CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183749_t1 (98531)

Formula C₁₁H₁₅NO₃

MW 209.24

InChIKey WOGMRUPEVNRRIA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 2.4883

PSA 58.89

MR 59.082

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.98697

PM7_Total_Energy_ev -2623.20659

PM7_Electronic_Energy_ev -15853.75636

PM7_Dipole_Debye 5.02304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.561

PM7_LUMO_Energy_ev -0.531

PM7_COSMO_Area_square_ang 239.17

PM7_COSMO_Volue_cubic_ang 264.99

PM7_Electron_Affinity_ev 0.531

PM7_Ionization_Energy_ev 8.561

PM7_Energy_Gap_ev 8.03

PM7_Global_Hardness_ev 4.015

PM7_Global_Softness_ev 0.24906600249066002

PM7_Chemical_Potential_ev -4.546

PM7_Electronigativity_ev 4.546

PM7_Back_Donation_Energy_ev -1.00375

PM7_Electrophilicity_ev 2.5736134495641343

OPENEYE_Name 2-methoxy-4-[(3~{R})-3-nitrosobutyl]phenol

SMILES c1cc(c(cc1CCC(C)N=O)OC)O

Canonical_SMILES O=N[C@@H](CCc1ccc(c(c1)OC)O)C

InChI 1/C11H15NO3/c1-8(12-14)3-4-9-5-6-10(13)11(7-9)15-2/h5-8,13H,3-4H2,1-2H3

InChI_3D 1S/C11H15NO3/c1-8(12-14)3-4-9-5-6-10(13)11(7-9)15-2/h5-8,13H,3-4H2,1-2H3/t8-/m1/s1

AuxInfo 1/0/N:8,9,11,10,1,2,3,7,4,5,6,12,13,14,15/rA:30cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4;s7s10;s7;s5;d12;s6s9;s1;s2;s3;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;4.3287,-1.5075,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;2.9621,-1.8716,0;-1.735,2.0001,0;3.4609,-2.7383,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.714,-.5736,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7582,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;-2.1673,1.7489,0;

Duplicates ChEBI183749_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183749_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183749_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183749_t1.sdf

Formula	C₁₁H₁₅NO₃
MW	209.24
InChIKey	WOGMRUPEVNRRIA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	2.4883
PSA	58.89
MR	59.082
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.98697
PM7_Total_Energy_ev	-2623.20659
PM7_Electronic_Energy_ev	-15853.75636
PM7_Dipole_Debye	5.02304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.561
PM7_LUMO_Energy_ev	-0.531
PM7_COSMO_Area_square_ang	239.17
PM7_COSMO_Volue_cubic_ang	264.99
PM7_Electron_Affinity_ev	0.531
PM7_Ionization_Energy_ev	8.561
PM7_Energy_Gap_ev	8.03
PM7_Global_Hardness_ev	4.015
PM7_Global_Softness_ev	0.24906600249066002
PM7_Chemical_Potential_ev	-4.546
PM7_Electronigativity_ev	4.546
PM7_Back_Donation_Energy_ev	-1.00375
PM7_Electrophilicity_ev	2.5736134495641343
OPENEYE_Name	2-methoxy-4-[(3~{R})-3-nitrosobutyl]phenol
SMILES	c1cc(c(cc1CCC(C)N=O)OC)O
Canonical_SMILES	O=N[C@@H](CCc1ccc(c(c1)OC)O)C
InChI	1/C11H15NO3/c1-8(12-14)3-4-9-5-6-10(13)11(7-9)15-2/h5-8,13H,3-4H2,1-2H3
InChI_3D	1S/C11H15NO3/c1-8(12-14)3-4-9-5-6-10(13)11(7-9)15-2/h5-8,13H,3-4H2,1-2H3/t8-/m1/s1
AuxInfo	1/0/N:8,9,11,10,1,2,3,7,4,5,6,12,13,14,15/rA:30cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4;s7s10;s7;s5;d12;s6s9;s1;s2;s3;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;4.3287,-1.5075,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;2.9621,-1.8716,0;-1.735,2.0001,0;3.4609,-2.7383,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.714,-.5736,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7582,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;-2.1673,1.7489,0;
Duplicates	ChEBI183749_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183749_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183749_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183749_t1.sdf