CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12131_p7 (9873)

Formula C₂₂H₂₇N₂O₂

MW 351.47

InChIKey DDNCQMVWWZOMLN-KJQKIAHBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 4.3004

PSA 35.67

MR 108.784

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.75007

PM7_Total_Energy_ev -4022.91933

PM7_Electronic_Energy_ev -36695.38746

PM7_Dipole_Debye 11.75064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.218

PM7_LUMO_Energy_ev -3.728

PM7_COSMO_Area_square_ang 357.3

PM7_COSMO_Volue_cubic_ang 431.7

PM7_Electron_Affinity_ev 3.728

PM7_Ionization_Energy_ev 11.218

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -7.473

PM7_Electronigativity_ev 7.473

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 7.456038584779706

OPENEYE_Name ethyl (11~{R},15~{S},19~{S})-15-ethyl-1-aza-11-azoniapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

SMILES c1ccc2c(c1)c3c4n2C(=CC5(C4[NH+](CC3)CCC5)CC)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=C[C@]2(CC)CCC[N@H+]3[C@@H]2c2n1c1ccccc1c2CC3

InChI 1/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/p+1/fC22H27N2O2/h23H/q+1

InChI_3D 1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/p+1/t20-,22+/m1/s1

AuxInfo 1/1/N:19,20,21,22,1,2,13,3,4,12,14,16,15,9,5,6,7,10,8,17,11,18,24,23,25,26/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s10;s6;;s13;s12;s13;s8;s9s14s17;;;s18s19;s20;s7s8s10;s15s16s17;d11;s11s22;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;/rC:;.0017,-1.0099,0;.872,.5011,0;.8708,-1.5089,0;1.7404,-.0024,0;2.6024,.5091,0;1.7372,-1.0084,0;3.4747,-.0007,0;5.216,-1.0066,0;4.3446,-1.5087,0;4.3438,-2.5087,0;2.6044,1.5141,0;6.0916,1.5023,0;6.0872,.4967,0;3.4759,2.0175,0;5.2222,2.0116,0;4.3496,.5044,0;5.2134,.0006,0;7.5918,-1.3799,0;5.2079,-5.0094,0;6.7269,-.8779,0;5.2087,-4.0094,0;3.4756,-1.0062,0;4.354,1.5099,0;3.4774,-3.008,0;5.2095,-3.0094,0;-.433,.2501,0;-.4308,-1.2608,0;.873,1.0011,0;.8715,-2.0089,0;5.6492,-1.2562,0;2.1119,1.4279,0;2.4336,1.984,0;6.2653,1.9712,0;6.5836,1.413,0;6.5801,.5809,0;6.2553,.0258,0;3.1545,2.4005,0;3.7974,2.4004,0;4.9015,2.3952,0;5.5452,2.3933,0;3.9171,.7554,0;7.8428,-.9475,0;7.3408,-1.8124,0;8.0242,-1.6309,0;5.7079,-5.0097,0;4.7079,-5.009,0;5.2076,-5.5094,0;6.9779,-.4455,0;6.4759,-1.3103,0;4.7087,-4.009,0;5.7087,-4.0097,0;4.7865,1.259,0;

Duplicates DB12131_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12131_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12131_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12131_p7.sdf

Formula	C₂₂H₂₇N₂O₂
MW	351.47
InChIKey	DDNCQMVWWZOMLN-KJQKIAHBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	4.3004
PSA	35.67
MR	108.784
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.75007
PM7_Total_Energy_ev	-4022.91933
PM7_Electronic_Energy_ev	-36695.38746
PM7_Dipole_Debye	11.75064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.218
PM7_LUMO_Energy_ev	-3.728
PM7_COSMO_Area_square_ang	357.3
PM7_COSMO_Volue_cubic_ang	431.7
PM7_Electron_Affinity_ev	3.728
PM7_Ionization_Energy_ev	11.218
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-7.473
PM7_Electronigativity_ev	7.473
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	7.456038584779706
OPENEYE_Name	ethyl (11~{R},15~{S},19~{S})-15-ethyl-1-aza-11-azoniapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
SMILES	c1ccc2c(c1)c3c4n2C(=CC5(C4[NH+](CC3)CCC5)CC)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=C[C@]2(CC)CCC[N@H+]3[C@@H]2c2n1c1ccccc1c2CC3
InChI	1/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/p+1/fC22H27N2O2/h23H/q+1
InChI_3D	1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/p+1/t20-,22+/m1/s1
AuxInfo	1/1/N:19,20,21,22,1,2,13,3,4,12,14,16,15,9,5,6,7,10,8,17,11,18,24,23,25,26/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s10;s6;;s13;s12;s13;s8;s9s14s17;;;s18s19;s20;s7s8s10;s15s16s17;d11;s11s22;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;/rC:;.0017,-1.0099,0;.872,.5011,0;.8708,-1.5089,0;1.7404,-.0024,0;2.6024,.5091,0;1.7372,-1.0084,0;3.4747,-.0007,0;5.216,-1.0066,0;4.3446,-1.5087,0;4.3438,-2.5087,0;2.6044,1.5141,0;6.0916,1.5023,0;6.0872,.4967,0;3.4759,2.0175,0;5.2222,2.0116,0;4.3496,.5044,0;5.2134,.0006,0;7.5918,-1.3799,0;5.2079,-5.0094,0;6.7269,-.8779,0;5.2087,-4.0094,0;3.4756,-1.0062,0;4.354,1.5099,0;3.4774,-3.008,0;5.2095,-3.0094,0;-.433,.2501,0;-.4308,-1.2608,0;.873,1.0011,0;.8715,-2.0089,0;5.6492,-1.2562,0;2.1119,1.4279,0;2.4336,1.984,0;6.2653,1.9712,0;6.5836,1.413,0;6.5801,.5809,0;6.2553,.0258,0;3.1545,2.4005,0;3.7974,2.4004,0;4.9015,2.3952,0;5.5452,2.3933,0;3.9171,.7554,0;7.8428,-.9475,0;7.3408,-1.8124,0;8.0242,-1.6309,0;5.7079,-5.0097,0;4.7079,-5.009,0;5.2076,-5.5094,0;6.9779,-.4455,0;6.4759,-1.3103,0;4.7087,-4.009,0;5.7087,-4.0097,0;4.7865,1.259,0;
Duplicates	DB12131_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12131_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12131_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12131_p7.sdf