ang	225.13
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	9.584
PM7_Energy_Gap_ev	8.703
PM7_Global_Hardness_ev	4.3515
PM7_Global_Softness_ev	0.2298058140870964
PM7_Chemical_Potential_ev	-5.2325
PM7_Electronigativity_ev	5.2325
PM7_Back_Donation_Energy_ev	-1.087875
PM7_Electrophilicity_ev	3.1459331552338274
OPENEYE_Name	(4-pyrimidin-5-ylphenyl)methanol
SMILES	c1cc(ccc1c2cncnc2)CO
Canonical_SMILES	OCc1ccc(cc1)c1cncnc1
InChI	1/C11H10N2O/c14-7-9-1-3-10(4-2-9)11-5-12-8-13-6-11/h1-6,8,14H,7H2
InChI_3D	1S/C11H10N2O/c14-7-9-1-3-10(4-2-9)11-5-12-8-13-6-11/h1-6,8,14H,7H2
AuxInfo	1/0/N:3,4,1,2,5,6,11,7,10,8,9,12,13,14/E:(1,2)(3,4)(5,6)(12,13)/rA:24nCCCCCCCCCCCNNOHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6s8;s3d4;s10;s5d7;d6s7;s11;s1;s2;s3;s4;s5;s6;s7;s11;s11;s14;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7309,-2.005,0;-2.6005,-.5037,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;;-2.605,-1.5088,0;-3.4703,-2.01,0;.8674,1.5126,0;1.7348,0,0;-4.3357,-2.5112,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.505,0;-3.0331,-.253,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-3.2197,-2.4427,0;-3.7209,-1.5773,0;-4.335,-3.0112,0;
Duplicates	ChEBI195082
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195082.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195082.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195082.sdf