CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5862_s0_p7 (2545)

Formula C₁₁H₁₃N₂O₂

MW 205.24

InChIKey HPMRFMKYPGXPEP-DWFZWXTINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 0.8067

PSA 54.34

MR 64.3094

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.45379

PM7_Total_Energy_ev -2481.942

PM7_Electronic_Energy_ev -15252.27996

PM7_Dipole_Debye 11.42136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.971

PM7_LUMO_Energy_ev -4.733

PM7_COSMO_Area_square_ang 229.09

PM7_COSMO_Volue_cubic_ang 237.07

PM7_Electron_Affinity_ev 4.733

PM7_Ionization_Energy_ev 11.971

PM7_Energy_Gap_ev 7.238

PM7_Global_Hardness_ev 3.619

PM7_Global_Softness_ev 0.27631942525559544

PM7_Chemical_Potential_ev -8.352

PM7_Electronigativity_ev 8.352

PM7_Back_Donation_Energy_ev -0.90475

PM7_Electrophilicity_ev 9.637455650732246

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

SMILES c1ccc2c(c1)OCC(O2)C3=[NH+]CCN3

Canonical_SMILES C1C[NH]=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)/p+1/fC11H13N2O2/h12-13H/q+1

InChI_3D 1S/C11H13N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10,12-13H,5-7H2/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:m/E:m/rA:28cCCCCCCCCCCCN+NOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s7s10;d7s8;s7s9;s5s10;s6s11;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s13;s12;/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;1.2948,-.4048,0;

Duplicates ChEBI5862_s0_p7;ChEBI51053_p7;ChEBI51054_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5862_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5862_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5862_s0_p7.sdf

Formula	C₁₁H₁₃N₂O₂
MW	205.24
InChIKey	HPMRFMKYPGXPEP-DWFZWXTINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	0.8067
PSA	54.34
MR	64.3094
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.45379
PM7_Total_Energy_ev	-2481.942
PM7_Electronic_Energy_ev	-15252.27996
PM7_Dipole_Debye	11.42136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.971
PM7_LUMO_Energy_ev	-4.733
PM7_COSMO_Area_square_ang	229.09
PM7_COSMO_Volue_cubic_ang	237.07
PM7_Electron_Affinity_ev	4.733
PM7_Ionization_Energy_ev	11.971
PM7_Energy_Gap_ev	7.238
PM7_Global_Hardness_ev	3.619
PM7_Global_Softness_ev	0.27631942525559544
PM7_Chemical_Potential_ev	-8.352
PM7_Electronigativity_ev	8.352
PM7_Back_Donation_Energy_ev	-0.90475
PM7_Electrophilicity_ev	9.637455650732246
OPENEYE_Name	2-[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]-4,5-dihydro-1~{H}-imidazol-3-ium
SMILES	c1ccc2c(c1)OCC(O2)C3=[NH+]CCN3
Canonical_SMILES	C1C[NH]=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)/p+1/fC11H13N2O2/h12-13H/q+1
InChI_3D	1S/C11H13N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10,12-13H,5-7H2/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:m/E:m/rA:28cCCCCCCCCCCCN+NOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s7s10;d7s8;s7s9;s5s10;s6s11;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s13;s12;/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;1.2948,-.4048,0;
Duplicates	ChEBI5862_s0_p7;ChEBI51053_p7;ChEBI51054_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5862_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5862_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5862_s0_p7.sdf