CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103293_p7 (3397)

Formula C₂₉H₂₇Cl₂N₄O₂

MW 534.46

InChIKey LTDVWSGGZKNXIW-TUHHUZESNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.07

logP 6.93228

PSA 71.61

MR 153.695

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.18897

PM7_Total_Energy_ev -5786.85301

PM7_Electronic_Energy_ev -52072.37785

PM7_Dipole_Debye 40.56113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.33

PM7_LUMO_Energy_ev -4.17

PM7_COSMO_Area_square_ang 531.51

PM7_COSMO_Volue_cubic_ang 622.52

PM7_Electron_Affinity_ev 4.17

PM7_Ionization_Energy_ev 10.33

PM7_Energy_Gap_ev 6.16

PM7_Global_Hardness_ev 3.08

PM7_Global_Softness_ev 0.3246753246753247

PM7_Chemical_Potential_ev -7.25

PM7_Electronigativity_ev 7.25

PM7_Back_Donation_Energy_ev -0.77

PM7_Electrophilicity_ev 8.532873376623376

OPENEYE_Name 4-(2,4-dichloro-5-methoxy-anilino)-7-[3-(2-morpholin-4-ium-4-ylethyl)phenyl]quinoline-3-carbonitrile

SMILES C(#N)c1cnc2cc(ccc2c1Nc3cc(c(cc3Cl)Cl)OC)c4cccc(c4)CC[NH+]5CCOCC5

Canonical_SMILES N#Cc1cnc2c(c1Nc1cc(OC)c(cc1Cl)Cl)ccc(c2)c1cccc(c1)CC[NH+]1CCOCC1

InChI 1/C29H26Cl2N4O2/c1-36-28-16-27(24(30)15-25(28)31)34-29-22(17-32)18-33-26-14-21(5-6-23(26)29)20-4-2-3-19(13-20)7-8-35-9-11-37-12-10-35/h2-6,13-16,18H,7-12H2,1H3,(H,33,34)/p+1/fC29H27Cl2N4O2/h34-35H/q+1

InChI_3D 1S/C29H26Cl2N4O2/c1-36-28-16-27(24(30)15-25(28)31)34-29-22(17-32)18-33-26-14-21(5-6-23(26)29)20-4-2-3-19(13-20)7-8-35-9-11-37-12-10-35/h2-6,13-16,18H,7-12H2,1H3,(H,33,34)/p+1

AuxInfo 1/1/N:27,2,6,4,5,3,28,29,23,24,25,26,7,8,10,9,1,11,16,14,15,12,13,21,22,17,18,20,19,36,37,30,31,33,32,35,34/E:(9,10)(11,12)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;;;;;;s1d11;s3;s4d7;s5d8s14;d6s7;s8s13;d9;s12d13;s9;d10s18;s10d20;;;s23;s24;;s16;s28;t1;s11d17;s23s24s29;s18s19;s25s26;s20s27;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;s29;s29;s33;s32;/rC:4.3437,-.5122,0;-2.6025,1.4987,0;.8707,-.4993,0;-1.7328,1.005,0;;-2.6069,2.5039,0;-.8719,2.5115,0;.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;-1.7417,3.0154,0;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;-2.108,7.7022,0;-.773,6.5941,0;-1.466,8.4757,0;-.131,7.3676,0;7.5719,-3.153,0;-1.7461,4.0154,0;-1.7505,5.0154,0;5.2069,-1.017,0;2.6125,1.5125,0;-1.7582,6.7654,0;2.5941,-2.2553,0;-.4743,8.3123,0;6.7072,-2.6507,0;3.2268,-4.6326,0;6.7034,-4.6584,0;-3.034,1.2461,0;.8712,-.9993,0;-1.7306,.505,0;-.4326,-.2506,0;-3.0418,2.7507,0;-.4393,2.7622,0;.8707,2.0185,0;4.9742,-2.141,0;4.9598,-5.1461,0;3.9191,1.2491,0;-2.5392,7.4491,0;-2.4318,8.0832,0;-.3388,6.3461,0;-.9423,6.1237,0;-1.9009,8.7225,0;-1.2994,8.9471,0;.3017,7.6183,0;.1917,6.9857,0;7.8231,-2.7207,0;7.3208,-3.5854,0;8.0043,-3.4041,0;-2.2461,4.0132,0;-1.2461,4.0176,0;-2.2505,5.0132,0;-1.2505,5.0176,0;2.1597,-2.5029,0;-2.2501,6.6754,0;

