CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106085_p0 (6383)

Formula C₂₀H₂₇NO₃

MW 329.44

InChIKey IILIVCVVZSPCRP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 2.5185

PSA 41.93

MR 96.6688

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.45574

PM7_Total_Energy_ev -3891.46352

PM7_Electronic_Energy_ev -33288.51018

PM7_Dipole_Debye 3.52058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.295

PM7_LUMO_Energy_ev 0.275

PM7_COSMO_Area_square_ang 342.94

PM7_COSMO_Volue_cubic_ang 410.86

PM7_Electron_Affinity_ev -0.275

PM7_Ionization_Energy_ev 8.295

PM7_Energy_Gap_ev 8.57

PM7_Global_Hardness_ev 4.285

PM7_Global_Softness_ev 0.23337222870478413

PM7_Chemical_Potential_ev -4.01

PM7_Electronigativity_ev 4.01

PM7_Back_Donation_Energy_ev -1.07125

PM7_Electrophilicity_ev 1.8763243873978996

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

SMILES c1cc2c(c(c1)OC)OC3C24CCN(CC4CCC3O)CC5CC5

Canonical_SMILES COc1cccc2c1O[C@@H]1[C@@]32CCN(C[C@@H]3CC[C@@H]1O)CC1CC1

InChI 1/C20H27NO3/c1-23-17-4-2-3-15-18(17)24-19-16(22)8-7-14-12-21(11-13-5-6-13)10-9-20(14,15)19/h2-4,13-14,16,19,22H,5-12H2,1H3

InChI_3D 1S/C20H27NO3/c1-23-17-4-2-3-15-18(17)24-19-16(22)8-7-14-12-21(11-13-5-6-13)10-9-20(14,15)19/h2-4,13-14,16,19,22H,5-12H2,1H3/t14-,16-,19-,20-/m0/s1

AuxInfo 1/0/N:19,1,2,3,8,9,7,10,11,12,20,13,15,14,4,17,6,5,16,18,21,23,24,22/E:(5,6)/rA:51cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s8;s7;;s11;;s7s13;s8s9;;s10s16;s4s11s14s16;;s15;s12s13s20;s5s16;s17;s6s19;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;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;-4.2527,2.5929,0;;1,0,0;-5.0189,3.2354,0;-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;-4.8457,4.2203,0;-3.1398,3.9201,0;-3.0188,7.361,0;-.841,1.9926,0;-1.6073,2.6351,0;-3.5318,5.49,0;-6.5957,4.2196,0;-2.0574,7.0857,0;-.1308,4.7323,0;-1.2095,3.69,0;-.4942,6.1876,0;-4.0025,2.16,0;-4.6356,2.2714,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-5.2688,2.8023,0;-5.4889,3.4062,0;-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;-2.8433,3.1064,0;.8831,1.1895,0;-4.2536,4.9222,0;-4.9327,4.7126,0;-3.1564,6.8803,0;-2.8811,7.8417,0;-3.4995,7.4986,0;-1.1622,1.6095,0;-.5197,2.3757,0;-6.8458,4.6526,0;

Duplicates CHEMBL106085_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106085_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106085_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106085_p0.sdf

Formula	C₂₀H₂₇NO₃
MW	329.44
InChIKey	IILIVCVVZSPCRP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	2.5185
PSA	41.93
MR	96.6688
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.45574
PM7_Total_Energy_ev	-3891.46352
PM7_Electronic_Energy_ev	-33288.51018
PM7_Dipole_Debye	3.52058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.295
PM7_LUMO_Energy_ev	0.275
PM7_COSMO_Area_square_ang	342.94
PM7_COSMO_Volue_cubic_ang	410.86
PM7_Electron_Affinity_ev	-0.275
PM7_Ionization_Energy_ev	8.295
PM7_Energy_Gap_ev	8.57
PM7_Global_Hardness_ev	4.285
PM7_Global_Softness_ev	0.23337222870478413
PM7_Chemical_Potential_ev	-4.01
PM7_Electronigativity_ev	4.01
PM7_Back_Donation_Energy_ev	-1.07125
PM7_Electrophilicity_ev	1.8763243873978996
OPENEYE_Name	(3~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-9-methoxy-1,2,4,4~{a},5,6,7,7~{a}-octahydrobenzofuro[3,2-e]isoquinolin-7-ol
SMILES	c1cc2c(c(c1)OC)OC3C24CCN(CC4CCC3O)CC5CC5
Canonical_SMILES	COc1cccc2c1O[C@@H]1[C@@]32CCN(C[C@@H]3CC[C@@H]1O)CC1CC1
InChI	1/C20H27NO3/c1-23-17-4-2-3-15-18(17)24-19-16(22)8-7-14-12-21(11-13-5-6-13)10-9-20(14,15)19/h2-4,13-14,16,19,22H,5-12H2,1H3
InChI_3D	1S/C20H27NO3/c1-23-17-4-2-3-15-18(17)24-19-16(22)8-7-14-12-21(11-13-5-6-13)10-9-20(14,15)19/h2-4,13-14,16,19,22H,5-12H2,1H3/t14-,16-,19-,20-/m0/s1
AuxInfo	1/0/N:19,1,2,3,8,9,7,10,11,12,20,13,15,14,4,17,6,5,16,18,21,23,24,22/E:(5,6)/rA:51cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s8;s7;;s11;;s7s13;s8s9;;s10s16;s4s11s14s16;;s15;s12s13s20;s5s16;s17;s6s19;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;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;-4.2527,2.5929,0;;1,0,0;-5.0189,3.2354,0;-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;-4.8457,4.2203,0;-3.1398,3.9201,0;-3.0188,7.361,0;-.841,1.9926,0;-1.6073,2.6351,0;-3.5318,5.49,0;-6.5957,4.2196,0;-2.0574,7.0857,0;-.1308,4.7323,0;-1.2095,3.69,0;-.4942,6.1876,0;-4.0025,2.16,0;-4.6356,2.2714,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-5.2688,2.8023,0;-5.4889,3.4062,0;-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;-2.8433,3.1064,0;.8831,1.1895,0;-4.2536,4.9222,0;-4.9327,4.7126,0;-3.1564,6.8803,0;-2.8811,7.8417,0;-3.4995,7.4986,0;-1.1622,1.6095,0;-.5197,2.3757,0;-6.8458,4.6526,0;
Duplicates	CHEMBL106085_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106085_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106085_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106085_p0.sdf