CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187457_t0 (2529378)

Formula C₂₈H₂₃ClN₄S

MW 483.03

InChIKey LJPMCVJQNGSQSI-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 8.66

logP 8.0901

PSA 81.84

MR 143.134

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.90864

PM7_Total_Energy_ev -4935.95872

PM7_Electronic_Energy_ev -42266.34143

PM7_Dipole_Debye 8.72969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.147

PM7_LUMO_Energy_ev -0.991

PM7_COSMO_Area_square_ang 499.64

PM7_COSMO_Volue_cubic_ang 558.55

PM7_Electron_Affinity_ev 0.991

PM7_Ionization_Energy_ev 8.147

PM7_Energy_Gap_ev 7.156

PM7_Global_Hardness_ev 3.578

PM7_Global_Softness_ev 0.27948574622694244

PM7_Chemical_Potential_ev -4.569

PM7_Electronigativity_ev 4.569

PM7_Back_Donation_Energy_ev -0.8945

PM7_Electrophilicity_ev 2.9172388205701507

OPENEYE_Name ~{N}-[4-[2-(5-chloro-2-thienyl)ethynyl]phenyl]-2-cyclohexyl-1~{H}-imidazo[4,5-c]quinolin-4-amine

SMILES C(#Cc1ccc(s1)Cl)c2ccc(cc2)Nc3c4c(c5ccccc5n3)[nH]c(n4)C6CCCCC6

Canonical_SMILES Clc1ccc(s1)C#Cc1ccc(cc1)Nc1nc2ccccc2c2c1nc([nH]2)C1CCCCC1

InChI 1/C28H23ClN4S/c29-24-17-16-21(34-24)15-12-18-10-13-20(14-11-18)30-28-26-25(22-8-4-5-9-23(22)31-28)32-27(33-26)19-6-2-1-3-7-19/h4-5,8-11,13-14,16-17,19H,1-3,6-7H2,(H,30,31)(H,32,33)/f/h30,32H

InChI_3D 1S/C28H23ClN4S/c29-24-17-16-21(34-24)15-12-18-10-13-20(14-11-18)30-28-26-25(22-8-4-5-9-23(22)31-28)32-27(33-26)19-6-2-1-3-7-19/h4-5,8-11,13-14,16-17,19H,1-3,6-7H2,(H,30,31)(H,32,33)

AuxInfo 1/1/N:23,24,25,3,4,26,27,8,9,5,6,1,10,11,2,7,12,13,28,19,14,15,16,21,18,17,22,20,34,32,29,31,30,33/E:(2,3)(6,7)(10,11)(13,14)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNSClHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;s3;s4;d5;s6;s7;s1s5d6;s2d7;d8;d9s15;;s15d17;s10d11;s17;d12;;;s23;s23;s24;s25;s22s26s27;s16d20;s17d22;s18s22;s19s20;s14s21;s21;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s31;s32;/rC:4.3423,-4.5079,0;4.3427,-5.5079,0;0,1.0056,0;;3.4743,-3.0107,0;5.2093,-3.0101,0;3.5324,-7.0935,0;.8679,1.5134,0;.8679,-.4978,0;3.474,-2.0055,0;5.209,-2.0049,0;3.8419,-8.046,0;4.342,-3.5079,0;4.343,-6.5079,0;1.7358,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;4.3413,-1.4975,0;3.4748,.0022,0;4.8434,-8.0485,0;3.817,2.5999,0;6.5895,4.7904,0;6.4137,3.806,0;5.8287,5.4394,0;5.4673,3.4671,0;4.8823,5.1005,0;4.6969,4.1126,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;4.341,-.4975,0;5.1543,-7.0932,0;5.43,-8.8584,0;-.4337,1.2543,0;-.4327,-.2506,0;3.0418,-3.2615,0;5.6421,-3.2606,0;3.0571,-6.9383,0;.8679,2.0134,0;.8677,-.9978,0;3.0402,-1.7569,0;5.6427,-1.7561,0;3.5474,-8.4501,0;6.8422,5.2219,0;7.0587,4.6175,0;6.9137,3.8044,0;6.4984,3.3132,0;5.5814,5.874,0;6.214,5.7581,0;5.7159,3.0333,0;5.0839,3.1462,0;4.3824,5.1051,0;4.799,5.5935,0;4.2282,4.287,0;2.4806,2.8702,0;4.7739,-.2474,0;

Duplicates CHEMBL5187457_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187457_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187457_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187457_t0.sdf

