CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110783_p7 (11669)

Formula C₂₃H₂₆ClN₆

MW 421.95

InChIKey HIEYQVDWMVWKRZ-ISHNQHAVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 5.0199

PSA 49.9

MR 132.042

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 256.59055

PM7_Total_Energy_ev -4552.05968

PM7_Electronic_Energy_ev -40864.22667

PM7_Dipole_Debye 28.51604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.154

PM7_LUMO_Energy_ev -3.901

PM7_COSMO_Area_square_ang 423.18

PM7_COSMO_Volue_cubic_ang 503

PM7_Electron_Affinity_ev 3.901

PM7_Ionization_Energy_ev 10.154

PM7_Energy_Gap_ev 6.253

PM7_Global_Hardness_ev 3.1265

PM7_Global_Softness_ev 0.31984647369262753

PM7_Chemical_Potential_ev -7.0275

PM7_Electronigativity_ev 7.0275

PM7_Back_Donation_Energy_ev -0.781625

PM7_Electrophilicity_ev 7.8979299936030705

OPENEYE_Name ~{N}-(2-chloro-6-methyl-phenyl)-8-[(4~{S})-4-methyl-1,4-diazepan-4-ium-1-yl]imidazo[1,5-a]quinoxalin-4-amine

SMILES c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(ccc4n2)N5CCC[NH+](CC5)C)C

Canonical_SMILES C[N@H+]1CCCN(CC1)c1ccc2c(c1)n1cncc1c(n2)Nc1c(C)cccc1Cl

InChI 1/C23H25ClN6/c1-16-5-3-6-18(24)22(16)27-23-21-14-25-15-30(21)20-13-17(7-8-19(20)26-23)29-10-4-9-28(2)11-12-29/h3,5-8,13-15H,4,9-12H2,1-2H3,(H,26,27)/p+1/fC23H26ClN6/h27-28H/q+1

InChI_3D 1S/C23H25ClN6/c1-16-5-3-6-18(24)22(16)27-23-21-14-25-15-30(21)20-13-17(7-8-19(20)26-23)29-10-4-9-28(2)11-12-29/h3,5-8,13-15H,4,9-12H2,1-2H3,(H,26,27)/p+1

AuxInfo 1/1/N:22,23,1,17,2,5,4,3,19,18,21,20,6,7,8,9,12,14,10,11,15,13,16,30,24,25,29,28,27,26/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s3;s6d10;s4d6;d9;d5s13;d7;s15;;s17;s17;;s20;s9;;s7d8;s10d16;s8s11s15;s12s18s20;s19s21s23;s13s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s29;s28;/rC:4.3512,-4.2526,0;5.2141,-3.7473,0;.8679,-.4978,0;;3.479,-3.7529,0;.8679,1.5134,0;4.224,1.6775,0;2.814,2.4976,0;5.2137,-2.7473,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;4.3416,-2.2475,0;3.4698,-2.7478,0;3.4726,1.0054,0;3.4748,.0022,0;-1.5355,3.1848,0;-.7969,2.5006,0;-2.5279,3.0384,0;-1.6985,.9345,0;-2.6603,1.2305,0;6.0789,-2.2457,0;-4.311,3.3552,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5031,0;-3.0257,2.1676,0;4.341,-.4975,0;2.6021,-2.2507,0;4.3536,-4.7526,0;5.648,-3.9959,0;.8677,-.9978,0;-.4327,-.2506,0;3.0476,-4.0056,0;.8679,2.0134,0;4.7127,1.5719,0;2.4806,2.8702,0;-1.1223,3.4663,0;-1.7174,3.6506,0;-.3186,2.3547,0;-.5477,2.9341,0;-2.4902,3.5369,0;-3.0059,3.1849,0;-1.948,.5013,0;-1.3315,.5949,0;-3.1548,1.1566,0;-2.6978,.7319,0;5.8281,-1.8131,0;6.3296,-2.6782,0;6.5114,-1.9949,0;-3.9717,3.7224,0;-4.6504,2.9879,0;-4.6783,3.6945,0;4.7739,-.2474,0;-3.4388,1.8859,0;

Duplicates CHEMBL110783_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110783_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110783_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110783_p7.sdf

