CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105383_s0_p7 (5584)

Formula C₁₀H₁₄NO₃

MW 196.23

InChIKey ICQJOAAZGCOTMT-WDSQIUMGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP -0.0465

PSA 77.33

MR 52.9701

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.27293

PM7_Total_Energy_ev -2482.55573

PM7_Electronic_Energy_ev -14670.72457

PM7_Dipole_Debye 15.30392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.628

PM7_LUMO_Energy_ev -3.796

PM7_COSMO_Area_square_ang 216.72

PM7_COSMO_Volue_cubic_ang 225.52

PM7_Electron_Affinity_ev 3.796

PM7_Ionization_Energy_ev 11.628

PM7_Energy_Gap_ev 7.832

PM7_Global_Hardness_ev 3.916

PM7_Global_Softness_ev 0.2553626149131767

PM7_Chemical_Potential_ev -7.712

PM7_Electronigativity_ev 7.712

PM7_Back_Donation_Energy_ev -0.979

PM7_Electrophilicity_ev 7.593838610827375

OPENEYE_Name [(1~{R})-6,7-dihydroxyisochroman-1-yl]methylammonium

SMILES c1c2c(cc(c1O)O)C(OCC2)C[NH3+]

Canonical_SMILES [NH3+]C[C@@H]1OCCc2c1cc(O)c(c2)O

InChI 1/C10H13NO3/c11-5-10-7-4-9(13)8(12)3-6(7)1-2-14-10/h3-4,10,12-13H,1-2,5,11H2/p+1/fC10H14NO3/h11H/q+1

InChI_3D 1S/C10H13NO3/c11-5-10-7-4-9(13)8(12)3-6(7)1-2-14-10/h3-4,10,12-13H,1-2,5,11H2/p+1/t10-/m0/s1

AuxInfo 1/1/N:7,8,1,2,10,3,4,5,6,9,11,13,14,12/F:m/rA:28cCCCCCCCCCCN+OOOHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s7;s4;s9;s10;s8s9;s5;s6;s1;s2;s7;s7;s8;s8;s9;s10;s10;s11;s11;s13;s14;s11;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;2.6052,1.5109,0;3.7315,2.8503,0;4.3751,3.6157,0;3.4774,1.0034,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;2.2833,1.8935,0;3.3488,3.1721,0;4.1142,2.5285,0;4.7578,3.2939,0;3.9924,3.9375,0;-.8646,-1.0013,0;-1.2998,1.2518,0;4.6969,3.9983,0;

Duplicates CHEMBL105383_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105383_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105383_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105383_s0_p7.sdf

Formula	C₁₀H₁₄NO₃
MW	196.23
InChIKey	ICQJOAAZGCOTMT-WDSQIUMGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	-0.0465
PSA	77.33
MR	52.9701
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.27293
PM7_Total_Energy_ev	-2482.55573
PM7_Electronic_Energy_ev	-14670.72457
PM7_Dipole_Debye	15.30392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.628
PM7_LUMO_Energy_ev	-3.796
PM7_COSMO_Area_square_ang	216.72
PM7_COSMO_Volue_cubic_ang	225.52
PM7_Electron_Affinity_ev	3.796
PM7_Ionization_Energy_ev	11.628
PM7_Energy_Gap_ev	7.832
PM7_Global_Hardness_ev	3.916
PM7_Global_Softness_ev	0.2553626149131767
PM7_Chemical_Potential_ev	-7.712
PM7_Electronigativity_ev	7.712
PM7_Back_Donation_Energy_ev	-0.979
PM7_Electrophilicity_ev	7.593838610827375
OPENEYE_Name	[(1~{R})-6,7-dihydroxyisochroman-1-yl]methylammonium
SMILES	c1c2c(cc(c1O)O)C(OCC2)C[NH3+]
Canonical_SMILES	[NH3+]C[C@@H]1OCCc2c1cc(O)c(c2)O
InChI	1/C10H13NO3/c11-5-10-7-4-9(13)8(12)3-6(7)1-2-14-10/h3-4,10,12-13H,1-2,5,11H2/p+1/fC10H14NO3/h11H/q+1
InChI_3D	1S/C10H13NO3/c11-5-10-7-4-9(13)8(12)3-6(7)1-2-14-10/h3-4,10,12-13H,1-2,5,11H2/p+1/t10-/m0/s1
AuxInfo	1/1/N:7,8,1,2,10,3,4,5,6,9,11,13,14,12/F:m/rA:28cCCCCCCCCCCN+OOOHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s7;s4;s9;s10;s8s9;s5;s6;s1;s2;s7;s7;s8;s8;s9;s10;s10;s11;s11;s13;s14;s11;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;2.6052,1.5109,0;3.7315,2.8503,0;4.3751,3.6157,0;3.4774,1.0034,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;2.2833,1.8935,0;3.3488,3.1721,0;4.1142,2.5285,0;4.7578,3.2939,0;3.9924,3.9375,0;-.8646,-1.0013,0;-1.2998,1.2518,0;4.6969,3.9983,0;
Duplicates	CHEMBL105383_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105383_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105383_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105383_s0_p7.sdf