CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01447_s0_p0 (1626)

Formula C₁₀H₁₂N₂O

MW 176.22

InChIKey LJQBMYDFWFGESC-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 1.597

PSA 47.61

MR 54.5184

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.37806

PM7_Total_Energy_ev -2057.27417

PM7_Electronic_Energy_ev -11906.61939

PM7_Dipole_Debye 1.92667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev -0.042

PM7_COSMO_Area_square_ang 210.18

PM7_COSMO_Volue_cubic_ang 218.58

PM7_Electron_Affinity_ev 0.042

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 9.111

PM7_Global_Hardness_ev 4.5555

PM7_Global_Softness_ev 0.21951487213258697

PM7_Chemical_Potential_ev -4.5975

PM7_Electronigativity_ev 4.5975

PM7_Back_Donation_Energy_ev -1.138875

PM7_Electrophilicity_ev 2.3199436121172208

OPENEYE_Name (4~{R},5~{R})-4-methyl-5-phenyl-4,5-dihydrooxazol-2-amine

SMILES c1ccc(cc1)C2C(N=C(O2)N)C

Canonical_SMILES C[C@H]1N=C(O[C@@H]1c1ccccc1)N

InChI 1/C10H12N2O/c1-7-9(13-10(11)12-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H2,11,12)/f/h11H2

InChI_3D 1S/C10H12N2O/c1-7-9(13-10(11)12-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H2,11,12)/t7-,9+/m1/s1

AuxInfo 1/1/N:10,1,2,3,4,5,9,6,8,7,12,11,13/E:(3,4)(5,6)/F:m/E:m/rA:25cCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s9;d7s9;s7;s7s8;s1;s2;s3;s4;s5;s8;s9;s10;s10;s10;s12;s12;/rC:-1.8153,3.5569,0;-.8153,3.5612,0;-2.3167,2.6916,0;-.3115,2.6914,0;-1.8128,1.8218,0;-.8077,1.8172,0;1.3131,.9519,0;-.3065,.9519,0;;.1814,-1.7406,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-2.066,3.9895,0;-.5666,3.9949,0;-2.8167,2.6916,0;.1885,2.6935,0;-2.0635,1.3891,0;-.7634,.7488,0;-.4893,-.1031,0;.6787,-1.6888,0;-.3159,-1.7924,0;.2332,-2.2379,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates DB01447_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01447_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01447_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01447_s0_p0.sdf

Formula	C₁₀H₁₂N₂O
MW	176.22
InChIKey	LJQBMYDFWFGESC-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	1.597
PSA	47.61
MR	54.5184
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.37806
PM7_Total_Energy_ev	-2057.27417
PM7_Electronic_Energy_ev	-11906.61939
PM7_Dipole_Debye	1.92667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	-0.042
PM7_COSMO_Area_square_ang	210.18
PM7_COSMO_Volue_cubic_ang	218.58
PM7_Electron_Affinity_ev	0.042
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	9.111
PM7_Global_Hardness_ev	4.5555
PM7_Global_Softness_ev	0.21951487213258697
PM7_Chemical_Potential_ev	-4.5975
PM7_Electronigativity_ev	4.5975
PM7_Back_Donation_Energy_ev	-1.138875
PM7_Electrophilicity_ev	2.3199436121172208
OPENEYE_Name	(4~{R},5~{R})-4-methyl-5-phenyl-4,5-dihydrooxazol-2-amine
SMILES	c1ccc(cc1)C2C(N=C(O2)N)C
Canonical_SMILES	C[C@H]1N=C(O[C@@H]1c1ccccc1)N
InChI	1/C10H12N2O/c1-7-9(13-10(11)12-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H2,11,12)/f/h11H2
InChI_3D	1S/C10H12N2O/c1-7-9(13-10(11)12-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H2,11,12)/t7-,9+/m1/s1
AuxInfo	1/1/N:10,1,2,3,4,5,9,6,8,7,12,11,13/E:(3,4)(5,6)/F:m/E:m/rA:25cCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s9;d7s9;s7;s7s8;s1;s2;s3;s4;s5;s8;s9;s10;s10;s10;s12;s12;/rC:-1.8153,3.5569,0;-.8153,3.5612,0;-2.3167,2.6916,0;-.3115,2.6914,0;-1.8128,1.8218,0;-.8077,1.8172,0;1.3131,.9519,0;-.3065,.9519,0;;.1814,-1.7406,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-2.066,3.9895,0;-.5666,3.9949,0;-2.8167,2.6916,0;.1885,2.6935,0;-2.0635,1.3891,0;-.7634,.7488,0;-.4893,-.1031,0;.6787,-1.6888,0;-.3159,-1.7924,0;.2332,-2.2379,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	DB01447_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01447_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01447_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01447_s0_p0.sdf