CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102595_p0 (2741)

Formula C₂₉H₂₇Cl₂N₅O

MW 532.47

InChIKey DNGNIUMXZLVMAP-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.24

logP 6.52868

PSA 64.42

MR 158.459

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.12803

PM7_Total_Energy_ev -5684.10064

PM7_Electronic_Energy_ev -51834.0993

PM7_Dipole_Debye 7.77679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.8

PM7_LUMO_Energy_ev -1.792

PM7_COSMO_Area_square_ang 528.25

PM7_COSMO_Volue_cubic_ang 622.14

PM7_Electron_Affinity_ev 1.792

PM7_Ionization_Energy_ev 8.8

PM7_Energy_Gap_ev 7.008

PM7_Global_Hardness_ev 3.504

PM7_Global_Softness_ev 0.2853881278538813

PM7_Chemical_Potential_ev -5.296

PM7_Electronigativity_ev 5.296

PM7_Back_Donation_Energy_ev -0.876

PM7_Electrophilicity_ev 4.002228310502283

OPENEYE_Name 4-(2,4-dichloro-5-methoxy-anilino)-7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinoline-3-carbonitrile

SMILES C(#N)c1cnc2cc(ccc2c1Nc3cc(c(cc3Cl)Cl)OC)c4cccc(c4)CN5CCN(CC5)C

Canonical_SMILES N#Cc1cnc2c(c1Nc1cc(OC)c(cc1Cl)Cl)ccc(c2)c1cccc(c1)CN1CCN(CC1)C

InChI 1/C29H27Cl2N5O/c1-35-8-10-36(11-9-35)18-19-4-3-5-20(12-19)21-6-7-23-26(13-21)33-17-22(16-32)29(23)34-27-15-28(37-2)25(31)14-24(27)30/h3-7,12-15,17H,8-11,18H2,1-2H3,(H,33,34)/f/h34H

InChI_3D 1S/C29H27Cl2N5O/c1-35-8-10-36(11-9-35)18-19-4-3-5-20(12-19)21-6-7-23-26(13-21)33-17-22(16-32)29(23)34-27-15-28(37-2)25(31)14-24(27)30/h3-7,12-15,17H,8-11,18H2,1-2H3,(H,33,34)

AuxInfo 1/1/N:27,28,2,6,4,5,3,23,24,25,26,7,8,10,9,1,11,29,16,14,15,12,13,21,22,17,18,20,19,36,37,30,31,34,32,33,35/E:(8,9)(10,11)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;;;;;;s1d11;s3;s4d7;s5d8s14;d6s7;s8s13;d9;s12d13;s9;d10s18;s10d20;;;s23;s24;;;s16;t1;s11d17;s23s24s27;s25s26s29;s18s19;s20s28;s21;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s34;/rC:4.3437,-.5122,0;-1.7373,3.0076,0;.8707,-.4993,0;-.8719,2.5064,0;;-2.607,2.5037,0;-1.7373,1.0024,0;.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;-2.6115,1.4985,0;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;-5.216,-1.0129,0;-6.0856,.4882,0;-4.3463,-.509,0;-5.2159,.992,0;-6.9466,-1.0131,0;7.5719,-3.153,0;-3.4767,.9972,0;5.2069,-1.017,0;2.6125,1.5125,0;-6.0814,-.5118,0;-4.342,.4959,0;2.5941,-2.2553,0;6.7072,-2.6507,0;3.2268,-4.6326,0;6.7034,-4.6584,0;-1.7373,3.5076,0;.8712,-.9993,0;-.4393,2.757,0;-.4326,-.2506,0;-3.0397,2.7543,0;-1.735,.5024,0;.8707,2.0185,0;4.9742,-2.141,0;4.9598,-5.1461,0;3.9191,1.2491,0;-5.5375,-1.3958,0;-4.8943,-1.3957,0;-6.2578,.9576,0;-6.5777,.3997,0;-4.1755,-.979,0;-3.8537,-.4234,0;-4.8966,1.3768,0;-5.5387,1.3739,0;-7.1973,-.5805,0;-6.696,-1.4458,0;-7.3793,-1.2638,0;7.8231,-2.7207,0;7.3208,-3.5854,0;8.0043,-3.4041,0;-3.7274,1.4299,0;-3.2261,.5646,0;2.1597,-2.5029,0;

