CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190774_p7 (2533033)

Formula C₃₀H₃₂ClFN₅O₄

MW 581.07

InChIKey SABQLCWKFOYIEK-OYTSXZKRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.5

logP 2.9442

PSA 129.93

MR 156.644

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.91177

PM7_Total_Energy_ev -6955.57549

PM7_Electronic_Energy_ev -74838.88505

PM7_Dipole_Debye 24.48093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.24

PM7_LUMO_Energy_ev -3.758

PM7_COSMO_Area_square_ang 472.76

PM7_COSMO_Volue_cubic_ang 702.93

PM7_Electron_Affinity_ev 3.758

PM7_Ionization_Energy_ev 11.24

PM7_Energy_Gap_ev 7.482

PM7_Global_Hardness_ev 3.741

PM7_Global_Softness_ev 0.2673082063619353

PM7_Chemical_Potential_ev -7.499

PM7_Electronigativity_ev 7.499

PM7_Back_Donation_Energy_ev -0.93525

PM7_Electrophilicity_ev 7.51603862603582

OPENEYE_Name [(1~{S},2~{R})-1-[[(1~{R})-2-[3-(7-chloro-6-fluoro-4-oxo-quinazolin-3-yl)propanoylamino]-1-(3-phenylphenyl)ethyl]carbamoyl]-2-hydroxy-propyl]-methyl-ammonium

SMILES c1ccc(cc1)c2cccc(c2)C(CNC(=O)CCn3cnc4cc(c(cc4c3=O)F)Cl)NC(=O)C(C(C)O)[NH2+]C

Canonical_SMILES C[NH2+][C@H](C(=O)N[C@H](c1cccc(c1)c1ccccc1)CNC(=O)CCn1cnc2c(c1=O)cc(c(c2)Cl)F)[C@H](O)C

InChI 1/C30H31ClFN5O4/c1-18(38)28(33-2)29(40)36-26(21-10-6-9-20(13-21)19-7-4-3-5-8-19)16-34-27(39)11-12-37-17-35-25-15-23(31)24(32)14-22(25)30(37)41/h3-10,13-15,17-18,26,28,33,38H,11-12,16H2,1-2H3,(H,34,39)(H,36,40)/p+1/fC30H32ClFN5O4/h33-34,36H/q+1

InChI_3D 1S/C30H31ClFN5O4/c1-18(38)28(33-2)29(40)36-26(21-10-6-9-20(13-21)19-7-4-3-5-8-19)16-34-27(39)11-12-37-17-35-25-15-23(31)24(32)14-22(25)30(37)41/h3-10,13-15,17-18,26,28,33,38H,11-12,16H2,1-2H3,(H,34,39)(H,36,40)/p+1/t18-,26+,28+/m1/s1

AuxInfo 1/1/N:23,24,1,2,3,4,5,6,7,8,25,26,9,10,11,27,19,30,12,13,15,14,18,17,16,28,21,29,22,20,41,40,35,33,31,34,32,39,37,38,36/E:(4,5)(7,8)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d5s6;s7d9s12;d10;d8s9;d11s14;s10;s11d17;;s14;;;;;s21;s25;;s15s27;s22;s23s29;s16d19;s19s20s26;s21s27;s22s28;s24s29;d20;d21;d22;s30;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s33;s34;s35;s39;s35;/rC:13.6735,-2.8772,0;13.6749,-3.8772,0;12.8097,-2.3734,0;10.1965,-5.8809,0;12.8036,-4.3785,0;11.9384,-2.8746,0;11.0611,-5.3785,0;9.326,-5.3783,0;10.1936,-3.8758,0;.8679,-.4977,0;.8679,1.5135,0;11.9309,-3.8798,0;11.0641,-4.3784,0;1.7371,0,0;9.3202,-4.3731,0;1.7358,1.0056,0;;0,1.0056,0;3.4735,1.0079,0;2.6038,-.4989,0;6.0728,-1.4979,0;6.3046,-4.3639,0;4.8044,-6.9619,0;4.0726,-4.2298,0;5.2068,-.9978,0;4.3408,-.4978,0;6.9387,-2.998,0;7.8047,-3.498,0;5.8045,-5.2299,0;5.3045,-6.0959,0;2.6012,1.5123,0;3.4748,.0023,0;6.0727,-2.4979,0;7.3046,-4.364,0;4.9386,-4.7299,0;2.6037,-1.4989,0;6.9388,-.998,0;5.8047,-3.4979,0;6.1705,-6.596,0;-.8653,-.5013,0;-.8675,1.5031,0;14.1069,-2.6279,0;14.1079,-4.1273,0;12.8111,-1.8734,0;10.1972,-6.3809,0;12.8043,-4.8785,0;11.5065,-2.6227,0;11.4941,-5.6285,0;8.8937,-5.6295,0;10.1951,-3.3758,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;4.3714,-6.7119,0;5.2374,-7.2119,0;4.5544,-7.3949,0;4.3226,-3.7968,0;3.8225,-4.6628,0;3.6396,-3.9798,0;4.9567,-1.4308,0;5.4568,-.5648,0;4.0908,-.9308,0;4.5908,-.0648,0;7.1887,-2.565,0;6.6886,-3.4309,0;8.0547,-3.065,0;6.2375,-5.48,0;4.8715,-5.8459,0;5.6397,-2.7479,0;7.5546,-4.797,0;4.6885,-5.1629,0;6.1704,-7.096,0;5.1886,-4.2969,0;

Duplicates CHEMBL5190774_p7;CHEMBL5195472_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190774_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190774_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190774_p7.sdf

