CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106654_p0 (7037)

Formula C₂₃H₂₅ClN₆O

MW 436.94

InChIKey UDYOEGZFPHBITI-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.4159

PSA 66.72

MR 129.135

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.23459

PM7_Total_Energy_ev -4840.21133

PM7_Electronic_Energy_ev -41302.86572

PM7_Dipole_Debye 4.11254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.899

PM7_LUMO_Energy_ev -0.613

PM7_COSMO_Area_square_ang 444.21

PM7_COSMO_Volue_cubic_ang 509.21

PM7_Electron_Affinity_ev 0.613

PM7_Ionization_Energy_ev 7.899

PM7_Energy_Gap_ev 7.286

PM7_Global_Hardness_ev 3.643

PM7_Global_Softness_ev 0.2744990392533626

PM7_Chemical_Potential_ev -4.256

PM7_Electronigativity_ev 4.256

PM7_Back_Donation_Energy_ev -0.91075

PM7_Electrophilicity_ev 2.4860741147405983

OPENEYE_Name ~{N}4-(2-chloro-6-methyl-phenyl)-~{N}8-(2-morpholinoethyl)imidazo[1,5-a]quinoxaline-4,8-diamine

SMILES c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(ccc4n2)NCCN5CCOCC5)C

Canonical_SMILES Cc1cccc(c1Nc1nc2ccc(cc2n2c1cnc2)NCCN1CCOCC1)Cl

InChI 1/C23H25ClN6O/c1-16-3-2-4-18(24)22(16)28-23-21-14-25-15-30(21)20-13-17(5-6-19(20)27-23)26-7-8-29-9-11-31-12-10-29/h2-6,13-15,26H,7-12H2,1H3,(H,27,28)/f/h28H

InChI_3D 1S/C23H25ClN6O/c1-16-3-2-4-18(24)22(16)28-23-21-14-25-15-30(21)20-13-17(5-6-19(20)27-23)26-7-8-29-9-11-31-12-10-29/h2-6,13-15,26H,7-12H2,1H3,(H,27,28)

AuxInfo 1/1/N:21,1,2,5,4,3,23,22,17,18,19,20,6,7,8,9,12,14,10,11,15,13,16,31,24,29,25,28,27,26,30/E:(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s3;s6d10;s4d6;d9;d5s13;d7;s15;;;s17;s18;s9;;s22;s7d8;s10d16;s8s11s15;s17s18s22;s13s16;s12s23;s19s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;s29;/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;-3.4554,-1.0044,0;-4.3272,.4956,0;-4.3245,-1.5095,0;-5.1963,-.0095,0;6.0789,-2.2457,0;-2.5966,.4981,0;-1.732,1.0006,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;-3.4612,-.0044,0;4.341,-.4975,0;-.8675,1.5031,0;-5.1993,-1.0146,0;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;-2.9634,-.9152,0;-3.2826,-1.4736,0;-4.6494,.878,0;-4.0062,.8789,0;-4.0012,-1.891,0;-4.6432,-1.8948,0;-5.6888,-.0958,0;-5.3678,.4602,0;5.8281,-1.8131,0;6.3296,-2.6782,0;6.5114,-1.9949,0;-2.3454,.0658,0;-2.8479,.9304,0;-1.9833,1.4329,0;-1.4808,.5683,0;4.7739,-.2474,0;-.8689,2.0031,0;

Duplicates CHEMBL106654_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106654_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106654_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106654_p0.sdf

Formula	C₂₃H₂₅ClN₆O
MW	436.94
InChIKey	UDYOEGZFPHBITI-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.4159
PSA	66.72
MR	129.135
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.23459
PM7_Total_Energy_ev	-4840.21133
PM7_Electronic_Energy_ev	-41302.86572
PM7_Dipole_Debye	4.11254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.899
PM7_LUMO_Energy_ev	-0.613
PM7_COSMO_Area_square_ang	444.21
PM7_COSMO_Volue_cubic_ang	509.21
PM7_Electron_Affinity_ev	0.613
PM7_Ionization_Energy_ev	7.899
PM7_Energy_Gap_ev	7.286
PM7_Global_Hardness_ev	3.643
PM7_Global_Softness_ev	0.2744990392533626
PM7_Chemical_Potential_ev	-4.256
PM7_Electronigativity_ev	4.256
PM7_Back_Donation_Energy_ev	-0.91075
PM7_Electrophilicity_ev	2.4860741147405983
OPENEYE_Name	~{N}4-(2-chloro-6-methyl-phenyl)-~{N}8-(2-morpholinoethyl)imidazo[1,5-a]quinoxaline-4,8-diamine
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(ccc4n2)NCCN5CCOCC5)C
Canonical_SMILES	Cc1cccc(c1Nc1nc2ccc(cc2n2c1cnc2)NCCN1CCOCC1)Cl
InChI	1/C23H25ClN6O/c1-16-3-2-4-18(24)22(16)28-23-21-14-25-15-30(21)20-13-17(5-6-19(20)27-23)26-7-8-29-9-11-31-12-10-29/h2-6,13-15,26H,7-12H2,1H3,(H,27,28)/f/h28H
InChI_3D	1S/C23H25ClN6O/c1-16-3-2-4-18(24)22(16)28-23-21-14-25-15-30(21)20-13-17(5-6-19(20)27-23)26-7-8-29-9-11-31-12-10-29/h2-6,13-15,26H,7-12H2,1H3,(H,27,28)
AuxInfo	1/1/N:21,1,2,5,4,3,23,22,17,18,19,20,6,7,8,9,12,14,10,11,15,13,16,31,24,29,25,28,27,26,30/E:(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s3;s6d10;s4d6;d9;d5s13;d7;s15;;;s17;s18;s9;;s22;s7d8;s10d16;s8s11s15;s17s18s22;s13s16;s12s23;s19s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;s29;/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;-3.4554,-1.0044,0;-4.3272,.4956,0;-4.3245,-1.5095,0;-5.1963,-.0095,0;6.0789,-2.2457,0;-2.5966,.4981,0;-1.732,1.0006,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;-3.4612,-.0044,0;4.341,-.4975,0;-.8675,1.5031,0;-5.1993,-1.0146,0;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;-2.9634,-.9152,0;-3.2826,-1.4736,0;-4.6494,.878,0;-4.0062,.8789,0;-4.0012,-1.891,0;-4.6432,-1.8948,0;-5.6888,-.0958,0;-5.3678,.4602,0;5.8281,-1.8131,0;6.3296,-2.6782,0;6.5114,-1.9949,0;-2.3454,.0658,0;-2.8479,.9304,0;-1.9833,1.4329,0;-1.4808,.5683,0;4.7739,-.2474,0;-.8689,2.0031,0;
Duplicates	CHEMBL106654_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106654_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106654_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106654_p0.sdf