CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191126_p7 (2533413)

Formula C₂₇H₃₂NO₄

MW 434.55

InChIKey LCKQLIPJLZZIRH-HMLOCPFDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.5

logP 5.6343

PSA 49.2

MR 132.804

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.90206

PM7_Total_Energy_ev -5109.04754

PM7_Electronic_Energy_ev -47199.25853

PM7_Dipole_Debye 16.79781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.155

PM7_LUMO_Energy_ev -3.826

PM7_COSMO_Area_square_ang 453.6

PM7_COSMO_Volue_cubic_ang 535.34

PM7_Electron_Affinity_ev 3.826

PM7_Ionization_Energy_ev 11.155

PM7_Energy_Gap_ev 7.329

PM7_Global_Hardness_ev 3.6645

PM7_Global_Softness_ev 0.27288852503752214

PM7_Chemical_Potential_ev -7.4905

PM7_Electronigativity_ev 7.4905

PM7_Back_Donation_Energy_ev -0.916125

PM7_Electrophilicity_ev 7.65555877336608

OPENEYE_Name [(10~{S},13~{a}~{S})-6,7-dimethoxy-10,11,12,13,13~{a},14-hexahydro-9~{H}-phenanthro[9,10-f]indolizin-10-ium-3-yl] 2,2-dimethylpropanoate

SMILES c1cc(cc2c1c3c(c4c2cc(c(c4)OC)OC)C[NH+]5CCCC5C3)OC(=O)C(C)(C)C

Canonical_SMILES COc1cc2c3cc(ccc3c3c(c2cc1OC)C[N@H+]1[C@H](C3)CCC1)OC(=O)C(C)(C)C

InChI 1/C27H31NO4/c1-27(2,3)26(29)32-17-8-9-18-19-11-16-7-6-10-28(16)15-23(19)22-14-25(31-5)24(30-4)13-21(22)20(18)12-17/h8-9,12-14,16H,6-7,10-11,15H2,1-5H3/p+1/fC27H32NO4/h28H/q+1

InChI_3D 1S/C27H31NO4/c1-27(2,3)26(29)32-17-8-9-18-19-11-16-7-6-10-28(16)15-23(19)22-14-25(31-5)24(30-4)13-21(22)20(18)12-17/h8-9,12-14,16H,6-7,10-11,15H2,1-5H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:22,23,24,25,26,18,19,2,1,20,16,3,4,5,17,21,12,6,10,7,8,9,11,13,14,15,27,28,29,31,32,30/E:(1,2,3)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;d4s7;d5s8;s6;s9d10;s2d3;s4;s5d13;;s10;s11;;s18;s18;s16s19;;;;;;s15s22s23s24;s17s20s21;d15;s12s15;s13s25;s14s26;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;/rC:;-.5,-.866,0;1,-1.7321,0;3,-1.7321,0;4,0,0;1,0,0;1.5,-.866,0;2.5,-.866,0;3,0,0;1.5,.866,0;2.5,.866,0;0,-1.7321,0;4,-1.7321,0;4.5,-.866,0;0,-3.4641,0;1,1.7321,0;3,1.7321,0;2,4.1369,0;1.191,3.5491,0;2.809,3.5491,0;1.5,2.5981,0;.366,-4.8301,0;-1.366,-3.8301,0;-1,-5.1962,0;5.5,-2.5981,0;6,0,0;-.5,-4.3301,0;2.5,2.5981,0;1,-3.4641,0;-.5,-2.5981,0;4.5,-2.5981,0;5.5,-.866,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;2.75,-2.1651,0;4.25,.433,0;.617,1.4107,0;.617,2.0534,0;3.383,2.0534,0;3.383,1.4107,0;1.6654,4.5085,0;2.3346,4.5085,0;.7342,3.3458,0;.941,3.9821,0;3.059,3.9821,0;3.2658,3.3458,0;1.75,2.1651,0;.116,-5.2631,0;.799,-5.0801,0;.616,-4.3971,0;-1.616,-4.2631,0;-1.116,-3.3971,0;-1.799,-3.5801,0;-.567,-5.4462,0;-1.433,-4.9462,0;-1.25,-5.6292,0;5.5,-2.0981,0;5.5,-3.0981,0;6,-2.5981,0;6.433,-.25,0;5.567,.25,0;6.25,.433,0;2.2061,3.0026,0;

Duplicates CHEMBL5191126_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191126_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191126_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191126_p7.sdf

