CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192994_m2 (2535450)

Formula C₁₇H₁₆N₃O

MW 278.33

InChIKey FMUUHGUKGCCMEN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 2.8516

PSA 30.63

MR 84.416

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 225.07192

PM7_Total_Energy_ev -3149.09811

PM7_Electronic_Energy_ev -23092.57626

PM7_Dipole_Debye 2.94816

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.973

PM7_LUMO_Energy_ev -5.508

PM7_COSMO_Area_square_ang 301.25

PM7_COSMO_Volue_cubic_ang 331.9

PM7_Electron_Affinity_ev 5.508

PM7_Ionization_Energy_ev 11.973

PM7_Energy_Gap_ev 6.465

PM7_Global_Hardness_ev 3.2325

PM7_Global_Softness_ev 0.30935808197989173

PM7_Chemical_Potential_ev -8.7405

PM7_Electronigativity_ev 8.7405

PM7_Back_Donation_Energy_ev -0.808125

PM7_Electrophilicity_ev 11.816912645011602

OPENEYE_Name 15-methoxy-9,10-dimethyl-2,11-diaza-12-azoniatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

SMILES c1cc2c3cc(c(n[n+]3c4cc(ccc4n2c1)OC)C)C

Canonical_SMILES COc1ccc2c(c1)[n+]1nc(C)c(cc1c1n2ccc1)C

InChI 1/C17H16N3O/c1-11-9-16-14-5-4-8-19(14)15-7-6-13(21-3)10-17(15)20(16)18-12(11)2/h4-10H,1-3H3/q+1

InChI_3D 1S/C17H16N3O/c1-11-9-16-14-5-4-8-19(14)15-7-6-13(21-3)10-17(15)20(16)18-12(11)2/h4-10H,1-3H3/q+1

AuxInfo 1/0/N:15,16,17,1,4,3,2,7,5,6,8,14,11,12,9,13,10,18,19,20,21/CRV:20+1/rA:37nCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHH/rB:;d2;s1;;;d1;d5;s2;s6d9;s3d6;d4;s5s12;s8;s8;s14;;d14;s7s9s12;s10d13s18;s11s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:4.38,2.5278,0;.88,1.516,0;.0016,1.0152,0;4.38,1.5116,0;4.367,-.5035,0;.8719,-.5045,0;2.62,2.5278,0;4.3708,-1.505,0;1.751,1.0068,0;1.7445,-.0045,0;;3.5,1.0035,0;3.5001,-.0049,0;3.4983,-2.0124,0;5.2386,-2.002,0;3.4996,-3.0124,0;-.8679,-1.4989,0;2.628,-1.5092,0;2.6236,1.5132,0;2.6286,-.506,0;-.8667,-.4989,0;4.7336,2.8814,0;.8827,2.016,0;-.4305,1.2667,0;4.813,1.2616,0;4.7993,-.2523,0;.8708,-1.0045,0;2.2658,2.8807,0;5.4871,-1.5681,0;4.9901,-2.4359,0;5.6724,-2.2505,0;3.9996,-3.0118,0;2.9996,-3.013,0;3.5002,-3.5124,0;-.3679,-1.4995,0;-1.3679,-1.4983,0;-.8686,-1.9989,0;

Duplicates CHEMBL5192994_m2;CHEMBL5222232

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192994_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192994_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192994_m2.sdf

Formula	C₁₇H₁₆N₃O
MW	278.33
InChIKey	FMUUHGUKGCCMEN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	2.8516
PSA	30.63
MR	84.416
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	225.07192
PM7_Total_Energy_ev	-3149.09811
PM7_Electronic_Energy_ev	-23092.57626
PM7_Dipole_Debye	2.94816
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.973
PM7_LUMO_Energy_ev	-5.508
PM7_COSMO_Area_square_ang	301.25
PM7_COSMO_Volue_cubic_ang	331.9
PM7_Electron_Affinity_ev	5.508
PM7_Ionization_Energy_ev	11.973
PM7_Energy_Gap_ev	6.465
PM7_Global_Hardness_ev	3.2325
PM7_Global_Softness_ev	0.30935808197989173
PM7_Chemical_Potential_ev	-8.7405
PM7_Electronigativity_ev	8.7405
PM7_Back_Donation_Energy_ev	-0.808125
PM7_Electrophilicity_ev	11.816912645011602
OPENEYE_Name	15-methoxy-9,10-dimethyl-2,11-diaza-12-azoniatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
SMILES	c1cc2c3cc(c(n[n+]3c4cc(ccc4n2c1)OC)C)C
Canonical_SMILES	COc1ccc2c(c1)[n+]1nc(C)c(cc1c1n2ccc1)C
InChI	1/C17H16N3O/c1-11-9-16-14-5-4-8-19(14)15-7-6-13(21-3)10-17(15)20(16)18-12(11)2/h4-10H,1-3H3/q+1
InChI_3D	1S/C17H16N3O/c1-11-9-16-14-5-4-8-19(14)15-7-6-13(21-3)10-17(15)20(16)18-12(11)2/h4-10H,1-3H3/q+1
AuxInfo	1/0/N:15,16,17,1,4,3,2,7,5,6,8,14,11,12,9,13,10,18,19,20,21/CRV:20+1/rA:37nCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHH/rB:;d2;s1;;;d1;d5;s2;s6d9;s3d6;d4;s5s12;s8;s8;s14;;d14;s7s9s12;s10d13s18;s11s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:4.38,2.5278,0;.88,1.516,0;.0016,1.0152,0;4.38,1.5116,0;4.367,-.5035,0;.8719,-.5045,0;2.62,2.5278,0;4.3708,-1.505,0;1.751,1.0068,0;1.7445,-.0045,0;;3.5,1.0035,0;3.5001,-.0049,0;3.4983,-2.0124,0;5.2386,-2.002,0;3.4996,-3.0124,0;-.8679,-1.4989,0;2.628,-1.5092,0;2.6236,1.5132,0;2.6286,-.506,0;-.8667,-.4989,0;4.7336,2.8814,0;.8827,2.016,0;-.4305,1.2667,0;4.813,1.2616,0;4.7993,-.2523,0;.8708,-1.0045,0;2.2658,2.8807,0;5.4871,-1.5681,0;4.9901,-2.4359,0;5.6724,-2.2505,0;3.9996,-3.0118,0;2.9996,-3.013,0;3.5002,-3.5124,0;-.3679,-1.4995,0;-1.3679,-1.4983,0;-.8686,-1.9989,0;
Duplicates	CHEMBL5192994_m2;CHEMBL5222232
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192994_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192994_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192994_m2.sdf