CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101081_p0 (1149)

Formula C₃₀H₂₈Cl₂N₄O₃

MW 563.48

InChIKey VZVRQUVRJYCOJH-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.93

logP 6.72668

PSA 79.64

MR 159.225

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.39167

PM7_Total_Energy_ev -6224.6051

PM7_Electronic_Energy_ev -57124.09316

PM7_Dipole_Debye 6.63654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -1.864

PM7_COSMO_Area_square_ang 551.48

PM7_COSMO_Volue_cubic_ang 655.08

PM7_Electron_Affinity_ev 1.864

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 7.11

PM7_Global_Hardness_ev 3.555

PM7_Global_Softness_ev 0.2812939521800281

PM7_Chemical_Potential_ev -5.419

PM7_Electronigativity_ev 5.419

PM7_Back_Donation_Energy_ev -0.88875

PM7_Electrophilicity_ev 4.1301773558368495

OPENEYE_Name 4-(2,4-dichloro-5-methoxy-anilino)-6-methoxy-7-[4-(2-morpholinoethyl)phenyl]quinoline-3-carbonitrile

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3cc(c(cc3Cl)Cl)OC)OC)c4ccc(cc4)CCN5CCOCC5

Canonical_SMILES COc1cc2c(cc1c1ccc(cc1)CCN1CCOCC1)ncc(c2Nc1cc(OC)c(cc1Cl)Cl)C#N

InChI 1/C30H28Cl2N4O3/c1-37-28-14-23-26(13-22(28)20-5-3-19(4-6-20)7-8-36-9-11-39-12-10-36)34-18-21(17-33)30(23)35-27-16-29(38-2)25(32)15-24(27)31/h3-6,13-16,18H,7-12H2,1-2H3,(H,34,35)/f/h35H

InChI_3D 1S/C30H28Cl2N4O3/c1-37-28-14-23-26(13-22(28)20-5-3-19(4-6-20)7-8-36-9-11-39-12-10-36)34-18-21(17-33)30(23)35-27-16-29(38-2)25(32)15-24(27)31/h3-6,13-16,18H,7-12H2,1-2H3,(H,34,35)

AuxInfo 1/1/N:27,28,4,5,2,3,29,30,23,24,25,26,7,6,9,8,1,10,15,13,11,14,12,21,22,16,17,19,20,18,38,39,31,32,34,33,36,37,35/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;;;s1s10;d6;s2d3;s7s13;s4d5;d7s12;d8;d11s12;s6d14;s8;d9s17;s9d20;;;s23;s24;;;s15;s29;t1;d10s16;s23s24s30;s17s18;s25s26;s19s27;s20s28;s21;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s34;/rC:4.3437,-.5122,0;-1.7306,1.0012,0;-.8676,2.5064,0;-2.6026,1.5013,0;-1.7396,3.0064,0;.8707,-.4993,0;.8707,1.5185,0;4.9722,-2.641,0;4.964,-4.6462,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;-.8675,1.5063,0;0,1.0089,0;-2.6115,2.5064,0;1.7414,1.0089,0;4.1048,-3.1387,0;2.6039,-.5053,0;;5.8399,-3.1485,0;4.0963,-4.1387,0;5.8402,-4.1536,0;-6.0771,3.4936,0;-5.2141,4.9987,0;-6.9492,3.9936,0;-6.0861,5.4987,0;-.8638,-1.5013,0;7.5719,-3.153,0;-3.479,3.0038,0;-4.3465,3.5012,0;5.2069,-1.017,0;2.6125,1.5125,0;-5.214,3.9987,0;2.5941,-2.2553,0;-6.9581,4.9987,0;-.8653,-.5013,0;6.7072,-2.6507,0;3.2268,-4.6326,0;6.7034,-4.6584,0;-1.7284,.5013,0;-.4349,2.757,0;-3.0341,1.2487,0;-1.7396,3.5064,0;.8712,-.9993,0;.8707,2.0185,0;4.9742,-2.141,0;4.9598,-5.1461,0;3.9191,1.2491,0;-5.7539,3.1121,0;-6.397,3.1093,0;-5.044,5.4689,0;-4.7216,4.9124,0;-7.1178,3.5229,0;-7.4421,4.077,0;-6.4071,5.8821,0;-5.7651,5.8821,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;7.8231,-2.7207,0;7.3208,-3.5854,0;8.0043,-3.4041,0;-3.7277,2.5701,0;-3.2303,3.4376,0;-4.5953,3.0675,0;-4.0978,3.935,0;2.1597,-2.5029,0;

Duplicates CHEMBL101081_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101081_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101081_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101081_p0.sdf

