CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103700_s0_p0 (3809)

Formula C₁₁H₁₅NO₃

MW 209.24

InChIKey GPVJAXJRAZVITB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 2.0139

PSA 53.71

MR 56.2844

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.31951

PM7_Total_Energy_ev -2624.55793

PM7_Electronic_Energy_ev -16061.85957

PM7_Dipole_Debye 2.4134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.438

PM7_LUMO_Energy_ev -0.1

PM7_COSMO_Area_square_ang 237.31

PM7_COSMO_Volue_cubic_ang 257.31

PM7_Electron_Affinity_ev 0.1

PM7_Ionization_Energy_ev 8.438

PM7_Energy_Gap_ev 8.338

PM7_Global_Hardness_ev 4.169

PM7_Global_Softness_ev 0.23986567522187574

PM7_Chemical_Potential_ev -4.269

PM7_Electronigativity_ev 4.269

PM7_Back_Donation_Energy_ev -1.04225

PM7_Electrophilicity_ev 2.1856993283761095

OPENEYE_Name (2~{S})-1-(6-methoxy-1,3-benzodioxol-5-yl)propan-2-amine

SMILES c1c(c(cc2c1OCO2)OC)CC(C)N

Canonical_SMILES COc1cc2OCOc2cc1C[C@@H](N)C

InChI 1/C11H15NO3/c1-7(12)3-8-4-10-11(15-6-14-10)5-9(8)13-2/h4-5,7H,3,6,12H2,1-2H3

InChI_3D 1S/C11H15NO3/c1-7(12)3-8-4-10-11(15-6-14-10)5-9(8)13-2/h4-5,7H,3,6,12H2,1-2H3/t7-/m0/s1

AuxInfo 1/0/N:8,9,10,1,2,7,11,3,6,4,5,12,15,13,14/rA:30cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;;;s3;s8s10;s11;s4s7;s5s7;s6s9;s1;s2;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;/rC:.868,.5079,0;.868,-1.5037,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;3.2858,-.5036,0;-3.253,1.8655,0;-.8639,-2.507,0;-1.5181,.8706,0;-2.3856,1.3681,0;-2.883,.5006,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-3.5018,1.4318,0;-3.0043,2.2993,0;-3.6868,2.1143,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;-1.7668,.4368,0;-1.2693,1.3043,0;-2.1368,1.8018,0;-3.383,.4991,0;-2.6318,.0683,0;

Duplicates CHEMBL103700_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103700_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103700_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103700_s0_p0.sdf

Formula	C₁₁H₁₅NO₃
MW	209.24
InChIKey	GPVJAXJRAZVITB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	2.0139
PSA	53.71
MR	56.2844
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.31951
PM7_Total_Energy_ev	-2624.55793
PM7_Electronic_Energy_ev	-16061.85957
PM7_Dipole_Debye	2.4134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.438
PM7_LUMO_Energy_ev	-0.1
PM7_COSMO_Area_square_ang	237.31
PM7_COSMO_Volue_cubic_ang	257.31
PM7_Electron_Affinity_ev	0.1
PM7_Ionization_Energy_ev	8.438
PM7_Energy_Gap_ev	8.338
PM7_Global_Hardness_ev	4.169
PM7_Global_Softness_ev	0.23986567522187574
PM7_Chemical_Potential_ev	-4.269
PM7_Electronigativity_ev	4.269
PM7_Back_Donation_Energy_ev	-1.04225
PM7_Electrophilicity_ev	2.1856993283761095
OPENEYE_Name	(2~{S})-1-(6-methoxy-1,3-benzodioxol-5-yl)propan-2-amine
SMILES	c1c(c(cc2c1OCO2)OC)CC(C)N
Canonical_SMILES	COc1cc2OCOc2cc1C[C@@H](N)C
InChI	1/C11H15NO3/c1-7(12)3-8-4-10-11(15-6-14-10)5-9(8)13-2/h4-5,7H,3,6,12H2,1-2H3
InChI_3D	1S/C11H15NO3/c1-7(12)3-8-4-10-11(15-6-14-10)5-9(8)13-2/h4-5,7H,3,6,12H2,1-2H3/t7-/m0/s1
AuxInfo	1/0/N:8,9,10,1,2,7,11,3,6,4,5,12,15,13,14/rA:30cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;;;s3;s8s10;s11;s4s7;s5s7;s6s9;s1;s2;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;/rC:.868,.5079,0;.868,-1.5037,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;3.2858,-.5036,0;-3.253,1.8655,0;-.8639,-2.507,0;-1.5181,.8706,0;-2.3856,1.3681,0;-2.883,.5006,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-3.5018,1.4318,0;-3.0043,2.2993,0;-3.6868,2.1143,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;-1.7668,.4368,0;-1.2693,1.3043,0;-2.1368,1.8018,0;-3.383,.4991,0;-2.6318,.0683,0;
Duplicates	CHEMBL103700_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103700_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103700_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103700_s0_p0.sdf