CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14993_p0 (12170)

Formula C₃₂H₃₁ClN₆O₃

MW 583.09

InChIKey SADXACCFNXBCFY-PHLAQJRANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.39

logP 6.54898

PSA 112.4

MR 168.462

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.93526

PM7_Total_Energy_ev -6616.2905

PM7_Electronic_Energy_ev -63073.94072

PM7_Dipole_Debye 11.68403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.365

PM7_LUMO_Energy_ev -1.438

PM7_COSMO_Area_square_ang 600.31

PM7_COSMO_Volue_cubic_ang 685.52

PM7_Electron_Affinity_ev 1.438

PM7_Ionization_Energy_ev 8.365

PM7_Energy_Gap_ev 6.927

PM7_Global_Hardness_ev 3.4635

PM7_Global_Softness_ev 0.28872527789808

PM7_Chemical_Potential_ev -4.9015

PM7_Electronigativity_ev 4.9015

PM7_Back_Donation_Energy_ev -0.865875

PM7_Electrophilicity_ev 3.468269416774939

OPENEYE_Name (~{E})-~{N}-[4-[3-chloro-4-(2-pyridylmethoxy)anilino]-3-cyano-7-ethoxy-6-quinolyl]-3-[(1~{S},2~{R})-1-methylpyrrolidin-2-yl]prop-2-enamide

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)Cl)OCc4ccccn4)NC(=O)C=CC5CCCN5C)OCC

Canonical_SMILES CCOc1cc2ncc(c(c2cc1NC(=O)/C=C/[C@H]1CCCN1C)Nc1ccc(c(c1)Cl)OCc1ccccn1)C#N

InChI 1/C32H31ClN6O3/c1-3-41-30-17-27-25(16-28(30)38-31(40)12-10-24-8-6-14-39(24)2)32(21(18-34)19-36-27)37-22-9-11-29(26(33)15-22)42-20-23-7-4-5-13-35-23/h4-5,7,9-13,15-17,19,24H,3,6,8,14,20H2,1-2H3,(H,36,37)(H,38,40)/f/h37-38H

InChI_3D 1S/C32H31ClN6O3/c1-3-41-30-17-27-25(16-28(30)38-31(40)12-10-24-8-6-14-39(24)2)32(21(18-34)19-36-27)37-22-9-11-29(26(33)15-22)42-20-23-7-4-5-13-35-23/h4-5,7,9-13,15-17,19,24H,3,6,8,14,20H2,1-2H3,(H,36,37)(H,38,40)/b12-10+/t24-/m1/s1

AuxInfo 1/1/N:29,30,32,2,3,25,6,26,4,23,5,22,10,27,9,7,8,1,11,31,12,15,21,28,13,20,14,16,18,19,24,17,42,33,35,34,37,38,36,39,41,40/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;;;;s3;;s1s11;d7;d8s13;s4d9;s7;d12s13;s5;s8d16;s9d18;d6;;w22;s22;;s25;s25;s23s26;;;s21;s29;t1;d11s14;d10s21;s27s28s30;s15s17;s16s24;d24;s18s31;s19s32;s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s37;s38;/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;-2.5973,-.5038,0;-3.4641,-.0051,0;-1.732,-.0025,0;-6.3837,-.0726,0;-5.3877,.0318,0;-6.5893,-1.0512,0;-4.9784,-.8823,0;-.8734,3.5063,0;-5.6221,-2.5493,0;6.0393,-5.2808,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;6.8963,-6.7894,0;-5.7248,-1.5546,0;2.5941,-2.2553,0;-.8653,-.5013,0;-1.7335,.9975,0;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;-2.5966,-1.0038,0;-3.4648,.4949,0;-6.384,.4274,0;-6.8811,-.0211,0;-4.9124,.1869,0;-5.4919,.5208,0;-7.0649,-.8968,0;-6.7935,-1.5076,0;-4.6841,-1.2866,0;-1.3734,3.5048,0;-.3734,3.5078,0;-.8749,4.0063,0;-6.1195,-2.6007,0;-5.1247,-2.4979,0;-5.5707,-3.0467,0;6.5393,-5.2858,0;5.5394,-5.2758,0;-1.3705,2.5048,0;-.3705,2.5078,0;2.1597,-2.5029,0;-.8646,-1.0013,0;

Duplicates DB14993_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14993_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14993_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14993_p0.sdf

