CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3040_s0 (986)

Formula C₁₃H₁₃NO₃

MW 231.25

InChIKey QNFFPPFWSLEYPQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.2738

PSA 72.72

MR 65.4425

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.71429

PM7_Total_Energy_ev -2843.78375

PM7_Electronic_Energy_ev -17802.41443

PM7_Dipole_Debye 4.87738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.208

PM7_LUMO_Energy_ev -0.572

PM7_COSMO_Area_square_ang 250.89

PM7_COSMO_Volue_cubic_ang 269.66

PM7_Electron_Affinity_ev 0.572

PM7_Ionization_Energy_ev 8.208

PM7_Energy_Gap_ev 7.636

PM7_Global_Hardness_ev 3.818

PM7_Global_Softness_ev 0.26191723415400736

PM7_Chemical_Potential_ev -4.39

PM7_Electronigativity_ev 4.39

PM7_Back_Donation_Energy_ev -0.9545

PM7_Electrophilicity_ev 2.5238475641697224

OPENEYE_Name 3-[(~{S})-anilino(hydroxy)methyl]benzene-1,2-diol

SMILES c1ccc(cc1)NC(c2cccc(c2O)O)O

Canonical_SMILES O[C@@H](c1cccc(c1O)O)Nc1ccccc1

InChI 1/C13H13NO3/c15-11-8-4-7-10(12(11)16)13(17)14-9-5-2-1-3-6-9/h1-8,13-17H

InChI_3D 1S/C13H13NO3/c15-11-8-4-7-10(12(11)16)13(17)14-9-5-2-1-3-6-9/h1-8,13-17H/t13-/m0/s1

AuxInfo 1/0/N:1,2,3,4,6,7,5,8,10,9,11,12,13,14,15,16,17/E:(2,3)(5,6)/rA:30cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s9;s10s13;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;1.5142,5.889,0;1.0142,5.023,0;-.8675,1.5027,0;.8675,1.5027,0;1.0193,6.758,0;.009,5.0259,0;0,2.0104,0;.0141,6.7609,0;-.4962,5.8949,0;-.866,3.5104,0;0,3.0104,0;-.4808,7.6299,0;-1.4962,5.8979,0;-1.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.0142,5.8875,0;1.2635,4.5896,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2712,7.1899,0;-1.116,3.0774,0;.433,3.2604,0;-.9808,7.6328,0;-1.7449,6.3316,0;-2.1651,3.7604,0;

Duplicates ChEBI3040_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3040_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3040_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3040_s0.sdf

Formula	C₁₃H₁₃NO₃
MW	231.25
InChIKey	QNFFPPFWSLEYPQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.2738
PSA	72.72
MR	65.4425
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.71429
PM7_Total_Energy_ev	-2843.78375
PM7_Electronic_Energy_ev	-17802.41443
PM7_Dipole_Debye	4.87738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.208
PM7_LUMO_Energy_ev	-0.572
PM7_COSMO_Area_square_ang	250.89
PM7_COSMO_Volue_cubic_ang	269.66
PM7_Electron_Affinity_ev	0.572
PM7_Ionization_Energy_ev	8.208
PM7_Energy_Gap_ev	7.636
PM7_Global_Hardness_ev	3.818
PM7_Global_Softness_ev	0.26191723415400736
PM7_Chemical_Potential_ev	-4.39
PM7_Electronigativity_ev	4.39
PM7_Back_Donation_Energy_ev	-0.9545
PM7_Electrophilicity_ev	2.5238475641697224
OPENEYE_Name	3-[(~{S})-anilino(hydroxy)methyl]benzene-1,2-diol
SMILES	c1ccc(cc1)NC(c2cccc(c2O)O)O
Canonical_SMILES	O[C@@H](c1cccc(c1O)O)Nc1ccccc1
InChI	1/C13H13NO3/c15-11-8-4-7-10(12(11)16)13(17)14-9-5-2-1-3-6-9/h1-8,13-17H
InChI_3D	1S/C13H13NO3/c15-11-8-4-7-10(12(11)16)13(17)14-9-5-2-1-3-6-9/h1-8,13-17H/t13-/m0/s1
AuxInfo	1/0/N:1,2,3,4,6,7,5,8,10,9,11,12,13,14,15,16,17/E:(2,3)(5,6)/rA:30cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s9;s10s13;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;1.5142,5.889,0;1.0142,5.023,0;-.8675,1.5027,0;.8675,1.5027,0;1.0193,6.758,0;.009,5.0259,0;0,2.0104,0;.0141,6.7609,0;-.4962,5.8949,0;-.866,3.5104,0;0,3.0104,0;-.4808,7.6299,0;-1.4962,5.8979,0;-1.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.0142,5.8875,0;1.2635,4.5896,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2712,7.1899,0;-1.116,3.0774,0;.433,3.2604,0;-.9808,7.6328,0;-1.7449,6.3316,0;-2.1651,3.7604,0;
Duplicates	ChEBI3040_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3040_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3040_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3040_s0.sdf