CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105383_s0_p0 (5583)

Formula C₁₀H₁₃NO₃

MW 195.22

InChIKey ICQJOAAZGCOTMT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP 1.3706

PSA 75.71

MR 51.7124

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.99232

PM7_Total_Energy_ev -2475.58454

PM7_Electronic_Energy_ev -14362.16581

PM7_Dipole_Debye 3.33917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -0.303

PM7_COSMO_Area_square_ang 216.87

PM7_COSMO_Volue_cubic_ang 226.7

PM7_Electron_Affinity_ev 0.303

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -4.5585

PM7_Electronigativity_ev 4.5585

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 2.4415370990482903

OPENEYE_Name (1~{R})-1-(aminomethyl)isochromane-6,7-diol

SMILES c1c2c(cc(c1O)O)C(OCC2)CN

Canonical_SMILES NC[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

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/t10-/m0/s1

AuxInfo 1/0/N:7,8,1,2,10,3,4,5,6,9,11,13,14,12/rA:27cCCCCCCCCCCNOOOHHHHHHHHHHHHH/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;/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;3.2488,2.2763,0;3.8924,3.0416,0;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;2.8661,2.5981,0;3.6315,1.9545,0;3.7219,3.5117,0;4.3847,2.9543,0;-.8646,-1.0013,0;-1.2998,1.2518,0;

Duplicates CHEMBL105383_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105383_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105383_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105383_s0_p0.sdf

Formula	C₁₀H₁₃NO₃
MW	195.22
InChIKey	ICQJOAAZGCOTMT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	1.3706
PSA	75.71
MR	51.7124
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.99232
PM7_Total_Energy_ev	-2475.58454
PM7_Electronic_Energy_ev	-14362.16581
PM7_Dipole_Debye	3.33917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-0.303
PM7_COSMO_Area_square_ang	216.87
PM7_COSMO_Volue_cubic_ang	226.7
PM7_Electron_Affinity_ev	0.303
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-4.5585
PM7_Electronigativity_ev	4.5585
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	2.4415370990482903
OPENEYE_Name	(1~{R})-1-(aminomethyl)isochromane-6,7-diol
SMILES	c1c2c(cc(c1O)O)C(OCC2)CN
Canonical_SMILES	NC[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
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/t10-/m0/s1
AuxInfo	1/0/N:7,8,1,2,10,3,4,5,6,9,11,13,14,12/rA:27cCCCCCCCCCCNOOOHHHHHHHHHHHHH/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;/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;3.2488,2.2763,0;3.8924,3.0416,0;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;2.8661,2.5981,0;3.6315,1.9545,0;3.7219,3.5117,0;4.3847,2.9543,0;-.8646,-1.0013,0;-1.2998,1.2518,0;
Duplicates	CHEMBL105383_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105383_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105383_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105383_s0_p0.sdf