CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102347_p0 (2504)

Formula C₁₂H₁₇NO₃

MW 223.27

InChIKey GGGQVCBWGWDHMQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

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 1.03

logP 1.8402

PSA 53.71

MR 61.2504

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.35055

PM7_Total_Energy_ev -2774.32207

PM7_Electronic_Energy_ev -17949.56442

PM7_Dipole_Debye 4.23968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev 0.198

PM7_COSMO_Area_square_ang 255.57

PM7_COSMO_Volue_cubic_ang 273.14

PM7_Electron_Affinity_ev -0.198

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 8.699

PM7_Global_Hardness_ev 4.3495

PM7_Global_Softness_ev 0.22991148407862974

PM7_Chemical_Potential_ev -4.1515

PM7_Electronigativity_ev 4.1515

PM7_Back_Donation_Energy_ev -1.087375

PM7_Electrophilicity_ev 1.9812567249109092

OPENEYE_Name 2-(6,7-dimethoxy-2,3-dihydrobenzofuran-4-yl)ethanamine

SMILES c1c(c2c(c(c1OC)OC)OCC2)CCN

Canonical_SMILES NCCc1cc(OC)c(c2c1CCO2)OC

InChI 1/C12H17NO3/c1-14-10-7-8(3-5-13)9-4-6-16-11(9)12(10)15-2/h7H,3-6,13H2,1-2H3

InChI_3D 1S/C12H17NO3/c1-14-10-7-8(3-5-13)9-4-6-16-11(9)12(10)15-2/h7H,3-6,13H2,1-2H3

AuxInfo 1/0/N:9,10,11,7,12,8,1,3,2,5,4,6,13,15,16,14/rA:33nCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4d5;s2;s7;;;s3;s11;s12;s4s8;s5s9;s6s10;s1;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;-1.732,1.0007,0;1.734,3.0138,0;.8675,-1.4978,0;.867,-2.4978,0;.8664,-3.4978,0;2.6938,1.3169,0;-.8675,1.5032,0;.868,2.5138,0;-.4327,-.2506,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;1.3675,-1.4981,0;.3675,-1.4975,0;1.367,-2.4981,0;.367,-2.4975,0;1.2993,-3.748,0;.4333,-3.7476,0;

Duplicates CHEMBL102347_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102347_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102347_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102347_p0.sdf

Formula	C₁₂H₁₇NO₃
MW	223.27
InChIKey	GGGQVCBWGWDHMQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
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	1.03
logP	1.8402
PSA	53.71
MR	61.2504
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.35055
PM7_Total_Energy_ev	-2774.32207
PM7_Electronic_Energy_ev	-17949.56442
PM7_Dipole_Debye	4.23968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	0.198
PM7_COSMO_Area_square_ang	255.57
PM7_COSMO_Volue_cubic_ang	273.14
PM7_Electron_Affinity_ev	-0.198
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	8.699
PM7_Global_Hardness_ev	4.3495
PM7_Global_Softness_ev	0.22991148407862974
PM7_Chemical_Potential_ev	-4.1515
PM7_Electronigativity_ev	4.1515
PM7_Back_Donation_Energy_ev	-1.087375
PM7_Electrophilicity_ev	1.9812567249109092
OPENEYE_Name	2-(6,7-dimethoxy-2,3-dihydrobenzofuran-4-yl)ethanamine
SMILES	c1c(c2c(c(c1OC)OC)OCC2)CCN
Canonical_SMILES	NCCc1cc(OC)c(c2c1CCO2)OC
InChI	1/C12H17NO3/c1-14-10-7-8(3-5-13)9-4-6-16-11(9)12(10)15-2/h7H,3-6,13H2,1-2H3
InChI_3D	1S/C12H17NO3/c1-14-10-7-8(3-5-13)9-4-6-16-11(9)12(10)15-2/h7H,3-6,13H2,1-2H3
AuxInfo	1/0/N:9,10,11,7,12,8,1,3,2,5,4,6,13,15,16,14/rA:33nCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4d5;s2;s7;;;s3;s11;s12;s4s8;s5s9;s6s10;s1;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;-1.732,1.0007,0;1.734,3.0138,0;.8675,-1.4978,0;.867,-2.4978,0;.8664,-3.4978,0;2.6938,1.3169,0;-.8675,1.5032,0;.868,2.5138,0;-.4327,-.2506,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;1.3675,-1.4981,0;.3675,-1.4975,0;1.367,-2.4981,0;.367,-2.4975,0;1.2993,-3.748,0;.4333,-3.7476,0;
Duplicates	CHEMBL102347_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102347_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102347_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102347_p0.sdf