CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107183 (7641)

Formula C₂₄H₁₉ClN₄O

MW 414.89

InChIKey IRTXXNQFMQSXOH-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.74

logP 6.2399

PSA 51.45

MR 120.992

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.80738

PM7_Total_Energy_ev -4509.4445

PM7_Electronic_Energy_ev -38127.88279

PM7_Dipole_Debye 2.49744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.493

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 412.17

PM7_COSMO_Volue_cubic_ang 480.79

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 8.493

PM7_Energy_Gap_ev 7.852

PM7_Global_Hardness_ev 3.926

PM7_Global_Softness_ev 0.2547121752419766

PM7_Chemical_Potential_ev -4.567

PM7_Electronigativity_ev 4.567

PM7_Back_Donation_Energy_ev -0.9815

PM7_Electrophilicity_ev 2.656328196637799

OPENEYE_Name 9-benzyloxy-~{N}-(2-chloro-6-methyl-phenyl)imidazo[1,5-a]quinoxalin-4-amine

SMILES c1ccc(cc1)COc2cccc3c2n4cncc4c(n3)Nc5c(cccc5Cl)C

Canonical_SMILES Cc1cccc(c1Nc1nc2cccc(c2n2c1cnc2)OCc1ccccc1)Cl

InChI 1/C24H19ClN4O/c1-16-7-5-10-18(25)22(16)28-24-20-13-26-15-29(20)23-19(27-24)11-6-12-21(23)30-14-17-8-3-2-4-9-17/h2-13,15H,14H2,1H3,(H,27,28)/f/h28H

InChI_3D 1S/C24H19ClN4O/c1-16-7-5-10-18(25)22(16)28-24-20-13-26-15-29(20)23-19(27-24)11-6-12-21(23)30-14-17-8-3-2-4-9-17/h2-13,15H,14H2,1H3,(H,27,28)

AuxInfo 1/1/N:23,1,2,3,4,5,8,6,7,11,9,10,12,24,13,15,14,20,16,21,19,18,17,22,30,25,26,28,27,29/E:(3,4)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;s5;s4;;;d6s7;s8;s9;d16;d15;d10s17;d11s18;d12;s21;s15;s14;s12d13;s16d22;s13s17s21;s18s22;s19s24;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s28;/rC:-2.6052,4.5186,0;-1.7406,5.0211,0;-2.6081,3.5186,0;4.3509,-3.5026,0;;-.8701,4.5185,0;-1.7376,3.016,0;5.2139,-2.9973,0;.8679,-.4978,0;0,1.0056,0;3.4788,-3.0029,0;4.224,1.6775,0;2.814,2.4976,0;-.8642,3.5134,0;5.2135,-1.9973,0;1.7371,0,0;1.7358,1.0056,0;4.3413,-1.4975,0;.8679,1.5134,0;3.4695,-1.9978,0;3.4726,1.0054,0;3.4748,.0022,0;6.0786,-1.4957,0;.0019,3.0134,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;.8679,2.5134,0;2.6019,-1.5007,0;-3.0382,4.7686,0;-1.7413,5.5211,0;-3.0415,3.2692,0;4.3533,-4.0026,0;-.4327,-.2506,0;-.4378,4.7698,0;-1.7391,2.516,0;5.6477,-3.2459,0;.8677,-.9978,0;-.4337,1.2543,0;3.0473,-3.2556,0;4.7127,1.5719,0;2.4806,2.8702,0;5.8278,-1.0631,0;6.3294,-1.9282,0;6.5112,-1.2449,0;.2519,3.4464,0;-.2481,2.5804,0;4.7739,-.2474,0;

Duplicates CHEMBL107183

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107183.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107183.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107183.sdf

Formula	C₂₄H₁₉ClN₄O
MW	414.89
InChIKey	IRTXXNQFMQSXOH-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.74
logP	6.2399
PSA	51.45
MR	120.992
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.80738
PM7_Total_Energy_ev	-4509.4445
PM7_Electronic_Energy_ev	-38127.88279
PM7_Dipole_Debye	2.49744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.493
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	412.17
PM7_COSMO_Volue_cubic_ang	480.79
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	8.493
PM7_Energy_Gap_ev	7.852
PM7_Global_Hardness_ev	3.926
PM7_Global_Softness_ev	0.2547121752419766
PM7_Chemical_Potential_ev	-4.567
PM7_Electronigativity_ev	4.567
PM7_Back_Donation_Energy_ev	-0.9815
PM7_Electrophilicity_ev	2.656328196637799
OPENEYE_Name	9-benzyloxy-~{N}-(2-chloro-6-methyl-phenyl)imidazo[1,5-a]quinoxalin-4-amine
SMILES	c1ccc(cc1)COc2cccc3c2n4cncc4c(n3)Nc5c(cccc5Cl)C
Canonical_SMILES	Cc1cccc(c1Nc1nc2cccc(c2n2c1cnc2)OCc1ccccc1)Cl
InChI	1/C24H19ClN4O/c1-16-7-5-10-18(25)22(16)28-24-20-13-26-15-29(20)23-19(27-24)11-6-12-21(23)30-14-17-8-3-2-4-9-17/h2-13,15H,14H2,1H3,(H,27,28)/f/h28H
InChI_3D	1S/C24H19ClN4O/c1-16-7-5-10-18(25)22(16)28-24-20-13-26-15-29(20)23-19(27-24)11-6-12-21(23)30-14-17-8-3-2-4-9-17/h2-13,15H,14H2,1H3,(H,27,28)
AuxInfo	1/1/N:23,1,2,3,4,5,8,6,7,11,9,10,12,24,13,15,14,20,16,21,19,18,17,22,30,25,26,28,27,29/E:(3,4)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;s5;s4;;;d6s7;s8;s9;d16;d15;d10s17;d11s18;d12;s21;s15;s14;s12d13;s16d22;s13s17s21;s18s22;s19s24;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s28;/rC:-2.6052,4.5186,0;-1.7406,5.0211,0;-2.6081,3.5186,0;4.3509,-3.5026,0;;-.8701,4.5185,0;-1.7376,3.016,0;5.2139,-2.9973,0;.8679,-.4978,0;0,1.0056,0;3.4788,-3.0029,0;4.224,1.6775,0;2.814,2.4976,0;-.8642,3.5134,0;5.2135,-1.9973,0;1.7371,0,0;1.7358,1.0056,0;4.3413,-1.4975,0;.8679,1.5134,0;3.4695,-1.9978,0;3.4726,1.0054,0;3.4748,.0022,0;6.0786,-1.4957,0;.0019,3.0134,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;.8679,2.5134,0;2.6019,-1.5007,0;-3.0382,4.7686,0;-1.7413,5.5211,0;-3.0415,3.2692,0;4.3533,-4.0026,0;-.4327,-.2506,0;-.4378,4.7698,0;-1.7391,2.516,0;5.6477,-3.2459,0;.8677,-.9978,0;-.4337,1.2543,0;3.0473,-3.2556,0;4.7127,1.5719,0;2.4806,2.8702,0;5.8278,-1.0631,0;6.3294,-1.9282,0;6.5112,-1.2449,0;.2519,3.4464,0;-.2481,2.5804,0;4.7739,-.2474,0;
Duplicates	CHEMBL107183
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107183.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107183.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107183.sdf