CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189111_m2 (2531150)

Formula C₁₈H₁₇ClN₃

MW 310.81

InChIKey RIQDBGNPJQMLHH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.38

logP 4.0044

PSA 21.4

MR 92.548

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 248.82502

PM7_Total_Energy_ev -3257.42102

PM7_Electronic_Energy_ev -24880.3558

PM7_Dipole_Debye 5.92577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.507

PM7_LUMO_Energy_ev -5.591

PM7_COSMO_Area_square_ang 324.42

PM7_COSMO_Volue_cubic_ang 364.52

PM7_Electron_Affinity_ev 5.591

PM7_Ionization_Energy_ev 12.507

PM7_Energy_Gap_ev 6.916

PM7_Global_Hardness_ev 3.458

PM7_Global_Softness_ev 0.2891844997108155

PM7_Chemical_Potential_ev -9.049

PM7_Electronigativity_ev 9.049

PM7_Back_Donation_Energy_ev -0.8645

PM7_Electrophilicity_ev 11.8398497686524

OPENEYE_Name 16-chloro-9,10-diethyl-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+]3c4ccc(cc4n2c1)Cl)CC)CC

Canonical_SMILES CCc1cc2[n+](nc1CC)c1ccc(cc1n1c2ccc1)Cl

InChI 1/C18H17ClN3/c1-3-12-10-18-15-6-5-9-21(15)17-11-13(19)7-8-16(17)22(18)20-14(12)4-2/h5-11H,3-4H2,1-2H3/q+1

InChI_3D 1S/C18H17ClN3/c1-3-12-10-18-15-6-5-9-21(15)17-11-13(19)7-8-16(17)22(18)20-14(12)4-2/h5-11H,3-4H2,1-2H3/q+1

AuxInfo 1/0/N:15,16,17,18,1,4,3,2,7,5,6,8,11,14,12,10,9,13,22,19,20,21/CRV:22+1/rA:39nCCCCCCCCCCCCCCCCCCNNN+ClHHHHHHHHHHHHHHHHH/rB:;d2;s1;;;d1;d5;s6;s2d9;s3d6;d4;s5s12;s8;;;s8s15;s14s16;d14;s7s9s12;s10d13s19;s11;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:4.38,2.5278,0;.8719,-.5045,0;;4.38,1.5116,0;4.367,-.5035,0;.88,1.516,0;2.62,2.5278,0;4.3708,-1.505,0;1.751,1.0068,0;1.7445,-.0045,0;.0016,1.0152,0;3.5,1.0035,0;3.5001,-.0049,0;3.4983,-2.0124,0;6.1063,-2.499,0;2.4996,-3.0137,0;5.2386,-2.002,0;3.4996,-3.0124,0;2.628,-1.5092,0;2.6236,1.5132,0;2.6286,-.506,0;-.8627,1.5182,0;4.7336,2.8814,0;.8708,-1.0045,0;-.4333,-.2495,0;4.813,1.2616,0;4.7993,-.2523,0;.8827,2.016,0;2.2658,2.8807,0;5.8578,-2.9329,0;6.3548,-2.0651,0;6.5402,-2.7475,0;2.5002,-3.5137,0;2.4989,-2.5137,0;1.9996,-3.0143,0;4.9901,-2.4359,0;5.4871,-1.5681,0;3.5002,-3.5124,0;3.9996,-3.0118,0;

Duplicates CHEMBL5189111_m2;CHEMBL5221815

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189111_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189111_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189111_m2.sdf

Formula	C₁₈H₁₇ClN₃
MW	310.81
InChIKey	RIQDBGNPJQMLHH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.38
logP	4.0044
PSA	21.4
MR	92.548
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	248.82502
PM7_Total_Energy_ev	-3257.42102
PM7_Electronic_Energy_ev	-24880.3558
PM7_Dipole_Debye	5.92577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.507
PM7_LUMO_Energy_ev	-5.591
PM7_COSMO_Area_square_ang	324.42
PM7_COSMO_Volue_cubic_ang	364.52
PM7_Electron_Affinity_ev	5.591
PM7_Ionization_Energy_ev	12.507
PM7_Energy_Gap_ev	6.916
PM7_Global_Hardness_ev	3.458
PM7_Global_Softness_ev	0.2891844997108155
PM7_Chemical_Potential_ev	-9.049
PM7_Electronigativity_ev	9.049
PM7_Back_Donation_Energy_ev	-0.8645
PM7_Electrophilicity_ev	11.8398497686524
OPENEYE_Name	16-chloro-9,10-diethyl-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+]3c4ccc(cc4n2c1)Cl)CC)CC
Canonical_SMILES	CCc1cc2[n+](nc1CC)c1ccc(cc1n1c2ccc1)Cl
InChI	1/C18H17ClN3/c1-3-12-10-18-15-6-5-9-21(15)17-11-13(19)7-8-16(17)22(18)20-14(12)4-2/h5-11H,3-4H2,1-2H3/q+1
InChI_3D	1S/C18H17ClN3/c1-3-12-10-18-15-6-5-9-21(15)17-11-13(19)7-8-16(17)22(18)20-14(12)4-2/h5-11H,3-4H2,1-2H3/q+1
AuxInfo	1/0/N:15,16,17,18,1,4,3,2,7,5,6,8,11,14,12,10,9,13,22,19,20,21/CRV:22+1/rA:39nCCCCCCCCCCCCCCCCCCNNN+ClHHHHHHHHHHHHHHHHH/rB:;d2;s1;;;d1;d5;s6;s2d9;s3d6;d4;s5s12;s8;;;s8s15;s14s16;d14;s7s9s12;s10d13s19;s11;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:4.38,2.5278,0;.8719,-.5045,0;;4.38,1.5116,0;4.367,-.5035,0;.88,1.516,0;2.62,2.5278,0;4.3708,-1.505,0;1.751,1.0068,0;1.7445,-.0045,0;.0016,1.0152,0;3.5,1.0035,0;3.5001,-.0049,0;3.4983,-2.0124,0;6.1063,-2.499,0;2.4996,-3.0137,0;5.2386,-2.002,0;3.4996,-3.0124,0;2.628,-1.5092,0;2.6236,1.5132,0;2.6286,-.506,0;-.8627,1.5182,0;4.7336,2.8814,0;.8708,-1.0045,0;-.4333,-.2495,0;4.813,1.2616,0;4.7993,-.2523,0;.8827,2.016,0;2.2658,2.8807,0;5.8578,-2.9329,0;6.3548,-2.0651,0;6.5402,-2.7475,0;2.5002,-3.5137,0;2.4989,-2.5137,0;1.9996,-3.0143,0;4.9901,-2.4359,0;5.4871,-1.5681,0;3.5002,-3.5124,0;3.9996,-3.0118,0;
Duplicates	CHEMBL5189111_m2;CHEMBL5221815
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189111_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189111_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189111_m2.sdf