CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106027_p0 (6316)

Formula C₁₉H₂₃NO₃

MW 313.4

InChIKey XPJMFYKZWMSEIT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.4237

PSA 49.77

MR 91.238

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.914

PM7_Total_Energy_ev -3714.67736

PM7_Electronic_Energy_ev -30321.82646

PM7_Dipole_Debye 4.83766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -0.082

PM7_COSMO_Area_square_ang 322.39

PM7_COSMO_Volue_cubic_ang 384.68

PM7_Electron_Affinity_ev 0.082

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 8.642

PM7_Global_Hardness_ev 4.321

PM7_Global_Softness_ev 0.23142791020597084

PM7_Chemical_Potential_ev -4.403

PM7_Electronigativity_ev 4.403

PM7_Back_Donation_Energy_ev -1.08025

PM7_Electrophilicity_ev 2.2432780606341125

OPENEYE_Name (3~{R},4~{a}~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-9-hydroxy-2,4,4~{a},5,6,7~{a}-hexahydro-1~{H}-benzofuro[3,2-e]isoquinolin-7-one

SMILES c1cc2c(c(c1)O)OC3C24CCN(CC4CCC3=O)CC5CC5

Canonical_SMILES O=C1CC[C@@H]2[C@@]3([C@H]1Oc1c3cccc1O)CCN(C2)CC1CC1

InChI 1/C19H23NO3/c21-15-3-1-2-14-17(15)23-18-16(22)7-6-13-11-20(10-12-4-5-12)9-8-19(13,14)18/h1-3,12-13,18,21H,4-11H2

InChI_3D 1S/C19H23NO3/c21-15-3-1-2-14-17(15)23-18-16(22)7-6-13-11-20(10-12-4-5-12)9-8-19(13,14)18/h1-3,12-13,18,21H,4-11H2/t13-,18-,19-/m0/s1

AuxInfo 1/0/N:1,2,3,10,11,9,8,12,13,19,14,17,16,4,6,7,5,15,18,20,23,21,22/E:(4,5)/rA:46cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s7;s8;;s10;;s12;;s7;s9s14;s10s11;s4s12s15s16;s17;s13s14s19;d7;s5s15;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s23;/rC:-.6115,4.87,0;-1.3306,4.1751,0;-.8538,5.8402,0;-2.292,4.4504,0;-2.5342,5.4206,0;-1.8151,6.1155,0;-4.8457,4.2203,0;-5.019,3.2354,0;-4.2527,2.5929,0;;1,0,0;-2.2002,4.2625,0;-1.434,3.62,0;-2.5468,2.2927,0;-3.9061,4.5626,0;-3.3131,2.9353,0;.5,.8682,0;-3.1398,3.9201,0;-.841,1.9926,0;-1.6073,2.6351,0;-5.6119,4.8628,0;-3.5318,5.49,0;-2.0574,7.0857,0;-.1308,4.7323,0;-1.2095,3.69,0;-.4942,6.1876,0;-5.2688,2.8023,0;-5.4889,3.4062,0;-4.0025,2.16,0;-4.6356,2.2714,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-2.4504,4.6954,0;-1.8173,4.584,0;-1.1841,4.0531,0;-.9641,3.4491,0;-2.2967,1.8598,0;-2.9297,1.9712,0;-4.2536,4.9222,0;-3.6962,3.2565,0;.8831,1.1895,0;-1.1622,1.6095,0;-.5197,2.3757,0;-2.5381,7.2233,0;

Duplicates CHEMBL106027_p0;CHEMBL106910_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106027_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106027_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106027_p0.sdf

Formula	C₁₉H₂₃NO₃
MW	313.4
InChIKey	XPJMFYKZWMSEIT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.4237
PSA	49.77
MR	91.238
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.914
PM7_Total_Energy_ev	-3714.67736
PM7_Electronic_Energy_ev	-30321.82646
PM7_Dipole_Debye	4.83766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-0.082
PM7_COSMO_Area_square_ang	322.39
PM7_COSMO_Volue_cubic_ang	384.68
PM7_Electron_Affinity_ev	0.082
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	8.642
PM7_Global_Hardness_ev	4.321
PM7_Global_Softness_ev	0.23142791020597084
PM7_Chemical_Potential_ev	-4.403
PM7_Electronigativity_ev	4.403
PM7_Back_Donation_Energy_ev	-1.08025
PM7_Electrophilicity_ev	2.2432780606341125
OPENEYE_Name	(3~{R},4~{a}~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-9-hydroxy-2,4,4~{a},5,6,7~{a}-hexahydro-1~{H}-benzofuro[3,2-e]isoquinolin-7-one
SMILES	c1cc2c(c(c1)O)OC3C24CCN(CC4CCC3=O)CC5CC5
Canonical_SMILES	O=C1CC[C@@H]2[C@@]3([C@H]1Oc1c3cccc1O)CCN(C2)CC1CC1
InChI	1/C19H23NO3/c21-15-3-1-2-14-17(15)23-18-16(22)7-6-13-11-20(10-12-4-5-12)9-8-19(13,14)18/h1-3,12-13,18,21H,4-11H2
InChI_3D	1S/C19H23NO3/c21-15-3-1-2-14-17(15)23-18-16(22)7-6-13-11-20(10-12-4-5-12)9-8-19(13,14)18/h1-3,12-13,18,21H,4-11H2/t13-,18-,19-/m0/s1
AuxInfo	1/0/N:1,2,3,10,11,9,8,12,13,19,14,17,16,4,6,7,5,15,18,20,23,21,22/E:(4,5)/rA:46cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s7;s8;;s10;;s12;;s7;s9s14;s10s11;s4s12s15s16;s17;s13s14s19;d7;s5s15;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s23;/rC:-.6115,4.87,0;-1.3306,4.1751,0;-.8538,5.8402,0;-2.292,4.4504,0;-2.5342,5.4206,0;-1.8151,6.1155,0;-4.8457,4.2203,0;-5.019,3.2354,0;-4.2527,2.5929,0;;1,0,0;-2.2002,4.2625,0;-1.434,3.62,0;-2.5468,2.2927,0;-3.9061,4.5626,0;-3.3131,2.9353,0;.5,.8682,0;-3.1398,3.9201,0;-.841,1.9926,0;-1.6073,2.6351,0;-5.6119,4.8628,0;-3.5318,5.49,0;-2.0574,7.0857,0;-.1308,4.7323,0;-1.2095,3.69,0;-.4942,6.1876,0;-5.2688,2.8023,0;-5.4889,3.4062,0;-4.0025,2.16,0;-4.6356,2.2714,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-2.4504,4.6954,0;-1.8173,4.584,0;-1.1841,4.0531,0;-.9641,3.4491,0;-2.2967,1.8598,0;-2.9297,1.9712,0;-4.2536,4.9222,0;-3.6962,3.2565,0;.8831,1.1895,0;-1.1622,1.6095,0;-.5197,2.3757,0;-2.5381,7.2233,0;
Duplicates	CHEMBL106027_p0;CHEMBL106910_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106027_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106027_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106027_p0.sdf