CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106213_p7 (6532)

Formula C₂₃H₂₉ClN₆O

MW 440.97

InChIKey RLWBKJAKBDHDLB-SBCSLGDZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 3.8215

PSA 70.82

MR 130.314

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 386.19951

PM7_Total_Energy_ev -4879.91378

PM7_Electronic_Energy_ev -44393.2243

PM7_Dipole_Debye 19.01589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.89

PM7_LUMO_Energy_ev -6.049

PM7_COSMO_Area_square_ang 459.32

PM7_COSMO_Volue_cubic_ang 531.74

PM7_Electron_Affinity_ev 6.049

PM7_Ionization_Energy_ev 12.89

PM7_Energy_Gap_ev 6.841

PM7_Global_Hardness_ev 3.4205

PM7_Global_Softness_ev 0.29235491887151

PM7_Chemical_Potential_ev -9.4695

PM7_Electronigativity_ev 9.4695

PM7_Back_Donation_Energy_ev -0.855125

PM7_Electrophilicity_ev 13.10794185791551

OPENEYE_Name 2-[[4-(2-chloro-6-methyl-anilino)-8-methoxy-1-methyl-imidazo[1,5-a]quinoxalin-2-ium-7-yl]amino]ethyl-dimethyl-ammonium

SMILES c1cc(c(c(c1)Cl)Nc2c3c[nH+]c(n3c4cc(c(cc4n2)NCC[NH+](C)C)OC)C)C

Canonical_SMILES COc1cc2c(cc1NCC[NH+](C)C)nc(c1n2c(C)[nH]c1)Nc1c(C)cccc1Cl

InChI 1/C23H27ClN6O/c1-14-7-6-8-16(24)22(14)28-23-20-13-26-15(2)30(20)19-12-21(31-5)18(11-17(19)27-23)25-9-10-29(3)4/h6-8,11-13,25H,9-10H2,1-5H3,(H,27,28)/p+2/fC23H29ClN6O/h26,28-29H/q+2

InChI_3D 1S/C23H28ClN6O/c1-14-7-6-8-16(24)22(14)28-23-20-13-26-15(2)30(20)19-12-21(31-5)18(11-17(19)27-23)25-9-10-29(3)4/h6-8,11-13,25-26H,9-10H2,1-5H3,(H,27,28)/p+1

AuxInfo 1/1/N:17,18,19,20,21,1,2,3,22,23,4,5,6,7,15,13,8,10,9,14,12,11,16,31,28,24,25,27,29,26,30/E:(3,4)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCN+NNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5s8;s4;d7;s5d10;d3s11;d6;;s14;s7;s15;;;;;s22;s6d15;s8d16;s9s14s15;s11s16;s10s22;s19s20s23;s12s21;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;s28;s24;s29;/rC:4.3509,-3.5026,0;5.2139,-2.9973,0;3.4788,-3.0029,0;.8679,-.4978,0;.8679,1.5134,0;4.224,1.6775,0;5.2135,-1.9973,0;1.7371,0,0;1.7358,1.0056,0;;4.3413,-1.4975,0;0,1.0056,0;3.4695,-1.9978,0;3.4726,1.0054,0;2.814,2.4976,0;3.4748,.0022,0;6.0786,-1.4957,0;2.1472,3.2429,0;-.51,-3.8757,0;-1.5086,-4.8771,0;-1.732,1.0006,0;-1.5129,-1.8772,0;-1.5115,-2.8772,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-1.5143,-.8772,0;-1.51,-3.8771,0;-.8675,1.5031,0;2.6019,-1.5007,0;4.3533,-4.0026,0;5.6477,-3.2459,0;3.0473,-3.2556,0;.8677,-.9978,0;.8679,2.0134,0;4.7127,1.5719,0;5.8278,-1.0631,0;6.5112,-1.2449,0;6.3294,-1.9282,0;2.5199,3.5763,0;1.7746,2.9095,0;1.8139,3.6155,0;-.5107,-3.3757,0;-.5093,-4.3757,0;-.01,-3.875,0;-1.0086,-4.8764,0;-2.0086,-4.8779,0;-1.5079,-5.3771,0;-1.9833,1.4329,0;-1.4808,.5683,0;-2.1643,.7493,0;-2.0129,-1.8779,0;-1.0129,-1.8764,0;-1.0115,-2.8764,0;-2.0115,-2.8779,0;4.7739,-.2474,0;-1.9477,-.6278,0;4.0684,3.0321,0;-2.01,-3.8779,0;

Duplicates CHEMBL106213_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106213_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106213_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106213_p7.sdf

