CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5862_s0_p0 (2544)

Formula C₁₁H₁₂N₂O₂

MW 204.23

InChIKey HPMRFMKYPGXPEP-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 0.5925

PSA 42.85

MR 63.3467

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.37475

PM7_Total_Energy_ev -2474.77399

PM7_Electronic_Energy_ev -14904.20447

PM7_Dipole_Debye 3.38

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev 0.026

PM7_COSMO_Area_square_ang 226.26

PM7_COSMO_Volue_cubic_ang 234.79

PM7_Electron_Affinity_ev -0.026

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 8.951

PM7_Global_Hardness_ev 4.4755

PM7_Global_Softness_ev 0.22343872193051056

PM7_Chemical_Potential_ev -4.4495

PM7_Electronigativity_ev 4.4495

PM7_Back_Donation_Energy_ev -1.118875

PM7_Electrophilicity_ev 2.2118255222880125

OPENEYE_Name 2-[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]-4,5-dihydro-1~{H}-imidazole

SMILES c1ccc2c(c1)OCC(O2)C3=NCCN3

Canonical_SMILES C1CN=C(N1)[C@@H]1COc2c(O1)cccc2

InChI 1/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)/f/h12H

InChI_3D 1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)/t10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,9,10,5,6,11,7,12,13,14,15/E:(5,6)(12,13)/F:1,2,3,4,9,8,10,5,6,11,7,13,12,14,15/rA:27cCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s7s10;d7s8;s7s9;s5s10;s6s11;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s13;/rC:6.5579,.9743,0;6.4197,1.9705,0;5.7681,.352,0;5.4915,2.3442,0;4.8386,.7356,0;4.6991,1.7316,0;1.3131,.9519,0;;-.3065,.9519,0;3.1177,.4945,0;2.9782,1.4905,0;1.0014,0,0;.5007,1.5426,0;4.0511,.1147,0;3.772,2.1066,0;7.0218,.7876,0;6.8137,2.2782,0;5.8369,-.1433,0;5.423,2.8395,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;3.0129,.0056,0;2.6181,.5125,0;2.7444,1.9325,0;.4999,2.0426,0;

Duplicates ChEBI5862_s0_p0;ChEBI51053_p0;ChEBI51054_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5862_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5862_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5862_s0_p0.sdf

Formula	C₁₁H₁₂N₂O₂
MW	204.23
InChIKey	HPMRFMKYPGXPEP-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	0.5925
PSA	42.85
MR	63.3467
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.37475
PM7_Total_Energy_ev	-2474.77399
PM7_Electronic_Energy_ev	-14904.20447
PM7_Dipole_Debye	3.38
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	0.026
PM7_COSMO_Area_square_ang	226.26
PM7_COSMO_Volue_cubic_ang	234.79
PM7_Electron_Affinity_ev	-0.026
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	8.951
PM7_Global_Hardness_ev	4.4755
PM7_Global_Softness_ev	0.22343872193051056
PM7_Chemical_Potential_ev	-4.4495
PM7_Electronigativity_ev	4.4495
PM7_Back_Donation_Energy_ev	-1.118875
PM7_Electrophilicity_ev	2.2118255222880125
OPENEYE_Name	2-[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]-4,5-dihydro-1~{H}-imidazole
SMILES	c1ccc2c(c1)OCC(O2)C3=NCCN3
Canonical_SMILES	C1CN=C(N1)[C@@H]1COc2c(O1)cccc2
InChI	1/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)/f/h12H
InChI_3D	1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)/t10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,9,10,5,6,11,7,12,13,14,15/E:(5,6)(12,13)/F:1,2,3,4,9,8,10,5,6,11,7,13,12,14,15/rA:27cCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s7s10;d7s8;s7s9;s5s10;s6s11;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s13;/rC:6.5579,.9743,0;6.4197,1.9705,0;5.7681,.352,0;5.4915,2.3442,0;4.8386,.7356,0;4.6991,1.7316,0;1.3131,.9519,0;;-.3065,.9519,0;3.1177,.4945,0;2.9782,1.4905,0;1.0014,0,0;.5007,1.5426,0;4.0511,.1147,0;3.772,2.1066,0;7.0218,.7876,0;6.8137,2.2782,0;5.8369,-.1433,0;5.423,2.8395,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;3.0129,.0056,0;2.6181,.5125,0;2.7444,1.9325,0;.4999,2.0426,0;
Duplicates	ChEBI5862_s0_p0;ChEBI51053_p0;ChEBI51054_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5862_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5862_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5862_s0_p0.sdf