CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11828_p7 (9551)

Formula C₃₀H₃₀ClN₆O₃

MW 558.06

InChIKey JWNPDZNEKVCWMY-NLSPSBDENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.83

logP 4.66138

PSA 113.6

MR 158.305

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.80721

PM7_Total_Energy_ev -6350.95521

PM7_Electronic_Energy_ev -65008.58289

PM7_Dipole_Debye 26.54847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.585

PM7_LUMO_Energy_ev -3.961

PM7_COSMO_Area_square_ang 520.66

PM7_COSMO_Volue_cubic_ang 669.72

PM7_Electron_Affinity_ev 3.961

PM7_Ionization_Energy_ev 10.585

PM7_Energy_Gap_ev 6.624

PM7_Global_Hardness_ev 3.312

PM7_Global_Softness_ev 0.30193236714975846

PM7_Chemical_Potential_ev -7.273

PM7_Electronigativity_ev 7.273

PM7_Back_Donation_Energy_ev -0.828

PM7_Electrophilicity_ev 7.985587107487922

OPENEYE_Name [(~{E})-4-[[4-[3-chloro-4-(2-pyridylmethoxy)anilino]-3-cyano-7-ethoxy-6-quinolyl]amino]-4-oxo-but-2-enyl]-dimethyl-ammonium

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)Cl)OCc4ccccn4)NC(=O)C=CC[NH+](C)C)OCC

Canonical_SMILES CCOc1cc2ncc(c(c2cc1NC(=O)/C=C/C[NH+](C)C)Nc1ccc(c(c1)Cl)OCc1ccccn1)C#N

InChI 1/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/p+1/fC30H30ClN6O3/h35-37H/q+1

InChI_3D 1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/p+1/b9-7+

AuxInfo 1/1/N:25,26,27,30,2,3,23,6,22,4,5,10,29,9,7,8,1,11,28,12,15,21,13,20,14,16,18,19,24,17,40,31,33,32,34,35,36,37,39,38/E:(2,3)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;;;;s3;;s1s11;d7;d8s13;s4d9;s7;d12s13;s5;s8d16;s9d18;d6;;w22;s22;;;;s21;s23;s25;t1;d11s14;d10s21;s15s17;s16s24;s26s27s29;d24;s18s28;s19s30;s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s34;s35;s36;/rC:4.3437,-.5122,0;5.1424,-7.772,0;6.0004,-8.2857,0;3.4532,-3.7601,0;4.3143,-4.2687,0;5.1524,-6.7721,0;.8707,-.4993,0;.8707,1.5185,0;4.3314,-2.2636,0;6.8774,-7.7944,0;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;5.1883,-3.7722,0;0,1.0089,0;5.2013,-2.7672,0;6.0294,-6.2808,0;-1.7291,-2.0025,0;-2.5959,-1.5038,0;-.8638,-1.5013,0;-.8734,3.5063,0;-3.8252,-3.3716,0;-5.1917,-3.0076,0;6.0393,-5.2808,0;-3.4612,-2.0051,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;6.8963,-6.7894,0;2.5941,-2.2553,0;-.8653,-.5013,0;-4.3265,-2.5063,0;.0029,-2,0;6.0493,-4.2809,0;-.8675,1.5063,0;6.0708,-2.2733,0;4.7062,-8.0164,0;5.9932,-8.7857,0;3.0185,-4.0071,0;4.31,-4.7687,0;4.7223,-6.5171,0;.8712,-.9993,0;.8707,2.0185,0;4.3334,-1.7636,0;7.3064,-8.0512,0;3.9191,1.2491,0;-1.7284,-2.5025,0;-2.5966,-1.0038,0;-1.3734,3.5048,0;-.3734,3.5078,0;-.8749,4.0063,0;-3.3925,-3.121,0;-4.2578,-3.6223,0;-3.5746,-3.8043,0;-4.9411,-3.4403,0;-5.4424,-2.575,0;-5.6244,-3.2583,0;6.5393,-5.2858,0;5.5394,-5.2758,0;-3.2105,-2.4377,0;-3.7118,-1.5724,0;-1.3705,2.5048,0;-.3705,2.5078,0;2.1597,-2.5029,0;-1.2987,-.2519,0;-4.5771,-2.0737,0;

Duplicates DB11828_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11828_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11828_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11828_p7.sdf