Formula	C₃₀H₃₂ClFN₅O₄
MW	581.07
InChIKey	SABQLCWKFOYIEK-OYTSXZKRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.5
logP	2.9442
PSA	129.93
MR	156.644
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.91177
PM7_Total_Energy_ev	-6955.57549
PM7_Electronic_Energy_ev	-74838.88505
PM7_Dipole_Debye	24.48093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.24
PM7_LUMO_Energy_ev	-3.758
PM7_COSMO_Area_square_ang	472.76
PM7_COSMO_Volue_cubic_ang	702.93
PM7_Electron_Affinity_ev	3.758
PM7_Ionization_Energy_ev	11.24
PM7_Energy_Gap_ev	7.482
PM7_Global_Hardness_ev	3.741
PM7_Global_Softness_ev	0.2673082063619353
PM7_Chemical_Potential_ev	-7.499
PM7_Electronigativity_ev	7.499
PM7_Back_Donation_Energy_ev	-0.93525
PM7_Electrophilicity_ev	7.51603862603582
OPENEYE_Name	[(1~{S},2~{R})-1-[[(1~{R})-2-[3-(7-chloro-6-fluoro-4-oxo-quinazolin-3-yl)propanoylamino]-1-(3-phenylphenyl)ethyl]carbamoyl]-2-hydroxy-propyl]-methyl-ammonium
SMILES	c1ccc(cc1)c2cccc(c2)C(CNC(=O)CCn3cnc4cc(c(cc4c3=O)F)Cl)NC(=O)C(C(C)O)[NH2+]C
Canonical_SMILES	C[NH2+][C@H](C(=O)N[C@H](c1cccc(c1)c1ccccc1)CNC(=O)CCn1cnc2c(c1=O)cc(c(c2)Cl)F)[C@H](O)C
InChI	1/C30H31ClFN5O4/c1-18(38)28(33-2)29(40)36-26(21-10-6-9-20(13-21)19-7-4-3-5-8-19)16-34-27(39)11-12-37-17-35-25-15-23(31)24(32)14-22(25)30(37)41/h3-10,13-15,17-18,26,28,33,38H,11-12,16H2,1-2H3,(H,34,39)(H,36,40)/p+1/fC30H32ClFN5O4/h33-34,36H/q+1
InChI_3D	1S/C30H31ClFN5O4/c1-18(38)28(33-2)29(40)36-26(21-10-6-9-20(13-21)19-7-4-3-5-8-19)16-34-27(39)11-12-37-17-35-25-15-23(31)24(32)14-22(25)30(37)41/h3-10,13-15,17-18,26,28,33,38H,11-12,16H2,1-2H3,(H,34,39)(H,36,40)/p+1/t18-,26+,28+/m1/s1
AuxInfo	1/1/N:23,24,1,2,3,4,5,6,7,8,25,26,9,10,11,27,19,30,12,13,15,14,18,17,16,28,21,29,22,20,41,40,35,33,31,34,32,39,37,38,36/E:(4,5)(7,8)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d5s6;s7d9s12;d10;d8s9;d11s14;s10;s11d17;;s14;;;;;s21;s25;;s15s27;s22;s23s29;s16d19;s19s20s26;s21s27;s22s28;s24s29;d20;d21;d22;s30;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s33;s34;s35;s39;s35;/rC:13.6735,-2.8772,0;13.6749,-3.8772,0;12.8097,-2.3734,0;10.1965,-5.8809,0;12.8036,-4.3785,0;11.9384,-2.8746,0;11.0611,-5.3785,0;9.326,-5.3783,0;10.1936,-3.8758,0;.8679,-.4977,0;.8679,1.5135,0;11.9309,-3.8798,0;11.0641,-4.3784,0;1.7371,0,0;9.3202,-4.3731,0;1.7358,1.0056,0;;0,1.0056,0;3.4735,1.0079,0;2.6038,-.4989,0;6.0728,-1.4979,0;6.3046,-4.3639,0;4.8044,-6.9619,0;4.0726,-4.2298,0;5.2068,-.9978,0;4.3408,-.4978,0;6.9387,-2.998,0;7.8047,-3.498,0;5.8045,-5.2299,0;5.3045,-6.0959,0;2.6012,1.5123,0;3.4748,.0023,0;6.0727,-2.4979,0;7.3046,-4.364,0;4.9386,-4.7299,0;2.6037,-1.4989,0;6.9388,-.998,0;5.8047,-3.4979,0;6.1705,-6.596,0;-.8653,-.5013,0;-.8675,1.5031,0;14.1069,-2.6279,0;14.1079,-4.1273,0;12.8111,-1.8734,0;10.1972,-6.3809,0;12.8043,-4.8785,0;11.5065,-2.6227,0;11.4941,-5.6285,0;8.8937,-5.6295,0;10.1951,-3.3758,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;4.3714,-6.7119,0;5.2374,-7.2119,0;4.5544,-7.3949,0;4.3226,-3.7968,0;3.8225,-4.6628,0;3.6396,-3.9798,0;4.9567,-1.4308,0;5.4568,-.5648,0;4.0908,-.9308,0;4.5908,-.0648,0;7.1887,-2.565,0;6.6886,-3.4309,0;8.0547,-3.065,0;6.2375,-5.48,0;4.8715,-5.8459,0;5.6397,-2.7479,0;7.5546,-4.797,0;4.6885,-5.1629,0;6.1704,-7.096,0;5.1886,-4.2969,0;
Duplicates	CHEMBL5190774_p7;CHEMBL5195472_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190774_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190774_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190774_p7.sdf