CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191988_p7 (2534342)

Formula C₂₂H₂₇N₂O₃

MW 367.47

InChIKey HZBDMJGHQGCXQP-WCFGLHCRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

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 0

XLogP3 0

XLogP 3.14

logP 4.041

PSA 43.21

MR 111.089

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.98815

PM7_Total_Energy_ev -4316.93189

PM7_Electronic_Energy_ev -39062.423

PM7_Dipole_Debye 16.20676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.703

PM7_LUMO_Energy_ev -3.864

PM7_COSMO_Area_square_ang 363.26

PM7_COSMO_Volue_cubic_ang 440.13

PM7_Electron_Affinity_ev 3.864

PM7_Ionization_Energy_ev 10.703

PM7_Energy_Gap_ev 6.839

PM7_Global_Hardness_ev 3.4195

PM7_Global_Softness_ev 0.29244041526538966

PM7_Chemical_Potential_ev -7.2835

PM7_Electronigativity_ev 7.2835

PM7_Back_Donation_Energy_ev -0.854875

PM7_Electrophilicity_ev 7.75689022517912

OPENEYE_Name methyl (1~{R},9~{R},12~{S},16~{S},19~{S})-4-methoxy-15-methylene-8-aza-16-azoniahexacyclo[10.6.2.0^{1,9}.0^{2,7}.0^{9,19}.0^{12,16}]icosa-2(7),3,5-triene-8-carboxylate

SMILES c1cc(cc2c1N(C34C25C3CC6(CCC(=C)[NH+]6CC5)CC4)C(=O)OC)OC

Canonical_SMILES COc1ccc2c(c1)[C@@]13CC[NH+]4[C@]5(C[C@@H]1[C@]3(N2C(=O)OC)CC5)CCC4=C

InChI 1/C22H26N2O3/c1-14-6-7-20-8-9-22-18(13-20)21(22,10-11-23(14)20)16-12-15(26-2)4-5-17(16)24(22)19(25)27-3/h4-5,12,18H,1,6-11,13H2,2-3H3/p+1/fC22H27N2O3/h23H/q+1

InChI_3D 1S/C22H26N2O3/c1-14-6-7-20-8-9-22-18(13-20)21(22,10-11-23(14)20)16-12-15(26-2)4-5-17(16)24(22)19(25)27-3/h4-5,12,18H,1,6-11,13H2,2-3H3/p+1/t18-,20+,21-,22+/m0/s1

AuxInfo 1/1/N:8,21,22,2,1,10,11,12,13,14,16,3,15,7,6,4,5,17,9,19,18,20,24,23,25,26,27/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;d7;;s7;s10;;s12;;;s14;s15;s4s14s17;s11s12s15;s13s17s18;;;s5s9s20;s7s16s19;d9;s6s21;s9s22;s1;s2;s3;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;s21;s21;s22;s22;s22;s24;/rC:;-.5,.866,0;1,1.7321,0;1.5,.866,0;1,0,0;0,1.7321,0;5.0009,-2.6561,0;5.636,-3.4285,0;1.3053,-2.4549,0;4.0027,-2.7159,0;3.6373,-1.785,0;3.6007,-1.7377,0;2.6872,-1.3309,0;6.5361,-.4236,0;4.0248,.6658,0;6.1988,-1.365,0;5.0176,.5464,0;6.0105,.427,0;4.4098,-1.1499,0;2.5827,-.3364,0;-1.5,2.5981,0;1.8405,-4.1022,0;1.6691,-.7431,0;5.2525,-1.6882,0;.3542,-2.7639,0;-.5,2.5981,0;2.0484,-3.124,0;-.25,-.433,0;-1,.866,0;1.25,2.1651,0;6.1293,-3.3466,0;5.4603,-3.8966,0;4.0846,-3.2091,0;3.5207,-2.8489,0;3.1936,-2.0153,0;3.3619,-1.3677,0;3.9604,-2.085,0;3.3212,-2.1522,0;2.5662,-1.8161,0;2.1884,-1.2961,0;6.8923,-.0727,0;6.9575,-.6928,0;4.0522,.1666,0;3.5379,.5521,0;6.6952,-1.4247,0;6.2511,-1.8623,0;4.9579,.05,0;-1.5,2.0981,0;-2,2.5981,0;-1.5,3.0981,0;2.3296,-4.2061,0;1.3514,-3.9982,0;1.7366,-4.5913,0;5.3122,-1.1918,0;

Duplicates CHEMBL5191988_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191988_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191988_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191988_p7.sdf