Formula	C₂₃H₂₆ClN₆
MW	421.95
InChIKey	HIEYQVDWMVWKRZ-ISHNQHAVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	5.0199
PSA	49.9
MR	132.042
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	256.59055
PM7_Total_Energy_ev	-4552.05968
PM7_Electronic_Energy_ev	-40864.22667
PM7_Dipole_Debye	28.51604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.154
PM7_LUMO_Energy_ev	-3.901
PM7_COSMO_Area_square_ang	423.18
PM7_COSMO_Volue_cubic_ang	503
PM7_Electron_Affinity_ev	3.901
PM7_Ionization_Energy_ev	10.154
PM7_Energy_Gap_ev	6.253
PM7_Global_Hardness_ev	3.1265
PM7_Global_Softness_ev	0.31984647369262753
PM7_Chemical_Potential_ev	-7.0275
PM7_Electronigativity_ev	7.0275
PM7_Back_Donation_Energy_ev	-0.781625
PM7_Electrophilicity_ev	7.8979299936030705
OPENEYE_Name	~{N}-(2-chloro-6-methyl-phenyl)-8-[(4~{S})-4-methyl-1,4-diazepan-4-ium-1-yl]imidazo[1,5-a]quinoxalin-4-amine
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(ccc4n2)N5CCC[NH+](CC5)C)C
Canonical_SMILES	C[N@H+]1CCCN(CC1)c1ccc2c(c1)n1cncc1c(n2)Nc1c(C)cccc1Cl
InChI	1/C23H25ClN6/c1-16-5-3-6-18(24)22(16)27-23-21-14-25-15-30(21)20-13-17(7-8-19(20)26-23)29-10-4-9-28(2)11-12-29/h3,5-8,13-15H,4,9-12H2,1-2H3,(H,26,27)/p+1/fC23H26ClN6/h27-28H/q+1
InChI_3D	1S/C23H25ClN6/c1-16-5-3-6-18(24)22(16)27-23-21-14-25-15-30(21)20-13-17(7-8-19(20)26-23)29-10-4-9-28(2)11-12-29/h3,5-8,13-15H,4,9-12H2,1-2H3,(H,26,27)/p+1
AuxInfo	1/1/N:22,23,1,17,2,5,4,3,19,18,21,20,6,7,8,9,12,14,10,11,15,13,16,30,24,25,29,28,27,26/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s3;s6d10;s4d6;d9;d5s13;d7;s15;;s17;s17;;s20;s9;;s7d8;s10d16;s8s11s15;s12s18s20;s19s21s23;s13s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s29;s28;/rC:4.3512,-4.2526,0;5.2141,-3.7473,0;.8679,-.4978,0;;3.479,-3.7529,0;.8679,1.5134,0;4.224,1.6775,0;2.814,2.4976,0;5.2137,-2.7473,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;4.3416,-2.2475,0;3.4698,-2.7478,0;3.4726,1.0054,0;3.4748,.0022,0;-1.5355,3.1848,0;-.7969,2.5006,0;-2.5279,3.0384,0;-1.6985,.9345,0;-2.6603,1.2305,0;6.0789,-2.2457,0;-4.311,3.3552,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5031,0;-3.0257,2.1676,0;4.341,-.4975,0;2.6021,-2.2507,0;4.3536,-4.7526,0;5.648,-3.9959,0;.8677,-.9978,0;-.4327,-.2506,0;3.0476,-4.0056,0;.8679,2.0134,0;4.7127,1.5719,0;2.4806,2.8702,0;-1.1223,3.4663,0;-1.7174,3.6506,0;-.3186,2.3547,0;-.5477,2.9341,0;-2.4902,3.5369,0;-3.0059,3.1849,0;-1.948,.5013,0;-1.3315,.5949,0;-3.1548,1.1566,0;-2.6978,.7319,0;5.8281,-1.8131,0;6.3296,-2.6782,0;6.5114,-1.9949,0;-3.9717,3.7224,0;-4.6504,2.9879,0;-4.6783,3.6945,0;4.7739,-.2474,0;-3.4388,1.8859,0;
Duplicates	CHEMBL110783_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110783_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110783_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110783_p7.sdf