Formula	C₂₃H₂₉ClN₆O
MW	440.97
InChIKey	RLWBKJAKBDHDLB-SBCSLGDZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	3.8215
PSA	70.82
MR	130.314
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	386.19951
PM7_Total_Energy_ev	-4879.91378
PM7_Electronic_Energy_ev	-44393.2243
PM7_Dipole_Debye	19.01589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.89
PM7_LUMO_Energy_ev	-6.049
PM7_COSMO_Area_square_ang	459.32
PM7_COSMO_Volue_cubic_ang	531.74
PM7_Electron_Affinity_ev	6.049
PM7_Ionization_Energy_ev	12.89
PM7_Energy_Gap_ev	6.841
PM7_Global_Hardness_ev	3.4205
PM7_Global_Softness_ev	0.29235491887151
PM7_Chemical_Potential_ev	-9.4695
PM7_Electronigativity_ev	9.4695
PM7_Back_Donation_Energy_ev	-0.855125
PM7_Electrophilicity_ev	13.10794185791551
OPENEYE_Name	2-[[4-(2-chloro-6-methyl-anilino)-8-methoxy-1-methyl-imidazo[1,5-a]quinoxalin-2-ium-7-yl]amino]ethyl-dimethyl-ammonium
SMILES	c1cc(c(c(c1)Cl)Nc2c3c[nH+]c(n3c4cc(c(cc4n2)NCC[NH+](C)C)OC)C)C
Canonical_SMILES	COc1cc2c(cc1NCC[NH+](C)C)nc(c1n2c(C)[nH]c1)Nc1c(C)cccc1Cl
InChI	1/C23H27ClN6O/c1-14-7-6-8-16(24)22(14)28-23-20-13-26-15(2)30(20)19-12-21(31-5)18(11-17(19)27-23)25-9-10-29(3)4/h6-8,11-13,25H,9-10H2,1-5H3,(H,27,28)/p+2/fC23H29ClN6O/h26,28-29H/q+2
InChI_3D	1S/C23H28ClN6O/c1-14-7-6-8-16(24)22(14)28-23-20-13-26-15(2)30(20)19-12-21(31-5)18(11-17(19)27-23)25-9-10-29(3)4/h6-8,11-13,25-26H,9-10H2,1-5H3,(H,27,28)/p+1
AuxInfo	1/1/N:17,18,19,20,21,1,2,3,22,23,4,5,6,7,15,13,8,10,9,14,12,11,16,31,28,24,25,27,29,26,30/E:(3,4)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCN+NNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5s8;s4;d7;s5d10;d3s11;d6;;s14;s7;s15;;;;;s22;s6d15;s8d16;s9s14s15;s11s16;s10s22;s19s20s23;s12s21;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;s28;s24;s29;/rC:4.3509,-3.5026,0;5.2139,-2.9973,0;3.4788,-3.0029,0;.8679,-.4978,0;.8679,1.5134,0;4.224,1.6775,0;5.2135,-1.9973,0;1.7371,0,0;1.7358,1.0056,0;;4.3413,-1.4975,0;0,1.0056,0;3.4695,-1.9978,0;3.4726,1.0054,0;2.814,2.4976,0;3.4748,.0022,0;6.0786,-1.4957,0;2.1472,3.2429,0;-.51,-3.8757,0;-1.5086,-4.8771,0;-1.732,1.0006,0;-1.5129,-1.8772,0;-1.5115,-2.8772,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-1.5143,-.8772,0;-1.51,-3.8771,0;-.8675,1.5031,0;2.6019,-1.5007,0;4.3533,-4.0026,0;5.6477,-3.2459,0;3.0473,-3.2556,0;.8677,-.9978,0;.8679,2.0134,0;4.7127,1.5719,0;5.8278,-1.0631,0;6.5112,-1.2449,0;6.3294,-1.9282,0;2.5199,3.5763,0;1.7746,2.9095,0;1.8139,3.6155,0;-.5107,-3.3757,0;-.5093,-4.3757,0;-.01,-3.875,0;-1.0086,-4.8764,0;-2.0086,-4.8779,0;-1.5079,-5.3771,0;-1.9833,1.4329,0;-1.4808,.5683,0;-2.1643,.7493,0;-2.0129,-1.8779,0;-1.0129,-1.8764,0;-1.0115,-2.8764,0;-2.0115,-2.8779,0;4.7739,-.2474,0;-1.9477,-.6278,0;4.0684,3.0321,0;-2.01,-3.8779,0;
Duplicates	CHEMBL106213_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106213_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106213_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106213_p7.sdf