CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102374_p7 (2525)

Formula C₃₀H₃₄ClN₆O₃S

MW 594.15

InChIKey LWEMYLDZYHMVFF-KYMSUNTKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.06

logP 6.33978

PSA 123.96

MR 167.126

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.57104

PM7_Total_Energy_ev -6582.2448

PM7_Electronic_Energy_ev -72864.09456

PM7_Dipole_Debye 17.06351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.398

PM7_LUMO_Energy_ev -3.918

PM7_COSMO_Area_square_ang 496.72

PM7_COSMO_Volue_cubic_ang 716.2

PM7_Electron_Affinity_ev 3.918

PM7_Ionization_Energy_ev 10.398

PM7_Energy_Gap_ev 6.48

PM7_Global_Hardness_ev 3.24

PM7_Global_Softness_ev 0.30864197530864196

PM7_Chemical_Potential_ev -7.158

PM7_Electronigativity_ev 7.158

PM7_Back_Donation_Energy_ev -0.81

PM7_Electrophilicity_ev 7.906938888888889

OPENEYE_Name 4-[3-chloro-4-(1,4,5-trimethylimidazol-2-yl)sulfanyl-anilino]-6-methoxy-7-(3-morpholin-4-ium-4-ylpropoxy)quinoline-3-carbonitrile

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)Cl)Sc4nc(c(n4C)C)C)OC)OCCC[NH+]5CCOCC5

Canonical_SMILES N#Cc1cnc2c(c1Nc1ccc(c(c1)Cl)Sc1nc(c(n1C)C)C)cc(c(c2)OCCC[NH+]1CCOCC1)OC

InChI 1/C30H33ClN6O3S/c1-19-20(2)36(3)30(34-19)41-28-7-6-22(14-24(28)31)35-29-21(17-32)18-33-25-16-27(26(38-4)15-23(25)29)40-11-5-8-37-9-12-39-13-10-37/h6-7,14-16,18H,5,8-13H2,1-4H3,(H,33,35)/p+1/fC30H34ClN6O3S/h35,37H/q+1

InChI_3D 1S/C30H33ClN6O3S/c1-19-20(2)36(3)30(34-19)41-28-7-6-22(14-24(28)31)35-29-21(17-32)18-33-25-16-27(26(38-4)15-23(25)29)40-11-5-8-37-9-12-39-13-10-37/h6-7,14-16,18H,5,8-13H2,1-4H3,(H,33,35)/p+1

AuxInfo 1/1/N:24,25,26,27,28,2,3,29,20,21,30,22,23,6,4,5,1,7,17,18,8,11,9,16,10,13,14,15,12,19,41,31,32,33,36,34,35,38,37,39,40/E:(9,10)(12,13)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;s1s7;d4;d5s9;s2d6;d8s9;s4;s5d13;s3;s6d15;;d17;;;;s20;s21;s17;s18;;;;s28;s28;t1;d7s10;s17d19;s18s19s26;s20s21s29;s11s12;s22s23;s13s27;s14s30;s15s19;s16;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s36;s35;/rC:4.3437,-.5122,0;3.4532,-3.7601,0;4.3143,-4.2687,0;.8707,-.4993,0;.8707,1.5185,0;4.3314,-2.2636,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;5.1883,-3.7722,0;5.2013,-2.7672,0;6.1681,-7.1995,0;7.1681,-7.2082,0;6.6851,-5.6623,0;-5.6116,-1.6513,0;-5.3171,.0585,0;-6.6022,-1.4806,0;-6.3077,.2292,0;5.5723,-8.0026,0;7.7464,-8.024,0;8.4461,-5.9647,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;5.2069,-1.017,0;2.6125,1.5125,0;5.8695,-6.2437,0;7.4912,-6.2615,0;-4.9741,-.8808,0;2.5941,-2.2553,0;-6.9553,-.5395,0;-.8653,-.5013,0;-.8675,1.5063,0;6.6951,-4.6623,0;6.0708,-2.2733,0;3.0185,-4.0071,0;4.31,-4.7687,0;.8712,-.9993,0;.8707,2.0185,0;4.3334,-1.7636,0;3.9191,1.2491,0;-5.1772,-1.8987,0;-5.7803,-2.122,0;-5.3185,.5585,0;-4.8248,.1463,0;-6.5993,-1.9806,0;-7.0939,-1.5713,0;-6.7407,.4792,0;-6.1376,.6994,0;5.1707,-7.7047,0;5.9739,-8.3005,0;5.2744,-8.4042,0;7.3385,-8.3131,0;8.1543,-7.7348,0;8.0356,-8.4319,0;8.5945,-6.4422,0;8.2977,-5.4873,0;8.9236,-5.8163,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;2.1597,-2.5029,0;-4.6508,-1.2623,0;

Duplicates CHEMBL102374_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102374_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102374_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102374_p7.sdf