Formula	C₂₇H₃₂NO₄
MW	434.55
InChIKey	LCKQLIPJLZZIRH-HMLOCPFDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.5
logP	5.6343
PSA	49.2
MR	132.804
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.90206
PM7_Total_Energy_ev	-5109.04754
PM7_Electronic_Energy_ev	-47199.25853
PM7_Dipole_Debye	16.79781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.155
PM7_LUMO_Energy_ev	-3.826
PM7_COSMO_Area_square_ang	453.6
PM7_COSMO_Volue_cubic_ang	535.34
PM7_Electron_Affinity_ev	3.826
PM7_Ionization_Energy_ev	11.155
PM7_Energy_Gap_ev	7.329
PM7_Global_Hardness_ev	3.6645
PM7_Global_Softness_ev	0.27288852503752214
PM7_Chemical_Potential_ev	-7.4905
PM7_Electronigativity_ev	7.4905
PM7_Back_Donation_Energy_ev	-0.916125
PM7_Electrophilicity_ev	7.65555877336608
OPENEYE_Name	[(10~{S},13~{a}~{S})-6,7-dimethoxy-10,11,12,13,13~{a},14-hexahydro-9~{H}-phenanthro[9,10-f]indolizin-10-ium-3-yl] 2,2-dimethylpropanoate
SMILES	c1cc(cc2c1c3c(c4c2cc(c(c4)OC)OC)C[NH+]5CCCC5C3)OC(=O)C(C)(C)C
Canonical_SMILES	COc1cc2c3cc(ccc3c3c(c2cc1OC)C[N@H+]1[C@H](C3)CCC1)OC(=O)C(C)(C)C
InChI	1/C27H31NO4/c1-27(2,3)26(29)32-17-8-9-18-19-11-16-7-6-10-28(16)15-23(19)22-14-25(31-5)24(30-4)13-21(22)20(18)12-17/h8-9,12-14,16H,6-7,10-11,15H2,1-5H3/p+1/fC27H32NO4/h28H/q+1
InChI_3D	1S/C27H31NO4/c1-27(2,3)26(29)32-17-8-9-18-19-11-16-7-6-10-28(16)15-23(19)22-14-25(31-5)24(30-4)13-21(22)20(18)12-17/h8-9,12-14,16H,6-7,10-11,15H2,1-5H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:22,23,24,25,26,18,19,2,1,20,16,3,4,5,17,21,12,6,10,7,8,9,11,13,14,15,27,28,29,31,32,30/E:(1,2,3)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;d4s7;d5s8;s6;s9d10;s2d3;s4;s5d13;;s10;s11;;s18;s18;s16s19;;;;;;s15s22s23s24;s17s20s21;d15;s12s15;s13s25;s14s26;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;/rC:;-.5,-.866,0;1,-1.7321,0;3,-1.7321,0;4,0,0;1,0,0;1.5,-.866,0;2.5,-.866,0;3,0,0;1.5,.866,0;2.5,.866,0;0,-1.7321,0;4,-1.7321,0;4.5,-.866,0;0,-3.4641,0;1,1.7321,0;3,1.7321,0;2,4.1369,0;1.191,3.5491,0;2.809,3.5491,0;1.5,2.5981,0;.366,-4.8301,0;-1.366,-3.8301,0;-1,-5.1962,0;5.5,-2.5981,0;6,0,0;-.5,-4.3301,0;2.5,2.5981,0;1,-3.4641,0;-.5,-2.5981,0;4.5,-2.5981,0;5.5,-.866,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;2.75,-2.1651,0;4.25,.433,0;.617,1.4107,0;.617,2.0534,0;3.383,2.0534,0;3.383,1.4107,0;1.6654,4.5085,0;2.3346,4.5085,0;.7342,3.3458,0;.941,3.9821,0;3.059,3.9821,0;3.2658,3.3458,0;1.75,2.1651,0;.116,-5.2631,0;.799,-5.0801,0;.616,-4.3971,0;-1.616,-4.2631,0;-1.116,-3.3971,0;-1.799,-3.5801,0;-.567,-5.4462,0;-1.433,-4.9462,0;-1.25,-5.6292,0;5.5,-2.0981,0;5.5,-3.0981,0;6,-2.5981,0;6.433,-.25,0;5.567,.25,0;6.25,.433,0;2.2061,3.0026,0;
Duplicates	CHEMBL5191126_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191126_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191126_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191126_p7.sdf