Duplicates CHEMBL102595_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102595_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102595_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102595_p0.sdf

Formula	C₂₉H₂₇Cl₂N₅O
MW	532.47
InChIKey	DNGNIUMXZLVMAP-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.24
logP	6.52868
PSA	64.42
MR	158.459
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.12803
PM7_Total_Energy_ev	-5684.10064
PM7_Electronic_Energy_ev	-51834.0993
PM7_Dipole_Debye	7.77679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.8
PM7_LUMO_Energy_ev	-1.792
PM7_COSMO_Area_square_ang	528.25
PM7_COSMO_Volue_cubic_ang	622.14
PM7_Electron_Affinity_ev	1.792
PM7_Ionization_Energy_ev	8.8
PM7_Energy_Gap_ev	7.008
PM7_Global_Hardness_ev	3.504
PM7_Global_Softness_ev	0.2853881278538813
PM7_Chemical_Potential_ev	-5.296
PM7_Electronigativity_ev	5.296
PM7_Back_Donation_Energy_ev	-0.876
PM7_Electrophilicity_ev	4.002228310502283
OPENEYE_Name	4-(2,4-dichloro-5-methoxy-anilino)-7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(ccc2c1Nc3cc(c(cc3Cl)Cl)OC)c4cccc(c4)CN5CCN(CC5)C
Canonical_SMILES	N#Cc1cnc2c(c1Nc1cc(OC)c(cc1Cl)Cl)ccc(c2)c1cccc(c1)CN1CCN(CC1)C
InChI	1/C29H27Cl2N5O/c1-35-8-10-36(11-9-35)18-19-4-3-5-20(12-19)21-6-7-23-26(13-21)33-17-22(16-32)29(23)34-27-15-28(37-2)25(31)14-24(27)30/h3-7,12-15,17H,8-11,18H2,1-2H3,(H,33,34)/f/h34H
InChI_3D	1S/C29H27Cl2N5O/c1-35-8-10-36(11-9-35)18-19-4-3-5-20(12-19)21-6-7-23-26(13-21)33-17-22(16-32)29(23)34-27-15-28(37-2)25(31)14-24(27)30/h3-7,12-15,17H,8-11,18H2,1-2H3,(H,33,34)
AuxInfo	1/1/N:27,28,2,6,4,5,3,23,24,25,26,7,8,10,9,1,11,29,16,14,15,12,13,21,22,17,18,20,19,36,37,30,31,34,32,33,35/E:(8,9)(10,11)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;;;;;;s1d11;s3;s4d7;s5d8s14;d6s7;s8s13;d9;s12d13;s9;d10s18;s10d20;;;s23;s24;;;s16;t1;s11d17;s23s24s27;s25s26s29;s18s19;s20s28;s21;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s34;/rC:4.3437,-.5122,0;-1.7373,3.0076,0;.8707,-.4993,0;-.8719,2.5064,0;;-2.607,2.5037,0;-1.7373,1.0024,0;.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;-2.6115,1.4985,0;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;-5.216,-1.0129,0;-6.0856,.4882,0;-4.3463,-.509,0;-5.2159,.992,0;-6.9466,-1.0131,0;7.5719,-3.153,0;-3.4767,.9972,0;5.2069,-1.017,0;2.6125,1.5125,0;-6.0814,-.5118,0;-4.342,.4959,0;2.5941,-2.2553,0;6.7072,-2.6507,0;3.2268,-4.6326,0;6.7034,-4.6584,0;-1.7373,3.5076,0;.8712,-.9993,0;-.4393,2.757,0;-.4326,-.2506,0;-3.0397,2.7543,0;-1.735,.5024,0;.8707,2.0185,0;4.9742,-2.141,0;4.9598,-5.1461,0;3.9191,1.2491,0;-5.5375,-1.3958,0;-4.8943,-1.3957,0;-6.2578,.9576,0;-6.5777,.3997,0;-4.1755,-.979,0;-3.8537,-.4234,0;-4.8966,1.3768,0;-5.5387,1.3739,0;-7.1973,-.5805,0;-6.696,-1.4458,0;-7.3793,-1.2638,0;7.8231,-2.7207,0;7.3208,-3.5854,0;8.0043,-3.4041,0;-3.7274,1.4299,0;-3.2261,.5646,0;2.1597,-2.5029,0;
Duplicates	CHEMBL102595_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102595_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102595_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102595_p0.sdf