CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6270_p7 (2744)

Formula C₁₀H₁₆NO₃

MW 198.24

InChIKey JWJCTZKFYGDABJ-NLTWQMRUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP -0.3726

PSA 66.3

MR 54.7582

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.54189

PM7_Total_Energy_ev -2509.33822

PM7_Electronic_Energy_ev -14792.61273

PM7_Dipole_Debye 14.75845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.536

PM7_LUMO_Energy_ev -3.935

PM7_COSMO_Area_square_ang 241.09

PM7_COSMO_Volue_cubic_ang 248.64

PM7_Electron_Affinity_ev 3.935

PM7_Ionization_Energy_ev 11.536

PM7_Energy_Gap_ev 7.601

PM7_Global_Hardness_ev 3.8005

PM7_Global_Softness_ev 0.26312327325351925

PM7_Chemical_Potential_ev -7.7355

PM7_Electronigativity_ev 7.7355

PM7_Back_Donation_Energy_ev -0.950125

PM7_Electrophilicity_ev 7.872379982896987

OPENEYE_Name [(2~{R})-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)ethyl]-methyl-ammonium

SMILES c1cc(c(cc1C(C[NH2+]C)O)OC)O

Canonical_SMILES C[NH2+]C[C@@H](c1ccc(c(c1)OC)O)O

InChI 1/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3/p+1/fC10H16NO3/h11H/q+1

InChI_3D 1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3/p+1/t9-/m0/s1

AuxInfo 1/1/N:7,8,1,2,3,9,4,5,10,6,11,12,13,14/F:m/rA:30cCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4s9;s7s9;s5;s10;s6s8;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s13;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.9777,-1.8835,0;.866,3.5104,0;3.2471,-.881,0;2.3818,-.3797,0;4.1124,-1.3822,0;-1.735,2.0001,0;2.883,.4856,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.2283,-1.4508,0;4.727,-2.3161,0;5.4103,-2.1341,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.4977,-.4483,0;2.9964,-1.3136,0;2.1311,-.8123,0;3.8617,-1.8149,0;-2.1673,1.7489,0;3.383,.4849,0;4.363,-.9496,0;

Duplicates ChEBI6270_p7;ChEBI89633_s0_p7;ChEBI189646

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6270_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6270_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6270_p7.sdf

Formula	C₁₀H₁₆NO₃
MW	198.24
InChIKey	JWJCTZKFYGDABJ-NLTWQMRUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	-0.3726
PSA	66.3
MR	54.7582
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.54189
PM7_Total_Energy_ev	-2509.33822
PM7_Electronic_Energy_ev	-14792.61273
PM7_Dipole_Debye	14.75845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.536
PM7_LUMO_Energy_ev	-3.935
PM7_COSMO_Area_square_ang	241.09
PM7_COSMO_Volue_cubic_ang	248.64
PM7_Electron_Affinity_ev	3.935
PM7_Ionization_Energy_ev	11.536
PM7_Energy_Gap_ev	7.601
PM7_Global_Hardness_ev	3.8005
PM7_Global_Softness_ev	0.26312327325351925
PM7_Chemical_Potential_ev	-7.7355
PM7_Electronigativity_ev	7.7355
PM7_Back_Donation_Energy_ev	-0.950125
PM7_Electrophilicity_ev	7.872379982896987
OPENEYE_Name	[(2~{R})-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)ethyl]-methyl-ammonium
SMILES	c1cc(c(cc1C(C[NH2+]C)O)OC)O
Canonical_SMILES	C[NH2+]C[C@@H](c1ccc(c(c1)OC)O)O
InChI	1/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3/p+1/fC10H16NO3/h11H/q+1
InChI_3D	1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3/p+1/t9-/m0/s1
AuxInfo	1/1/N:7,8,1,2,3,9,4,5,10,6,11,12,13,14/F:m/rA:30cCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4s9;s7s9;s5;s10;s6s8;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s13;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.9777,-1.8835,0;.866,3.5104,0;3.2471,-.881,0;2.3818,-.3797,0;4.1124,-1.3822,0;-1.735,2.0001,0;2.883,.4856,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.2283,-1.4508,0;4.727,-2.3161,0;5.4103,-2.1341,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.4977,-.4483,0;2.9964,-1.3136,0;2.1311,-.8123,0;3.8617,-1.8149,0;-2.1673,1.7489,0;3.383,.4849,0;4.363,-.9496,0;
Duplicates	ChEBI6270_p7;ChEBI89633_s0_p7;ChEBI189646
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6270_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6270_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6270_p7.sdf