Formula	C₃₀H₃₄ClN₆O₃S
MW	594.15
InChIKey	LWEMYLDZYHMVFF-KYMSUNTKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.06
logP	6.33978
PSA	123.96
MR	167.126
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.57104
PM7_Total_Energy_ev	-6582.2448
PM7_Electronic_Energy_ev	-72864.09456
PM7_Dipole_Debye	17.06351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.398
PM7_LUMO_Energy_ev	-3.918
PM7_COSMO_Area_square_ang	496.72
PM7_COSMO_Volue_cubic_ang	716.2
PM7_Electron_Affinity_ev	3.918
PM7_Ionization_Energy_ev	10.398
PM7_Energy_Gap_ev	6.48
PM7_Global_Hardness_ev	3.24
PM7_Global_Softness_ev	0.30864197530864196
PM7_Chemical_Potential_ev	-7.158
PM7_Electronigativity_ev	7.158
PM7_Back_Donation_Energy_ev	-0.81
PM7_Electrophilicity_ev	7.906938888888889
OPENEYE_Name	4-[3-chloro-4-(1,4,5-trimethylimidazol-2-yl)sulfanyl-anilino]-6-methoxy-7-(3-morpholin-4-ium-4-ylpropoxy)quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)Cl)Sc4nc(c(n4C)C)C)OC)OCCC[NH+]5CCOCC5
Canonical_SMILES	N#Cc1cnc2c(c1Nc1ccc(c(c1)Cl)Sc1nc(c(n1C)C)C)cc(c(c2)OCCC[NH+]1CCOCC1)OC
InChI	1/C30H33ClN6O3S/c1-19-20(2)36(3)30(34-19)41-28-7-6-22(14-24(28)31)35-29-21(17-32)18-33-25-16-27(26(38-4)15-23(25)29)40-11-5-8-37-9-12-39-13-10-37/h6-7,14-16,18H,5,8-13H2,1-4H3,(H,33,35)/p+1/fC30H34ClN6O3S/h35,37H/q+1
InChI_3D	1S/C30H33ClN6O3S/c1-19-20(2)36(3)30(34-19)41-28-7-6-22(14-24(28)31)35-29-21(17-32)18-33-25-16-27(26(38-4)15-23(25)29)40-11-5-8-37-9-12-39-13-10-37/h6-7,14-16,18H,5,8-13H2,1-4H3,(H,33,35)/p+1
AuxInfo	1/1/N:24,25,26,27,28,2,3,29,20,21,30,22,23,6,4,5,1,7,17,18,8,11,9,16,10,13,14,15,12,19,41,31,32,33,36,34,35,38,37,39,40/E:(9,10)(12,13)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;s1s7;d4;d5s9;s2d6;d8s9;s4;s5d13;s3;s6d15;;d17;;;;s20;s21;s17;s18;;;;s28;s28;t1;d7s10;s17d19;s18s19s26;s20s21s29;s11s12;s22s23;s13s27;s14s30;s15s19;s16;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s36;s35;/rC:4.3437,-.5122,0;3.4532,-3.7601,0;4.3143,-4.2687,0;.8707,-.4993,0;.8707,1.5185,0;4.3314,-2.2636,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;5.1883,-3.7722,0;5.2013,-2.7672,0;6.1681,-7.1995,0;7.1681,-7.2082,0;6.6851,-5.6623,0;-5.6116,-1.6513,0;-5.3171,.0585,0;-6.6022,-1.4806,0;-6.3077,.2292,0;5.5723,-8.0026,0;7.7464,-8.024,0;8.4461,-5.9647,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;5.2069,-1.017,0;2.6125,1.5125,0;5.8695,-6.2437,0;7.4912,-6.2615,0;-4.9741,-.8808,0;2.5941,-2.2553,0;-6.9553,-.5395,0;-.8653,-.5013,0;-.8675,1.5063,0;6.6951,-4.6623,0;6.0708,-2.2733,0;3.0185,-4.0071,0;4.31,-4.7687,0;.8712,-.9993,0;.8707,2.0185,0;4.3334,-1.7636,0;3.9191,1.2491,0;-5.1772,-1.8987,0;-5.7803,-2.122,0;-5.3185,.5585,0;-4.8248,.1463,0;-6.5993,-1.9806,0;-7.0939,-1.5713,0;-6.7407,.4792,0;-6.1376,.6994,0;5.1707,-7.7047,0;5.9739,-8.3005,0;5.2744,-8.4042,0;7.3385,-8.3131,0;8.1543,-7.7348,0;8.0356,-8.4319,0;8.5945,-6.4422,0;8.2977,-5.4873,0;8.9236,-5.8163,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;2.1597,-2.5029,0;-4.6508,-1.2623,0;
Duplicates	CHEMBL102374_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102374_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102374_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102374_p7.sdf