CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198593_p7 (2541519)

Formula C₃₂H₂₈ClN₆O₃

MW 580.06

InChIKey UACOLUCLGILYPW-ARBZJAQPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.61

logP 5.17858

PSA 126.63

MR 161.244

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.60225

PM7_Total_Energy_ev -6570.20741

PM7_Electronic_Energy_ev -65200.18171

PM7_Dipole_Debye 17.4253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.649

PM7_LUMO_Energy_ev -3.628

PM7_COSMO_Area_square_ang 551.5

PM7_COSMO_Volue_cubic_ang 687.24

PM7_Electron_Affinity_ev 3.628

PM7_Ionization_Energy_ev 10.649

PM7_Energy_Gap_ev 7.021

PM7_Global_Hardness_ev 3.5105

PM7_Global_Softness_ev 0.2848597065945022

PM7_Chemical_Potential_ev -7.1385

PM7_Electronigativity_ev 7.1385

PM7_Back_Donation_Energy_ev -0.877625

PM7_Electrophilicity_ev 7.257966422162085

OPENEYE_Name 2-acetamidoethyl-[[5-chloro-2-[(5-cyano-3-pyridyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxy-phenyl]methyl]ammonium

SMILES C(#N)c1cc(cnc1)COc2cc(c(cc2C[NH2+]CCNC(=O)C)Cl)Oc3c4cccc(c4ncn3)c5ccccc5

Canonical_SMILES N#Cc1cncc(c1)COc1cc(Oc2ncnc3c2cccc3c2ccccc2)c(cc1C[NH2+]CCNC(=O)C)Cl

InChI 1/C32H27ClN6O3/c1-21(40)37-11-10-35-18-25-13-28(33)30(14-29(25)41-19-23-12-22(15-34)16-36-17-23)42-32-27-9-5-8-26(31(27)38-20-39-32)24-6-3-2-4-7-24/h2-9,12-14,16-17,20,35H,10-11,18-19H2,1H3,(H,37,40)/p+1/fC32H28ClN6O3/h35,37H/q+1

InChI_3D 1S/C32H27ClN6O3/c1-21(40)37-11-10-35-18-25-13-28(33)30(14-29(25)41-19-23-12-22(15-34)16-36-17-23)42-32-27-9-5-8-26(31(27)38-20-39-32)24-6-3-2-4-7-24/h2-9,12-14,16-17,20,35H,10-11,18-19H2,1H3,(H,37,40)/p+1

AuxInfo 1/1/N:28,2,3,4,5,7,8,9,6,32,31,10,11,12,1,13,14,29,30,15,27,16,20,18,21,19,17,25,23,24,22,26,42,33,38,34,37,35,36,39,41,40/E:(3,4)(6,7)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;s5;;;;;;;s1d10s13;s6;d7s8;d9s18;s10d14;d11;d17s19;d12s21;s12;s11d24;s17;;s27;s21;s20;;s31;t1;d13s14;d15s22;s15d26;s27s31;s29s32;d27;s24s26;s23s30;s25;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s37;s38;s38;/rC:7.7951,2.5123,0;.8679,4.5239,0;1.7354,4.0264,0;.0004,4.0264,0;;.8679,-.4977,0;1.7354,3.0212,0;.0004,3.0212,0;0,1.0056,0;6.9275,1.0123,0;4.3415,-3.499,0;4.3388,-1.4939,0;6.0578,2.5137,0;5.1924,1.0099,0;3.4735,1.0079,0;6.929,2.0124,0;1.7371,0,0;.8679,2.5135,0;.8679,1.5135,0;6.0637,.5086,0;5.2106,-2.9939,0;1.7358,1.0056,0;5.2048,-1.9939,0;3.4697,-1.999,0;3.4667,-3.0041,0;2.6038,-.4989,0;3.0938,-6.9672,0;2.5976,-7.8354,0;6.0788,-3.4902,0;6.0665,-.4914,0;4.59,-6.0947,0;5.0863,-5.2265,0;8.6611,3.0123,0;5.1851,2.0151,0;2.6012,1.5123,0;3.4748,.0023,0;4.0938,-6.9629,0;5.5825,-4.3583,0;2.5901,-6.1034,0;2.6037,-1.4989,0;6.0694,-1.4914,0;2.6021,-3.5066,0;.8679,5.0239,0;2.1681,4.277,0;-.4322,4.277,0;-.4326,-.2506,0;.8677,-.9977,0;2.1691,2.7725,0;-.4333,2.7725,0;-.4337,1.2543,0;7.3609,.7629,0;4.3444,-3.999,0;4.3381,-.9939,0;6.0585,3.0137,0;4.7605,.758,0;3.9064,1.258,0;2.1635,-7.5873,0;3.0316,-8.0835,0;2.3494,-8.2695,0;6.5129,-3.7383,0;6.3269,-3.0561,0;6.5665,-.49,0;5.5665,-.4929,0;4.1559,-5.8466,0;5.0241,-6.3428,0;5.5204,-5.4747,0;4.6522,-4.9784,0;4.3457,-7.3948,0;5.1484,-4.1102,0;6.0166,-4.6065,0;

Duplicates CHEMBL5198593_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198593_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198593_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198593_p7.sdf

