CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103045_p7 (3157)

Formula C₃₀H₃₅ClN₇O₂S

MW 593.17

InChIKey AXHWESODWDIJCC-QIKMGGJMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 11

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 4.24

logP 5.96618

PSA 117.97

MR 172.534

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.59446

PM7_Total_Energy_ev -6486.39218

PM7_Electronic_Energy_ev -72853.26198

PM7_Dipole_Debye 14.581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.754

PM7_LUMO_Energy_ev -3.865

PM7_COSMO_Area_square_ang 494.46

PM7_COSMO_Volue_cubic_ang 718.65

PM7_Electron_Affinity_ev 3.865

PM7_Ionization_Energy_ev 10.754

PM7_Energy_Gap_ev 6.889

PM7_Global_Hardness_ev 3.4445

PM7_Global_Softness_ev 0.2903178980984178

PM7_Chemical_Potential_ev -7.3095

PM7_Electronigativity_ev 7.3095

PM7_Back_Donation_Energy_ev -0.861125

PM7_Electrophilicity_ev 7.755667041660619

OPENEYE_Name 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanyl-anilino]-7-[3-(4-ethylpiperazin-1-ium-1-yl)propoxy]-6-methoxy-quinoline-3-carbonitrile

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)Cl)Sc4nccn4C)OC)OCCC[NH+]5CCN(CC5)CC

Canonical_SMILES CCN1CC[NH+](CC1)CCCOc1cc2ncc(c(c2cc1OC)Nc1ccc(c(c1)Cl)Sc1nccn1C)C#N

InChI 1/C30H34ClN7O2S/c1-4-37-11-13-38(14-12-37)9-5-15-40-27-18-25-23(17-26(27)39-3)29(21(19-32)20-34-25)35-22-6-7-28(24(31)16-22)41-30-33-8-10-36(30)2/h6-8,10,16-18,20H,4-5,9,11-15H2,1-3H3,(H,34,35)/p+1/fC30H35ClN7O2S/h35,38H/q+1

InChI_3D 1S/C30H34ClN7O2S/c1-4-37-11-13-38(14-12-37)9-5-15-40-27-18-25-23(17-26(27)39-3)29(21(19-32)20-34-25)35-22-6-7-28(24(31)16-22)41-30-33-8-10-36(30)2/h6-8,10,16-18,20H,4-5,9,11-15H2,1-3H3,(H,34,35)/p+1

AuxInfo 1/1/N:24,25,26,28,27,2,3,7,29,9,20,21,22,23,30,6,4,5,1,8,10,13,11,18,12,15,16,17,14,19,41,31,33,32,37,34,35,36,38,39,40/E:(11,12)(13,14)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;;d7;s1s8;d4;d5s11;s2d6;d10s11;s4;s5d15;s3;s6d17;;;;s20;s21;;;;;s24;s27;s27;t1;d8s12;s7d19;s9s19s25;s20s21s28;s22s23s29;s13s14;s15s26;s16s30;s17s19;s18;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s37;s36;/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;5.5224,-6.818,0;3.4848,1.0014,0;6.5224,-6.8267,0;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;6.0393,-5.2808,0;-6.3142,.2347,0;-6.6137,-1.4741,0;-5.3242,.0611,0;-5.6237,-1.6476,0;-8.9241,-.1886,0;7.8004,-5.5833,0;-.8638,-1.5013,0;-2.5966,.5012,0;-7.9391,-.3612,0;-3.4611,-.0014,0;-1.732,1.0038,0;5.2069,-1.017,0;2.6125,1.5125,0;5.2237,-5.8622,0;6.8455,-5.8801,0;-6.9541,-.5338,0;-4.9741,-.8808,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;6.0493,-4.2809,0;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;5.2245,-7.2196,0;3.9191,1.2491,0;6.8115,-7.2346,0;-6.748,.4834,0;-6.1441,.7048,0;-6.6136,-1.9741,0;-7.1062,-1.5605,0;-5.3257,.5611,0;-4.8322,.1504,0;-5.1914,-1.8988,0;-5.7951,-2.1173,0;-9.0104,-.6811,0;-8.8378,.3039,0;-9.4166,-.1022,0;7.9488,-6.0607,0;7.652,-5.1058,0;8.2779,-5.4349,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9335,0;-2.3453,.0689,0;-7.8528,.1313,0;-8.0254,-.8537,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;2.1597,-2.5029,0;-4.653,-1.2641,0;

Duplicates CHEMBL103045_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103045_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103045_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103045_p7.sdf

