CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104042_p0 (4166)

Formula C₁₉H₂₅NO₂

MW 299.41

InChIKey SQZBAUUHDXMUTO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.2447

PSA 32.7

MR 91.038

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.36783

PM7_Total_Energy_ev -3446.76934

PM7_Electronic_Energy_ev -28598.81099

PM7_Dipole_Debye 2.6657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev 0.106

PM7_COSMO_Area_square_ang 316.53

PM7_COSMO_Volue_cubic_ang 376.31

PM7_Electron_Affinity_ev -0.106

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 8.702

PM7_Global_Hardness_ev 4.351

PM7_Global_Softness_ev 0.22983222247759136

PM7_Chemical_Potential_ev -4.245

PM7_Electronigativity_ev 4.245

PM7_Back_Donation_Energy_ev -1.08775

PM7_Electrophilicity_ev 2.070791197425879

OPENEYE_Name (3~{R},4~{a}~{R},7~{a}~{S},12~{b}~{S})-3-(cyclopropylmethyl)-1,2,4,4~{a},5,6,7,7~{a}-octahydrobenzofuro[3,2-e]isoquinolin-9-ol

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

Canonical_SMILES Oc1cccc2c1O[C@@H]1[C@@]32CCN(C[C@@H]3CCC1)CC1CC1

InChI 1/C19H25NO2/c21-16-5-2-4-15-18(16)22-17-6-1-3-14-12-20(11-13-7-8-13)10-9-19(14,15)17/h2,4-5,13-14,17,21H,1,3,6-12H2

InChI_3D 1S/C19H25NO2/c21-16-5-2-4-15-18(16)22-17-6-1-3-14-12-20(11-13-7-8-13)10-9-19(14,15)17/h2,4-5,13-14,17,21H,1,3,6-12H2/t14-,17-,19-/m0/s1

AuxInfo 1/0/N:7,1,8,2,3,11,9,10,12,13,19,14,16,15,4,6,17,5,18,20,22,21/E:(7,8)/rA:47cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s7;;s9;s7;;s12;;s8s14;s9s10;s11;s4s12s15s17;s16;s13s14s19;s5s17;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s22;/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;-5.019,3.2354,0;-4.2527,2.5929,0;;1,0,0;-4.8457,4.2203,0;-2.2002,4.2625,0;-1.434,3.62,0;-2.5468,2.2927,0;-3.3131,2.9353,0;.5,.8682,0;-3.9061,4.5626,0;-3.1398,3.9201,0;-.841,1.9926,0;-1.6073,2.6351,0;-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;-5.3457,4.2201,0;-4.9327,4.7126,0;-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;-3.6962,3.2565,0;.8831,1.1895,0;-4.2536,4.9222,0;-1.1622,1.6095,0;-.5197,2.3757,0;-2.5381,7.2233,0;

Duplicates CHEMBL104042_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104042_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104042_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104042_p0.sdf

Formula	C₁₉H₂₅NO₂
MW	299.41
InChIKey	SQZBAUUHDXMUTO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.2447
PSA	32.7
MR	91.038
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.36783
PM7_Total_Energy_ev	-3446.76934
PM7_Electronic_Energy_ev	-28598.81099
PM7_Dipole_Debye	2.6657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	0.106
PM7_COSMO_Area_square_ang	316.53
PM7_COSMO_Volue_cubic_ang	376.31
PM7_Electron_Affinity_ev	-0.106
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	8.702
PM7_Global_Hardness_ev	4.351
PM7_Global_Softness_ev	0.22983222247759136
PM7_Chemical_Potential_ev	-4.245
PM7_Electronigativity_ev	4.245
PM7_Back_Donation_Energy_ev	-1.08775
PM7_Electrophilicity_ev	2.070791197425879
OPENEYE_Name	(3~{R},4~{a}~{R},7~{a}~{S},12~{b}~{S})-3-(cyclopropylmethyl)-1,2,4,4~{a},5,6,7,7~{a}-octahydrobenzofuro[3,2-e]isoquinolin-9-ol
SMILES	c1cc2c(c(c1)O)OC3C24CCN(CC4CCC3)CC5CC5
Canonical_SMILES	Oc1cccc2c1O[C@@H]1[C@@]32CCN(C[C@@H]3CCC1)CC1CC1
InChI	1/C19H25NO2/c21-16-5-2-4-15-18(16)22-17-6-1-3-14-12-20(11-13-7-8-13)10-9-19(14,15)17/h2,4-5,13-14,17,21H,1,3,6-12H2
InChI_3D	1S/C19H25NO2/c21-16-5-2-4-15-18(16)22-17-6-1-3-14-12-20(11-13-7-8-13)10-9-19(14,15)17/h2,4-5,13-14,17,21H,1,3,6-12H2/t14-,17-,19-/m0/s1
AuxInfo	1/0/N:7,1,8,2,3,11,9,10,12,13,19,14,16,15,4,6,17,5,18,20,22,21/E:(7,8)/rA:47cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s7;;s9;s7;;s12;;s8s14;s9s10;s11;s4s12s15s17;s16;s13s14s19;s5s17;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s22;/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;-5.019,3.2354,0;-4.2527,2.5929,0;;1,0,0;-4.8457,4.2203,0;-2.2002,4.2625,0;-1.434,3.62,0;-2.5468,2.2927,0;-3.3131,2.9353,0;.5,.8682,0;-3.9061,4.5626,0;-3.1398,3.9201,0;-.841,1.9926,0;-1.6073,2.6351,0;-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;-5.3457,4.2201,0;-4.9327,4.7126,0;-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;-3.6962,3.2565,0;.8831,1.1895,0;-4.2536,4.9222,0;-1.1622,1.6095,0;-.5197,2.3757,0;-2.5381,7.2233,0;
Duplicates	CHEMBL104042_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104042_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104042_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104042_p0.sdf