CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16825_s0_t0 (5932)

Formula C₁₀H₁₃NO

MW 163.22

InChIKey WJOBFSVTSCWIDG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 1.8107

PSA 32.59

MR 50.6758

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.2042

PM7_Total_Energy_ev -1884.75258

PM7_Electronic_Energy_ev -10620.46033

PM7_Dipole_Debye 4.3904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.647

PM7_LUMO_Energy_ev 0.057

PM7_COSMO_Area_square_ang 206.17

PM7_COSMO_Volue_cubic_ang 217.77

PM7_Electron_Affinity_ev -0.057

PM7_Ionization_Energy_ev 9.647

PM7_Energy_Gap_ev 9.704

PM7_Global_Hardness_ev 4.852

PM7_Global_Softness_ev 0.20610057708161583

PM7_Chemical_Potential_ev -4.795

PM7_Electronigativity_ev 4.795

PM7_Back_Donation_Energy_ev -1.213

PM7_Electrophilicity_ev 2.369334810387469

OPENEYE_Name (1~{R},2~{E})-2-methylimino-1-phenyl-propan-1-ol

SMILES c1ccc(cc1)C(C(=NC)C)O

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

InChI 1/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-7,10,12H,1-2H3

InChI_3D 1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-7,10,12H,1-2H3/b11-8+/t10-/m0/s1

AuxInfo 1/0/N:8,9,1,2,3,4,5,7,6,10,11,12/E:(4,5)(6,7)/rA:25cCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6s7;w7s9;s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-.866,4.5104,0;.866,5.5104,0;0,3.0104,0;.866,4.5104,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;.366,5.5104,0;1.366,5.5104,0;.866,6.0104,0;-.5,3.0104,0;1.25,3.4434,0;

Duplicates ChEBI16825_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16825_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16825_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16825_s0_t0.sdf

Formula	C₁₀H₁₃NO
MW	163.22
InChIKey	WJOBFSVTSCWIDG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	1.8107
PSA	32.59
MR	50.6758
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.2042
PM7_Total_Energy_ev	-1884.75258
PM7_Electronic_Energy_ev	-10620.46033
PM7_Dipole_Debye	4.3904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.647
PM7_LUMO_Energy_ev	0.057
PM7_COSMO_Area_square_ang	206.17
PM7_COSMO_Volue_cubic_ang	217.77
PM7_Electron_Affinity_ev	-0.057
PM7_Ionization_Energy_ev	9.647
PM7_Energy_Gap_ev	9.704
PM7_Global_Hardness_ev	4.852
PM7_Global_Softness_ev	0.20610057708161583
PM7_Chemical_Potential_ev	-4.795
PM7_Electronigativity_ev	4.795
PM7_Back_Donation_Energy_ev	-1.213
PM7_Electrophilicity_ev	2.369334810387469
OPENEYE_Name	(1~{R},2~{E})-2-methylimino-1-phenyl-propan-1-ol
SMILES	c1ccc(cc1)C(C(=NC)C)O
Canonical_SMILES	O[C@@H](/C(=N/C)/C)c1ccccc1
InChI	1/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-7,10,12H,1-2H3
InChI_3D	1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-7,10,12H,1-2H3/b11-8+/t10-/m0/s1
AuxInfo	1/0/N:8,9,1,2,3,4,5,7,6,10,11,12/E:(4,5)(6,7)/rA:25cCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6s7;w7s9;s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-.866,4.5104,0;.866,5.5104,0;0,3.0104,0;.866,4.5104,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;.366,5.5104,0;1.366,5.5104,0;.866,6.0104,0;-.5,3.0104,0;1.25,3.4434,0;
Duplicates	ChEBI16825_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16825_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16825_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16825_s0_t0.sdf