Formula	C₃₂H₃₁ClN₆O₃
MW	583.09
InChIKey	SADXACCFNXBCFY-PHLAQJRANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.39
logP	6.54898
PSA	112.4
MR	168.462
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.93526
PM7_Total_Energy_ev	-6616.2905
PM7_Electronic_Energy_ev	-63073.94072
PM7_Dipole_Debye	11.68403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.365
PM7_LUMO_Energy_ev	-1.438
PM7_COSMO_Area_square_ang	600.31
PM7_COSMO_Volue_cubic_ang	685.52
PM7_Electron_Affinity_ev	1.438
PM7_Ionization_Energy_ev	8.365
PM7_Energy_Gap_ev	6.927
PM7_Global_Hardness_ev	3.4635
PM7_Global_Softness_ev	0.28872527789808
PM7_Chemical_Potential_ev	-4.9015
PM7_Electronigativity_ev	4.9015
PM7_Back_Donation_Energy_ev	-0.865875
PM7_Electrophilicity_ev	3.468269416774939
OPENEYE_Name	(~{E})-~{N}-[4-[3-chloro-4-(2-pyridylmethoxy)anilino]-3-cyano-7-ethoxy-6-quinolyl]-3-[(1~{S},2~{R})-1-methylpyrrolidin-2-yl]prop-2-enamide
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)Cl)OCc4ccccn4)NC(=O)C=CC5CCCN5C)OCC
Canonical_SMILES	CCOc1cc2ncc(c(c2cc1NC(=O)/C=C/[C@H]1CCCN1C)Nc1ccc(c(c1)Cl)OCc1ccccn1)C#N
InChI	1/C32H31ClN6O3/c1-3-41-30-17-27-25(16-28(30)38-31(40)12-10-24-8-6-14-39(24)2)32(21(18-34)19-36-27)37-22-9-11-29(26(33)15-22)42-20-23-7-4-5-13-35-23/h4-5,7,9-13,15-17,19,24H,3,6,8,14,20H2,1-2H3,(H,36,37)(H,38,40)/f/h37-38H
InChI_3D	1S/C32H31ClN6O3/c1-3-41-30-17-27-25(16-28(30)38-31(40)12-10-24-8-6-14-39(24)2)32(21(18-34)19-36-27)37-22-9-11-29(26(33)15-22)42-20-23-7-4-5-13-35-23/h4-5,7,9-13,15-17,19,24H,3,6,8,14,20H2,1-2H3,(H,36,37)(H,38,40)/b12-10+/t24-/m1/s1
AuxInfo	1/1/N:29,30,32,2,3,25,6,26,4,23,5,22,10,27,9,7,8,1,11,31,12,15,21,28,13,20,14,16,18,19,24,17,42,33,35,34,37,38,36,39,41,40/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;;;;s3;;s1s11;d7;d8s13;s4d9;s7;d12s13;s5;s8d16;s9d18;d6;;w22;s22;;s25;s25;s23s26;;;s21;s29;t1;d11s14;d10s21;s27s28s30;s15s17;s16s24;d24;s18s31;s19s32;s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s37;s38;/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;-2.5973,-.5038,0;-3.4641,-.0051,0;-1.732,-.0025,0;-6.3837,-.0726,0;-5.3877,.0318,0;-6.5893,-1.0512,0;-4.9784,-.8823,0;-.8734,3.5063,0;-5.6221,-2.5493,0;6.0393,-5.2808,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;6.8963,-6.7894,0;-5.7248,-1.5546,0;2.5941,-2.2553,0;-.8653,-.5013,0;-1.7335,.9975,0;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;-2.5966,-1.0038,0;-3.4648,.4949,0;-6.384,.4274,0;-6.8811,-.0211,0;-4.9124,.1869,0;-5.4919,.5208,0;-7.0649,-.8968,0;-6.7935,-1.5076,0;-4.6841,-1.2866,0;-1.3734,3.5048,0;-.3734,3.5078,0;-.8749,4.0063,0;-6.1195,-2.6007,0;-5.1247,-2.4979,0;-5.5707,-3.0467,0;6.5393,-5.2858,0;5.5394,-5.2758,0;-1.3705,2.5048,0;-.3705,2.5078,0;2.1597,-2.5029,0;-.8646,-1.0013,0;
Duplicates	DB14993_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14993_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14993_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14993_p0.sdf