Formula	C₃₀H₂₈Cl₂N₄O₃
MW	563.48
InChIKey	VZVRQUVRJYCOJH-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.93
logP	6.72668
PSA	79.64
MR	159.225
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.39167
PM7_Total_Energy_ev	-6224.6051
PM7_Electronic_Energy_ev	-57124.09316
PM7_Dipole_Debye	6.63654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-1.864
PM7_COSMO_Area_square_ang	551.48
PM7_COSMO_Volue_cubic_ang	655.08
PM7_Electron_Affinity_ev	1.864
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	7.11
PM7_Global_Hardness_ev	3.555
PM7_Global_Softness_ev	0.2812939521800281
PM7_Chemical_Potential_ev	-5.419
PM7_Electronigativity_ev	5.419
PM7_Back_Donation_Energy_ev	-0.88875
PM7_Electrophilicity_ev	4.1301773558368495
OPENEYE_Name	4-(2,4-dichloro-5-methoxy-anilino)-6-methoxy-7-[4-(2-morpholinoethyl)phenyl]quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3cc(c(cc3Cl)Cl)OC)OC)c4ccc(cc4)CCN5CCOCC5
Canonical_SMILES	COc1cc2c(cc1c1ccc(cc1)CCN1CCOCC1)ncc(c2Nc1cc(OC)c(cc1Cl)Cl)C#N
InChI	1/C30H28Cl2N4O3/c1-37-28-14-23-26(13-22(28)20-5-3-19(4-6-20)7-8-36-9-11-39-12-10-36)34-18-21(17-33)30(23)35-27-16-29(38-2)25(32)15-24(27)31/h3-6,13-16,18H,7-12H2,1-2H3,(H,34,35)/f/h35H
InChI_3D	1S/C30H28Cl2N4O3/c1-37-28-14-23-26(13-22(28)20-5-3-19(4-6-20)7-8-36-9-11-39-12-10-36)34-18-21(17-33)30(23)35-27-16-29(38-2)25(32)15-24(27)31/h3-6,13-16,18H,7-12H2,1-2H3,(H,34,35)
AuxInfo	1/1/N:27,28,4,5,2,3,29,30,23,24,25,26,7,6,9,8,1,10,15,13,11,14,12,21,22,16,17,19,20,18,38,39,31,32,34,33,36,37,35/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;;;s1s10;d6;s2d3;s7s13;s4d5;d7s12;d8;d11s12;s6d14;s8;d9s17;s9d20;;;s23;s24;;;s15;s29;t1;d10s16;s23s24s30;s17s18;s25s26;s19s27;s20s28;s21;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s34;/rC:4.3437,-.5122,0;-1.7306,1.0012,0;-.8676,2.5064,0;-2.6026,1.5013,0;-1.7396,3.0064,0;.8707,-.4993,0;.8707,1.5185,0;4.9722,-2.641,0;4.964,-4.6462,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;-.8675,1.5063,0;0,1.0089,0;-2.6115,2.5064,0;1.7414,1.0089,0;4.1048,-3.1387,0;2.6039,-.5053,0;;5.8399,-3.1485,0;4.0963,-4.1387,0;5.8402,-4.1536,0;-6.0771,3.4936,0;-5.2141,4.9987,0;-6.9492,3.9936,0;-6.0861,5.4987,0;-.8638,-1.5013,0;7.5719,-3.153,0;-3.479,3.0038,0;-4.3465,3.5012,0;5.2069,-1.017,0;2.6125,1.5125,0;-5.214,3.9987,0;2.5941,-2.2553,0;-6.9581,4.9987,0;-.8653,-.5013,0;6.7072,-2.6507,0;3.2268,-4.6326,0;6.7034,-4.6584,0;-1.7284,.5013,0;-.4349,2.757,0;-3.0341,1.2487,0;-1.7396,3.5064,0;.8712,-.9993,0;.8707,2.0185,0;4.9742,-2.141,0;4.9598,-5.1461,0;3.9191,1.2491,0;-5.7539,3.1121,0;-6.397,3.1093,0;-5.044,5.4689,0;-4.7216,4.9124,0;-7.1178,3.5229,0;-7.4421,4.077,0;-6.4071,5.8821,0;-5.7651,5.8821,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;7.8231,-2.7207,0;7.3208,-3.5854,0;8.0043,-3.4041,0;-3.7277,2.5701,0;-3.2303,3.4376,0;-4.5953,3.0675,0;-4.0978,3.935,0;2.1597,-2.5029,0;
Duplicates	CHEMBL101081_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101081_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101081_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101081_p0.sdf