Formula	C₂₂H₂₇N₂O₃
MW	367.47
InChIKey	HZBDMJGHQGCXQP-WCFGLHCRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
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	0
XLogP3	0
XLogP	3.14
logP	4.041
PSA	43.21
MR	111.089
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.98815
PM7_Total_Energy_ev	-4316.93189
PM7_Electronic_Energy_ev	-39062.423
PM7_Dipole_Debye	16.20676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.703
PM7_LUMO_Energy_ev	-3.864
PM7_COSMO_Area_square_ang	363.26
PM7_COSMO_Volue_cubic_ang	440.13
PM7_Electron_Affinity_ev	3.864
PM7_Ionization_Energy_ev	10.703
PM7_Energy_Gap_ev	6.839
PM7_Global_Hardness_ev	3.4195
PM7_Global_Softness_ev	0.29244041526538966
PM7_Chemical_Potential_ev	-7.2835
PM7_Electronigativity_ev	7.2835
PM7_Back_Donation_Energy_ev	-0.854875
PM7_Electrophilicity_ev	7.75689022517912
OPENEYE_Name	methyl (1~{R},9~{R},12~{S},16~{S},19~{S})-4-methoxy-15-methylene-8-aza-16-azoniahexacyclo[10.6.2.0^{1,9}.0^{2,7}.0^{9,19}.0^{12,16}]icosa-2(7),3,5-triene-8-carboxylate
SMILES	c1cc(cc2c1N(C34C25C3CC6(CCC(=C)[NH+]6CC5)CC4)C(=O)OC)OC
Canonical_SMILES	COc1ccc2c(c1)[C@@]13CC[NH+]4[C@]5(C[C@@H]1[C@]3(N2C(=O)OC)CC5)CCC4=C
InChI	1/C22H26N2O3/c1-14-6-7-20-8-9-22-18(13-20)21(22,10-11-23(14)20)16-12-15(26-2)4-5-17(16)24(22)19(25)27-3/h4-5,12,18H,1,6-11,13H2,2-3H3/p+1/fC22H27N2O3/h23H/q+1
InChI_3D	1S/C22H26N2O3/c1-14-6-7-20-8-9-22-18(13-20)21(22,10-11-23(14)20)16-12-15(26-2)4-5-17(16)24(22)19(25)27-3/h4-5,12,18H,1,6-11,13H2,2-3H3/p+1/t18-,20+,21-,22+/m0/s1
AuxInfo	1/1/N:8,21,22,2,1,10,11,12,13,14,16,3,15,7,6,4,5,17,9,19,18,20,24,23,25,26,27/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;d7;;s7;s10;;s12;;;s14;s15;s4s14s17;s11s12s15;s13s17s18;;;s5s9s20;s7s16s19;d9;s6s21;s9s22;s1;s2;s3;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;s21;s21;s22;s22;s22;s24;/rC:;-.5,.866,0;1,1.7321,0;1.5,.866,0;1,0,0;0,1.7321,0;5.0009,-2.6561,0;5.636,-3.4285,0;1.3053,-2.4549,0;4.0027,-2.7159,0;3.6373,-1.785,0;3.6007,-1.7377,0;2.6872,-1.3309,0;6.5361,-.4236,0;4.0248,.6658,0;6.1988,-1.365,0;5.0176,.5464,0;6.0105,.427,0;4.4098,-1.1499,0;2.5827,-.3364,0;-1.5,2.5981,0;1.8405,-4.1022,0;1.6691,-.7431,0;5.2525,-1.6882,0;.3542,-2.7639,0;-.5,2.5981,0;2.0484,-3.124,0;-.25,-.433,0;-1,.866,0;1.25,2.1651,0;6.1293,-3.3466,0;5.4603,-3.8966,0;4.0846,-3.2091,0;3.5207,-2.8489,0;3.1936,-2.0153,0;3.3619,-1.3677,0;3.9604,-2.085,0;3.3212,-2.1522,0;2.5662,-1.8161,0;2.1884,-1.2961,0;6.8923,-.0727,0;6.9575,-.6928,0;4.0522,.1666,0;3.5379,.5521,0;6.6952,-1.4247,0;6.2511,-1.8623,0;4.9579,.05,0;-1.5,2.0981,0;-2,2.5981,0;-1.5,3.0981,0;2.3296,-4.2061,0;1.3514,-3.9982,0;1.7366,-4.5913,0;5.3122,-1.1918,0;
Duplicates	CHEMBL5191988_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191988_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191988_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191988_p7.sdf