Formula	C₃₀H₃₅ClN₇O₂S
MW	593.17
InChIKey	AXHWESODWDIJCC-QIKMGGJMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	11
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	4.24
logP	5.96618
PSA	117.97
MR	172.534
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.59446
PM7_Total_Energy_ev	-6486.39218
PM7_Electronic_Energy_ev	-72853.26198
PM7_Dipole_Debye	14.581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.754
PM7_LUMO_Energy_ev	-3.865
PM7_COSMO_Area_square_ang	494.46
PM7_COSMO_Volue_cubic_ang	718.65
PM7_Electron_Affinity_ev	3.865
PM7_Ionization_Energy_ev	10.754
PM7_Energy_Gap_ev	6.889
PM7_Global_Hardness_ev	3.4445
PM7_Global_Softness_ev	0.2903178980984178
PM7_Chemical_Potential_ev	-7.3095
PM7_Electronigativity_ev	7.3095
PM7_Back_Donation_Energy_ev	-0.861125
PM7_Electrophilicity_ev	7.755667041660619
OPENEYE_Name	4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanyl-anilino]-7-[3-(4-ethylpiperazin-1-ium-1-yl)propoxy]-6-methoxy-quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)Cl)Sc4nccn4C)OC)OCCC[NH+]5CCN(CC5)CC
Canonical_SMILES	CCN1CC[NH+](CC1)CCCOc1cc2ncc(c(c2cc1OC)Nc1ccc(c(c1)Cl)Sc1nccn1C)C#N
InChI	1/C30H34ClN7O2S/c1-4-37-11-13-38(14-12-37)9-5-15-40-27-18-25-23(17-26(27)39-3)29(21(19-32)20-34-25)35-22-6-7-28(24(31)16-22)41-30-33-8-10-36(30)2/h6-8,10,16-18,20H,4-5,9,11-15H2,1-3H3,(H,34,35)/p+1/fC30H35ClN7O2S/h35,38H/q+1
InChI_3D	1S/C30H34ClN7O2S/c1-4-37-11-13-38(14-12-37)9-5-15-40-27-18-25-23(17-26(27)39-3)29(21(19-32)20-34-25)35-22-6-7-28(24(31)16-22)41-30-33-8-10-36(30)2/h6-8,10,16-18,20H,4-5,9,11-15H2,1-3H3,(H,34,35)/p+1
AuxInfo	1/1/N:24,25,26,28,27,2,3,7,29,9,20,21,22,23,30,6,4,5,1,8,10,13,11,18,12,15,16,17,14,19,41,31,33,32,37,34,35,36,38,39,40/E:(11,12)(13,14)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;;d7;s1s8;d4;d5s11;s2d6;d10s11;s4;s5d15;s3;s6d17;;;;s20;s21;;;;;s24;s27;s27;t1;d8s12;s7d19;s9s19s25;s20s21s28;s22s23s29;s13s14;s15s26;s16s30;s17s19;s18;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s37;s36;/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;5.5224,-6.818,0;3.4848,1.0014,0;6.5224,-6.8267,0;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;6.0393,-5.2808,0;-6.3142,.2347,0;-6.6137,-1.4741,0;-5.3242,.0611,0;-5.6237,-1.6476,0;-8.9241,-.1886,0;7.8004,-5.5833,0;-.8638,-1.5013,0;-2.5966,.5012,0;-7.9391,-.3612,0;-3.4611,-.0014,0;-1.732,1.0038,0;5.2069,-1.017,0;2.6125,1.5125,0;5.2237,-5.8622,0;6.8455,-5.8801,0;-6.9541,-.5338,0;-4.9741,-.8808,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;6.0493,-4.2809,0;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;5.2245,-7.2196,0;3.9191,1.2491,0;6.8115,-7.2346,0;-6.748,.4834,0;-6.1441,.7048,0;-6.6136,-1.9741,0;-7.1062,-1.5605,0;-5.3257,.5611,0;-4.8322,.1504,0;-5.1914,-1.8988,0;-5.7951,-2.1173,0;-9.0104,-.6811,0;-8.8378,.3039,0;-9.4166,-.1022,0;7.9488,-6.0607,0;7.652,-5.1058,0;8.2779,-5.4349,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9335,0;-2.3453,.0689,0;-7.8528,.1313,0;-8.0254,-.8537,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;2.1597,-2.5029,0;-4.653,-1.2641,0;
Duplicates	CHEMBL103045_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103045_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103045_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103045_p7.sdf