Formula	C₂₈H₂₃ClN₄S
MW	483.03
InChIKey	LJPMCVJQNGSQSI-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	8.66
logP	8.0901
PSA	81.84
MR	143.134
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.90864
PM7_Total_Energy_ev	-4935.95872
PM7_Electronic_Energy_ev	-42266.34143
PM7_Dipole_Debye	8.72969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.147
PM7_LUMO_Energy_ev	-0.991
PM7_COSMO_Area_square_ang	499.64
PM7_COSMO_Volue_cubic_ang	558.55
PM7_Electron_Affinity_ev	0.991
PM7_Ionization_Energy_ev	8.147
PM7_Energy_Gap_ev	7.156
PM7_Global_Hardness_ev	3.578
PM7_Global_Softness_ev	0.27948574622694244
PM7_Chemical_Potential_ev	-4.569
PM7_Electronigativity_ev	4.569
PM7_Back_Donation_Energy_ev	-0.8945
PM7_Electrophilicity_ev	2.9172388205701507
OPENEYE_Name	~{N}-[4-[2-(5-chloro-2-thienyl)ethynyl]phenyl]-2-cyclohexyl-1~{H}-imidazo[4,5-c]quinolin-4-amine
SMILES	C(#Cc1ccc(s1)Cl)c2ccc(cc2)Nc3c4c(c5ccccc5n3)[nH]c(n4)C6CCCCC6
Canonical_SMILES	Clc1ccc(s1)C#Cc1ccc(cc1)Nc1nc2ccccc2c2c1nc([nH]2)C1CCCCC1
InChI	1/C28H23ClN4S/c29-24-17-16-21(34-24)15-12-18-10-13-20(14-11-18)30-28-26-25(22-8-4-5-9-23(22)31-28)32-27(33-26)19-6-2-1-3-7-19/h4-5,8-11,13-14,16-17,19H,1-3,6-7H2,(H,30,31)(H,32,33)/f/h30,32H
InChI_3D	1S/C28H23ClN4S/c29-24-17-16-21(34-24)15-12-18-10-13-20(14-11-18)30-28-26-25(22-8-4-5-9-23(22)31-28)32-27(33-26)19-6-2-1-3-7-19/h4-5,8-11,13-14,16-17,19H,1-3,6-7H2,(H,30,31)(H,32,33)
AuxInfo	1/1/N:23,24,25,3,4,26,27,8,9,5,6,1,10,11,2,7,12,13,28,19,14,15,16,21,18,17,22,20,34,32,29,31,30,33/E:(2,3)(6,7)(10,11)(13,14)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNSClHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;s3;s4;d5;s6;s7;s1s5d6;s2d7;d8;d9s15;;s15d17;s10d11;s17;d12;;;s23;s23;s24;s25;s22s26s27;s16d20;s17d22;s18s22;s19s20;s14s21;s21;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s31;s32;/rC:4.3423,-4.5079,0;4.3427,-5.5079,0;0,1.0056,0;;3.4743,-3.0107,0;5.2093,-3.0101,0;3.5324,-7.0935,0;.8679,1.5134,0;.8679,-.4978,0;3.474,-2.0055,0;5.209,-2.0049,0;3.8419,-8.046,0;4.342,-3.5079,0;4.343,-6.5079,0;1.7358,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;4.3413,-1.4975,0;3.4748,.0022,0;4.8434,-8.0485,0;3.817,2.5999,0;6.5895,4.7904,0;6.4137,3.806,0;5.8287,5.4394,0;5.4673,3.4671,0;4.8823,5.1005,0;4.6969,4.1126,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;4.341,-.4975,0;5.1543,-7.0932,0;5.43,-8.8584,0;-.4337,1.2543,0;-.4327,-.2506,0;3.0418,-3.2615,0;5.6421,-3.2606,0;3.0571,-6.9383,0;.8679,2.0134,0;.8677,-.9978,0;3.0402,-1.7569,0;5.6427,-1.7561,0;3.5474,-8.4501,0;6.8422,5.2219,0;7.0587,4.6175,0;6.9137,3.8044,0;6.4984,3.3132,0;5.5814,5.874,0;6.214,5.7581,0;5.7159,3.0333,0;5.0839,3.1462,0;4.3824,5.1051,0;4.799,5.5935,0;4.2282,4.287,0;2.4806,2.8702,0;4.7739,-.2474,0;
Duplicates	CHEMBL5187457_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187457_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187457_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187457_t0.sdf