Formula	C₃₀H₃₀ClN₆O₃
MW	558.06
InChIKey	JWNPDZNEKVCWMY-NLSPSBDENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.83
logP	4.66138
PSA	113.6
MR	158.305
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.80721
PM7_Total_Energy_ev	-6350.95521
PM7_Electronic_Energy_ev	-65008.58289
PM7_Dipole_Debye	26.54847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.585
PM7_LUMO_Energy_ev	-3.961
PM7_COSMO_Area_square_ang	520.66
PM7_COSMO_Volue_cubic_ang	669.72
PM7_Electron_Affinity_ev	3.961
PM7_Ionization_Energy_ev	10.585
PM7_Energy_Gap_ev	6.624
PM7_Global_Hardness_ev	3.312
PM7_Global_Softness_ev	0.30193236714975846
PM7_Chemical_Potential_ev	-7.273
PM7_Electronigativity_ev	7.273
PM7_Back_Donation_Energy_ev	-0.828
PM7_Electrophilicity_ev	7.985587107487922
OPENEYE_Name	[(~{E})-4-[[4-[3-chloro-4-(2-pyridylmethoxy)anilino]-3-cyano-7-ethoxy-6-quinolyl]amino]-4-oxo-but-2-enyl]-dimethyl-ammonium
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)Cl)OCc4ccccn4)NC(=O)C=CC[NH+](C)C)OCC
Canonical_SMILES	CCOc1cc2ncc(c(c2cc1NC(=O)/C=C/C[NH+](C)C)Nc1ccc(c(c1)Cl)OCc1ccccn1)C#N
InChI	1/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/p+1/fC30H30ClN6O3/h35-37H/q+1
InChI_3D	1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/p+1/b9-7+
AuxInfo	1/1/N:25,26,27,30,2,3,23,6,22,4,5,10,29,9,7,8,1,11,28,12,15,21,13,20,14,16,18,19,24,17,40,31,33,32,34,35,36,37,39,38/E:(2,3)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;;;;s3;;s1s11;d7;d8s13;s4d9;s7;d12s13;s5;s8d16;s9d18;d6;;w22;s22;;;;s21;s23;s25;t1;d11s14;d10s21;s15s17;s16s24;s26s27s29;d24;s18s28;s19s30;s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s34;s35;s36;/rC:4.3437,-.5122,0;5.1424,-7.772,0;6.0004,-8.2857,0;3.4532,-3.7601,0;4.3143,-4.2687,0;5.1524,-6.7721,0;.8707,-.4993,0;.8707,1.5185,0;4.3314,-2.2636,0;6.8774,-7.7944,0;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;5.1883,-3.7722,0;0,1.0089,0;5.2013,-2.7672,0;6.0294,-6.2808,0;-1.7291,-2.0025,0;-2.5959,-1.5038,0;-.8638,-1.5013,0;-.8734,3.5063,0;-3.8252,-3.3716,0;-5.1917,-3.0076,0;6.0393,-5.2808,0;-3.4612,-2.0051,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;6.8963,-6.7894,0;2.5941,-2.2553,0;-.8653,-.5013,0;-4.3265,-2.5063,0;.0029,-2,0;6.0493,-4.2809,0;-.8675,1.5063,0;6.0708,-2.2733,0;4.7062,-8.0164,0;5.9932,-8.7857,0;3.0185,-4.0071,0;4.31,-4.7687,0;4.7223,-6.5171,0;.8712,-.9993,0;.8707,2.0185,0;4.3334,-1.7636,0;7.3064,-8.0512,0;3.9191,1.2491,0;-1.7284,-2.5025,0;-2.5966,-1.0038,0;-1.3734,3.5048,0;-.3734,3.5078,0;-.8749,4.0063,0;-3.3925,-3.121,0;-4.2578,-3.6223,0;-3.5746,-3.8043,0;-4.9411,-3.4403,0;-5.4424,-2.575,0;-5.6244,-3.2583,0;6.5393,-5.2858,0;5.5394,-5.2758,0;-3.2105,-2.4377,0;-3.7118,-1.5724,0;-1.3705,2.5048,0;-.3705,2.5078,0;2.1597,-2.5029,0;-1.2987,-.2519,0;-4.5771,-2.0737,0;
Duplicates	DB11828_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11828_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11828_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11828_p7.sdf