CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108001_p7 (8567)

Formula C₂₁H₂₆N₂O₃

MW 354.45

InChIKey AKYLRDOWENYZPT-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.8802

PSA 66.76

MR 107.036

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.96916

PM7_Total_Energy_ev -4186.08242

PM7_Electronic_Energy_ev -36619.52502

PM7_Dipole_Debye 20.19251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.735

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 358.05

PM7_COSMO_Volue_cubic_ang 436.78

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 7.735

PM7_Energy_Gap_ev 6.779

PM7_Global_Hardness_ev 3.3895

PM7_Global_Softness_ev 0.2950287653046172

PM7_Chemical_Potential_ev -4.3455

PM7_Electronigativity_ev 4.3455

PM7_Back_Donation_Energy_ev -0.847375

PM7_Electrophilicity_ev 2.7855687048237203

OPENEYE_Name (~{Z})-2-[(2~{S},3~{R},5~{R},12~{b}~{R})-3-ethyl-2,3,4,5,6,7,12,12~{b}-octahydro-1~{H}-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxy-prop-2-enoate

SMILES c1ccc2c(c1)c3c([nH]2)C4CC(C(C[NH+]4CC3)CC)C(=COC)C(=O)[O-]

Canonical_SMILES CO/C=C(/[C@H]1C[C@H]2[N@@H+](C[C@@H]1CC)CCc1c2[nH]c2c1cccc2)C(=O)O

InChI 1/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-26-2)21(24)25/h4-7,12-13,16,19,22H,3,8-11H2,1-2H3,(H,24,25)/f/h23H

InChI_3D 1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-26-2)21(24)25/h4-7,12-13,16,19,22H,3,8-11H2,1-2H3,(H,24,25)/p+1/b17-12-/t13-,16-,19+/m0/s1

AuxInfo 1/1/N:19,20,21,1,2,3,4,12,14,13,15,9,18,5,6,17,10,7,16,8,11,22,23,24,25,26/E:(24,25)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;w9;s10;s6;;s12;;s8s13;s10s13;s15s17;;;s18s19;s7s8;s14s15s16;d11;s11;s9s20;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;/rC:-6.1086,-2.5318,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-5.232,-1.0097,0;-4.3605,-2.5303,0;-2.6094,-2.5281,0;-4.3573,-1.5169,0;-2.6075,-1.5147,0;-2.9964,1.6486,0;-2.013,1.8299,0;-1.6783,2.7723,0;-1.7342,-3.0343,0;-1.7411,-.0096,0;-.8564,-2.5285,0;.0037,-1.0053,0;-1.7353,-1.0096,0;-.8777,.4982,0;;2.7105,-.4643,0;-4.6286,2.2283,0;1.7249,-.2954,0;-3.489,-1.0017,0;-.8632,-1.5101,0;-.6949,2.9536,0;-2.3271,3.5333,0;-3.6452,2.4096,0;-6.5411,-2.7827,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-5.231,-.5097,0;-3.1638,1.1774,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-2.2329,-.0996,0;-1.9155,.459,0;-.3644,-2.4396,0;-.6846,-2.9981,0;.4958,-.9167,0;.1764,-1.4745,0;-1.3033,-.7578,0;-.5592,.8836,0;.1681,.4709,0;2.7949,.0286,0;2.6261,-.9571,0;3.2034,-.5487,0;-4.7193,2.72,0;-4.5379,1.7366,0;-5.1203,2.1376,0;1.8093,.1974,0;1.6405,-.7883,0;-3.4911,-.5017,0;-1.295,-1.7621,0;

Duplicates CHEMBL108001_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108001_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108001_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108001_p7.sdf

Formula	C₂₁H₂₆N₂O₃
MW	354.45
InChIKey	AKYLRDOWENYZPT-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.8802
PSA	66.76
MR	107.036
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.96916
PM7_Total_Energy_ev	-4186.08242
PM7_Electronic_Energy_ev	-36619.52502
PM7_Dipole_Debye	20.19251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.735
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	358.05
PM7_COSMO_Volue_cubic_ang	436.78
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	7.735
PM7_Energy_Gap_ev	6.779
PM7_Global_Hardness_ev	3.3895
PM7_Global_Softness_ev	0.2950287653046172
PM7_Chemical_Potential_ev	-4.3455
PM7_Electronigativity_ev	4.3455
PM7_Back_Donation_Energy_ev	-0.847375
PM7_Electrophilicity_ev	2.7855687048237203
OPENEYE_Name	(~{Z})-2-[(2~{S},3~{R},5~{R},12~{b}~{R})-3-ethyl-2,3,4,5,6,7,12,12~{b}-octahydro-1~{H}-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxy-prop-2-enoate
SMILES	c1ccc2c(c1)c3c([nH]2)C4CC(C(C[NH+]4CC3)CC)C(=COC)C(=O)[O-]
Canonical_SMILES	CO/C=C(/[C@H]1C[C@H]2[N@@H+](C[C@@H]1CC)CCc1c2[nH]c2c1cccc2)C(=O)O
InChI	1/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-26-2)21(24)25/h4-7,12-13,16,19,22H,3,8-11H2,1-2H3,(H,24,25)/f/h23H
InChI_3D	1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-26-2)21(24)25/h4-7,12-13,16,19,22H,3,8-11H2,1-2H3,(H,24,25)/p+1/b17-12-/t13-,16-,19+/m0/s1
AuxInfo	1/1/N:19,20,21,1,2,3,4,12,14,13,15,9,18,5,6,17,10,7,16,8,11,22,23,24,25,26/E:(24,25)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;w9;s10;s6;;s12;;s8s13;s10s13;s15s17;;;s18s19;s7s8;s14s15s16;d11;s11;s9s20;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;/rC:-6.1086,-2.5318,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-5.232,-1.0097,0;-4.3605,-2.5303,0;-2.6094,-2.5281,0;-4.3573,-1.5169,0;-2.6075,-1.5147,0;-2.9964,1.6486,0;-2.013,1.8299,0;-1.6783,2.7723,0;-1.7342,-3.0343,0;-1.7411,-.0096,0;-.8564,-2.5285,0;.0037,-1.0053,0;-1.7353,-1.0096,0;-.8777,.4982,0;;2.7105,-.4643,0;-4.6286,2.2283,0;1.7249,-.2954,0;-3.489,-1.0017,0;-.8632,-1.5101,0;-.6949,2.9536,0;-2.3271,3.5333,0;-3.6452,2.4096,0;-6.5411,-2.7827,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-5.231,-.5097,0;-3.1638,1.1774,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-2.2329,-.0996,0;-1.9155,.459,0;-.3644,-2.4396,0;-.6846,-2.9981,0;.4958,-.9167,0;.1764,-1.4745,0;-1.3033,-.7578,0;-.5592,.8836,0;.1681,.4709,0;2.7949,.0286,0;2.6261,-.9571,0;3.2034,-.5487,0;-4.7193,2.72,0;-4.5379,1.7366,0;-5.1203,2.1376,0;1.8093,.1974,0;1.6405,-.7883,0;-3.4911,-.5017,0;-1.295,-1.7621,0;
Duplicates	CHEMBL108001_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108001_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108001_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108001_p7.sdf