CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106085_p7 (6384)

Formula C₂₀H₂₈NO₃

MW 330.45

InChIKey IILIVCVVZSPCRP-AZMLWQELNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 2.7327

PSA 43.13

MR 97.6315

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.00059

PM7_Total_Energy_ev -3898.86181

PM7_Electronic_Energy_ev -33739.3852

PM7_Dipole_Debye 12.92603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.927

PM7_LUMO_Energy_ev -3.644

PM7_COSMO_Area_square_ang 344.44

PM7_COSMO_Volue_cubic_ang 416.85

PM7_Electron_Affinity_ev 3.644

PM7_Ionization_Energy_ev 10.927

PM7_Energy_Gap_ev 7.283

PM7_Global_Hardness_ev 3.6415

PM7_Global_Softness_ev 0.27461211039406835

PM7_Chemical_Potential_ev -7.2855

PM7_Electronigativity_ev 7.2855

PM7_Back_Donation_Energy_ev -0.910375

PM7_Electrophilicity_ev 7.288000858162845

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

SMILES c1cc2c(c(c1)OC)OC3C24CC[NH+](CC4CCC3O)CC5CC5

Canonical_SMILES COc1cccc2c1O[C@@H]1[C@@]32CC[N@@H+](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/p+1/fC20H28NO3/h21H/q+1

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/p+1/t14-,16-,19-,20-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-2.854,.7644,0;-2.9589,1.7589,0;-3.6628,.1764,0;-3.8726,2.1653,0;-4.6814,1.5772,0;-4.5765,.5828,0;-4.1826,4.8483,0;;1,0,0;-5.1826,4.848,0;-3.6817,2.2504,0;-2.6817,2.2508,0;-2.6823,3.9828,0;-3.6823,3.9825,0;.5,.8682,0;-5.182,3.1159,0;-5.6823,3.9817,0;-4.182,3.1163,0;-6.299,.4011,0;-.841,1.9926,0;-2.182,3.117,0;-5.4906,2.1647,0;-7.0233,5.1061,0;-5.3853,-.0053,0;-2.3972,.5612,0;-2.5545,2.053,0;-3.6104,-.3209,0;-3.7128,5.0195,0;-4.2696,5.3407,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-5.0959,5.3404,0;-5.6525,5.0188,0;-4.1514,2.0792,0;-3.5947,1.758,0;-2.7683,1.7583,0;-2.2117,2.0799,0;-2.2125,4.154,0;-2.7693,4.4752,0;-3.4321,3.5495,0;.8831,1.1895,0;-4.9321,3.549,0;-6.0652,3.6602,0;-6.0958,.8579,0;-6.5022,-.0558,0;-6.7559,.6043,0;-.5197,2.3757,0;-1.1622,1.6095,0;-7.493,4.935,0;-1.7991,3.4385,0;

Duplicates CHEMBL106085_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106085_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106085_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106085_p7.sdf

Formula	C₂₀H₂₈NO₃
MW	330.45
InChIKey	IILIVCVVZSPCRP-AZMLWQELNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	2.7327
PSA	43.13
MR	97.6315
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.00059
PM7_Total_Energy_ev	-3898.86181
PM7_Electronic_Energy_ev	-33739.3852
PM7_Dipole_Debye	12.92603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.927
PM7_LUMO_Energy_ev	-3.644
PM7_COSMO_Area_square_ang	344.44
PM7_COSMO_Volue_cubic_ang	416.85
PM7_Electron_Affinity_ev	3.644
PM7_Ionization_Energy_ev	10.927
PM7_Energy_Gap_ev	7.283
PM7_Global_Hardness_ev	3.6415
PM7_Global_Softness_ev	0.27461211039406835
PM7_Chemical_Potential_ev	-7.2855
PM7_Electronigativity_ev	7.2855
PM7_Back_Donation_Energy_ev	-0.910375
PM7_Electrophilicity_ev	7.288000858162845
OPENEYE_Name	(3~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-9-methoxy-2,3,4,4~{a},5,6,7,7~{a}-octahydro-1~{H}-benzofuro[3,2-e]isoquinolin-3-ium-7-ol
SMILES	c1cc2c(c(c1)OC)OC3C24CC[NH+](CC4CCC3O)CC5CC5
Canonical_SMILES	COc1cccc2c1O[C@@H]1[C@@]32CC[N@@H+](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/p+1/fC20H28NO3/h21H/q+1
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/p+1/t14-,16-,19-,20-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-2.854,.7644,0;-2.9589,1.7589,0;-3.6628,.1764,0;-3.8726,2.1653,0;-4.6814,1.5772,0;-4.5765,.5828,0;-4.1826,4.8483,0;;1,0,0;-5.1826,4.848,0;-3.6817,2.2504,0;-2.6817,2.2508,0;-2.6823,3.9828,0;-3.6823,3.9825,0;.5,.8682,0;-5.182,3.1159,0;-5.6823,3.9817,0;-4.182,3.1163,0;-6.299,.4011,0;-.841,1.9926,0;-2.182,3.117,0;-5.4906,2.1647,0;-7.0233,5.1061,0;-5.3853,-.0053,0;-2.3972,.5612,0;-2.5545,2.053,0;-3.6104,-.3209,0;-3.7128,5.0195,0;-4.2696,5.3407,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-5.0959,5.3404,0;-5.6525,5.0188,0;-4.1514,2.0792,0;-3.5947,1.758,0;-2.7683,1.7583,0;-2.2117,2.0799,0;-2.2125,4.154,0;-2.7693,4.4752,0;-3.4321,3.5495,0;.8831,1.1895,0;-4.9321,3.549,0;-6.0652,3.6602,0;-6.0958,.8579,0;-6.5022,-.0558,0;-6.7559,.6043,0;-.5197,2.3757,0;-1.1622,1.6095,0;-7.493,4.935,0;-1.7991,3.4385,0;
Duplicates	CHEMBL106085_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106085_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106085_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106085_p7.sdf