Duplicates CHEMBL103293_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103293_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103293_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103293_p7.sdf

Formula	C₂₉H₂₇Cl₂N₄O₂
MW	534.46
InChIKey	LTDVWSGGZKNXIW-TUHHUZESNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.07
logP	6.93228
PSA	71.61
MR	153.695
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.18897
PM7_Total_Energy_ev	-5786.85301
PM7_Electronic_Energy_ev	-52072.37785
PM7_Dipole_Debye	40.56113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.33
PM7_LUMO_Energy_ev	-4.17
PM7_COSMO_Area_square_ang	531.51
PM7_COSMO_Volue_cubic_ang	622.52
PM7_Electron_Affinity_ev	4.17
PM7_Ionization_Energy_ev	10.33
PM7_Energy_Gap_ev	6.16
PM7_Global_Hardness_ev	3.08
PM7_Global_Softness_ev	0.3246753246753247
PM7_Chemical_Potential_ev	-7.25
PM7_Electronigativity_ev	7.25
PM7_Back_Donation_Energy_ev	-0.77
PM7_Electrophilicity_ev	8.532873376623376
OPENEYE_Name	4-(2,4-dichloro-5-methoxy-anilino)-7-[3-(2-morpholin-4-ium-4-ylethyl)phenyl]quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(ccc2c1Nc3cc(c(cc3Cl)Cl)OC)c4cccc(c4)CC[NH+]5CCOCC5
Canonical_SMILES	N#Cc1cnc2c(c1Nc1cc(OC)c(cc1Cl)Cl)ccc(c2)c1cccc(c1)CC[NH+]1CCOCC1
InChI	1/C29H26Cl2N4O2/c1-36-28-16-27(24(30)15-25(28)31)34-29-22(17-32)18-33-26-14-21(5-6-23(26)29)20-4-2-3-19(13-20)7-8-35-9-11-37-12-10-35/h2-6,13-16,18H,7-12H2,1H3,(H,33,34)/p+1/fC29H27Cl2N4O2/h34-35H/q+1
InChI_3D	1S/C29H26Cl2N4O2/c1-36-28-16-27(24(30)15-25(28)31)34-29-22(17-32)18-33-26-14-21(5-6-23(26)29)20-4-2-3-19(13-20)7-8-35-9-11-37-12-10-35/h2-6,13-16,18H,7-12H2,1H3,(H,33,34)/p+1
AuxInfo	1/1/N:27,2,6,4,5,3,28,29,23,24,25,26,7,8,10,9,1,11,16,14,15,12,13,21,22,17,18,20,19,36,37,30,31,33,32,35,34/E:(9,10)(11,12)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;;;;;;s1d11;s3;s4d7;s5d8s14;d6s7;s8s13;d9;s12d13;s9;d10s18;s10d20;;;s23;s24;;s16;s28;t1;s11d17;s23s24s29;s18s19;s25s26;s20s27;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;s29;s29;s33;s32;/rC:4.3437,-.5122,0;-2.6025,1.4987,0;.8707,-.4993,0;-1.7328,1.005,0;;-2.6069,2.5039,0;-.8719,2.5115,0;.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;-1.7417,3.0154,0;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;-2.108,7.7022,0;-.773,6.5941,0;-1.466,8.4757,0;-.131,7.3676,0;7.5719,-3.153,0;-1.7461,4.0154,0;-1.7505,5.0154,0;5.2069,-1.017,0;2.6125,1.5125,0;-1.7582,6.7654,0;2.5941,-2.2553,0;-.4743,8.3123,0;6.7072,-2.6507,0;3.2268,-4.6326,0;6.7034,-4.6584,0;-3.034,1.2461,0;.8712,-.9993,0;-1.7306,.505,0;-.4326,-.2506,0;-3.0418,2.7507,0;-.4393,2.7622,0;.8707,2.0185,0;4.9742,-2.141,0;4.9598,-5.1461,0;3.9191,1.2491,0;-2.5392,7.4491,0;-2.4318,8.0832,0;-.3388,6.3461,0;-.9423,6.1237,0;-1.9009,8.7225,0;-1.2994,8.9471,0;.3017,7.6183,0;.1917,6.9857,0;7.8231,-2.7207,0;7.3208,-3.5854,0;8.0043,-3.4041,0;-2.2461,4.0132,0;-1.2461,4.0176,0;-2.2505,5.0132,0;-1.2505,5.0176,0;2.1597,-2.5029,0;-2.2501,6.6754,0;
Duplicates	CHEMBL103293_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103293_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103293_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103293_p7.sdf