Formula	C₃₂H₂₈ClN₆O₃
MW	580.06
InChIKey	UACOLUCLGILYPW-ARBZJAQPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.61
logP	5.17858
PSA	126.63
MR	161.244
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.60225
PM7_Total_Energy_ev	-6570.20741
PM7_Electronic_Energy_ev	-65200.18171
PM7_Dipole_Debye	17.4253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.649
PM7_LUMO_Energy_ev	-3.628
PM7_COSMO_Area_square_ang	551.5
PM7_COSMO_Volue_cubic_ang	687.24
PM7_Electron_Affinity_ev	3.628
PM7_Ionization_Energy_ev	10.649
PM7_Energy_Gap_ev	7.021
PM7_Global_Hardness_ev	3.5105
PM7_Global_Softness_ev	0.2848597065945022
PM7_Chemical_Potential_ev	-7.1385
PM7_Electronigativity_ev	7.1385
PM7_Back_Donation_Energy_ev	-0.877625
PM7_Electrophilicity_ev	7.257966422162085
OPENEYE_Name	2-acetamidoethyl-[[5-chloro-2-[(5-cyano-3-pyridyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxy-phenyl]methyl]ammonium
SMILES	C(#N)c1cc(cnc1)COc2cc(c(cc2C[NH2+]CCNC(=O)C)Cl)Oc3c4cccc(c4ncn3)c5ccccc5
Canonical_SMILES	N#Cc1cncc(c1)COc1cc(Oc2ncnc3c2cccc3c2ccccc2)c(cc1C[NH2+]CCNC(=O)C)Cl
InChI	1/C32H27ClN6O3/c1-21(40)37-11-10-35-18-25-13-28(33)30(14-29(25)41-19-23-12-22(15-34)16-36-17-23)42-32-27-9-5-8-26(31(27)38-20-39-32)24-6-3-2-4-7-24/h2-9,12-14,16-17,20,35H,10-11,18-19H2,1H3,(H,37,40)/p+1/fC32H28ClN6O3/h35,37H/q+1
InChI_3D	1S/C32H27ClN6O3/c1-21(40)37-11-10-35-18-25-13-28(33)30(14-29(25)41-19-23-12-22(15-34)16-36-17-23)42-32-27-9-5-8-26(31(27)38-20-39-32)24-6-3-2-4-7-24/h2-9,12-14,16-17,20,35H,10-11,18-19H2,1H3,(H,37,40)/p+1
AuxInfo	1/1/N:28,2,3,4,5,7,8,9,6,32,31,10,11,12,1,13,14,29,30,15,27,16,20,18,21,19,17,25,23,24,22,26,42,33,38,34,37,35,36,39,41,40/E:(3,4)(6,7)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;s5;;;;;;;s1d10s13;s6;d7s8;d9s18;s10d14;d11;d17s19;d12s21;s12;s11d24;s17;;s27;s21;s20;;s31;t1;d13s14;d15s22;s15d26;s27s31;s29s32;d27;s24s26;s23s30;s25;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s37;s38;s38;/rC:7.7951,2.5123,0;.8679,4.5239,0;1.7354,4.0264,0;.0004,4.0264,0;;.8679,-.4977,0;1.7354,3.0212,0;.0004,3.0212,0;0,1.0056,0;6.9275,1.0123,0;4.3415,-3.499,0;4.3388,-1.4939,0;6.0578,2.5137,0;5.1924,1.0099,0;3.4735,1.0079,0;6.929,2.0124,0;1.7371,0,0;.8679,2.5135,0;.8679,1.5135,0;6.0637,.5086,0;5.2106,-2.9939,0;1.7358,1.0056,0;5.2048,-1.9939,0;3.4697,-1.999,0;3.4667,-3.0041,0;2.6038,-.4989,0;3.0938,-6.9672,0;2.5976,-7.8354,0;6.0788,-3.4902,0;6.0665,-.4914,0;4.59,-6.0947,0;5.0863,-5.2265,0;8.6611,3.0123,0;5.1851,2.0151,0;2.6012,1.5123,0;3.4748,.0023,0;4.0938,-6.9629,0;5.5825,-4.3583,0;2.5901,-6.1034,0;2.6037,-1.4989,0;6.0694,-1.4914,0;2.6021,-3.5066,0;.8679,5.0239,0;2.1681,4.277,0;-.4322,4.277,0;-.4326,-.2506,0;.8677,-.9977,0;2.1691,2.7725,0;-.4333,2.7725,0;-.4337,1.2543,0;7.3609,.7629,0;4.3444,-3.999,0;4.3381,-.9939,0;6.0585,3.0137,0;4.7605,.758,0;3.9064,1.258,0;2.1635,-7.5873,0;3.0316,-8.0835,0;2.3494,-8.2695,0;6.5129,-3.7383,0;6.3269,-3.0561,0;6.5665,-.49,0;5.5665,-.4929,0;4.1559,-5.8466,0;5.0241,-6.3428,0;5.5204,-5.4747,0;4.6522,-4.9784,0;4.3457,-7.3948,0;5.1484,-4.1102,0;6.0166,-4.6065,0;
Duplicates	CHEMBL5198593_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198593_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198593_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198593_p7.sdf