CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187457_t1 (2529379)

Formula C₂₈H₂₃ClN₄S

MW 483.03

InChIKey LJPMCVJQNGSQSI-UHBIVWOUNA-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 173.37178

PM7_Total_Energy_ev -4935.68667

PM7_Electronic_Energy_ev -42284.12185

PM7_Dipole_Debye 6.1649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.265

PM7_LUMO_Energy_ev -1.083

PM7_COSMO_Area_square_ang 499.27

PM7_COSMO_Volue_cubic_ang 556.8

PM7_Electron_Affinity_ev 1.083

PM7_Ionization_Energy_ev 8.265

PM7_Energy_Gap_ev 7.182

PM7_Global_Hardness_ev 3.591

PM7_Global_Softness_ev 0.278473962684489

PM7_Chemical_Potential_ev -4.674

PM7_Electronigativity_ev 4.674

PM7_Back_Donation_Energy_ev -0.89775

PM7_Electrophilicity_ev 3.041809523809524

OPENEYE_Name ~{N}-[4-[2-(5-chloro-2-thienyl)ethynyl]phenyl]-2-cyclohexyl-3~{H}-imidazo[4,5-c]quinolin-4-amine

SMILES C(#Cc1ccc(s1)Cl)c2ccc(cc2)Nc3c4c(c5ccccc5n3)nc([nH]4)C6CCCCC6

Canonical_SMILES Clc1ccc(s1)C#Cc1ccc(cc1)Nc1nc2ccccc2c2c1[nH]c(n2)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/h30,33H

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;s17s22;s18d22;s19s20;s14s21;s21;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;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;4.3502,6.0929,0;3.5815,5.4533,0;5.2905,5.7525,0;3.7548,4.4631,0;5.4638,4.7623,0;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;4.6003,6.5259,0;3.9679,6.4152,0;3.3329,5.8871,0;3.1113,5.2833,0;5.7905,5.7523,0;5.377,6.2449,0;3.2548,4.4647,0;3.6654,3.9712,0;5.715,4.33,0;5.9335,4.9337,0;5.0801,3.7915,0;4.7127,1.5719,0;4.7739,-.2474,0;

Duplicates CHEMBL5187457_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187457_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187457_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187457_t1.sdf

Formula	C₂₈H₂₃ClN₄S
MW	483.03
InChIKey	LJPMCVJQNGSQSI-UHBIVWOUNA-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	173.37178
PM7_Total_Energy_ev	-4935.68667
PM7_Electronic_Energy_ev	-42284.12185
PM7_Dipole_Debye	6.1649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.265
PM7_LUMO_Energy_ev	-1.083
PM7_COSMO_Area_square_ang	499.27
PM7_COSMO_Volue_cubic_ang	556.8
PM7_Electron_Affinity_ev	1.083
PM7_Ionization_Energy_ev	8.265
PM7_Energy_Gap_ev	7.182
PM7_Global_Hardness_ev	3.591
PM7_Global_Softness_ev	0.278473962684489
PM7_Chemical_Potential_ev	-4.674
PM7_Electronigativity_ev	4.674
PM7_Back_Donation_Energy_ev	-0.89775
PM7_Electrophilicity_ev	3.041809523809524
OPENEYE_Name	~{N}-[4-[2-(5-chloro-2-thienyl)ethynyl]phenyl]-2-cyclohexyl-3~{H}-imidazo[4,5-c]quinolin-4-amine
SMILES	C(#Cc1ccc(s1)Cl)c2ccc(cc2)Nc3c4c(c5ccccc5n3)nc([nH]4)C6CCCCC6
Canonical_SMILES	Clc1ccc(s1)C#Cc1ccc(cc1)Nc1nc2ccccc2c2c1[nH]c(n2)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/h30,33H
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;s17s22;s18d22;s19s20;s14s21;s21;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;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;4.3502,6.0929,0;3.5815,5.4533,0;5.2905,5.7525,0;3.7548,4.4631,0;5.4638,4.7623,0;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;4.6003,6.5259,0;3.9679,6.4152,0;3.3329,5.8871,0;3.1113,5.2833,0;5.7905,5.7523,0;5.377,6.2449,0;3.2548,4.4647,0;3.6654,3.9712,0;5.715,4.33,0;5.9335,4.9337,0;5.0801,3.7915,0;4.7127,1.5719,0;4.7739,-.2474,0;
Duplicates	CHEMBL5187457_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187457_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187457_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187457_t1.sdf