CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16119 (12845)

Formula C₂₈H₂₆Cl₂N₄O₅

MW 569.44

InChIKey MMHHPKCJJIFLBQ-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.26

logP 3.9672

PSA 102.64

MR 152.483

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.20848

PM7_Total_Energy_ev -6545.41785

PM7_Electronic_Energy_ev -61523.83986

PM7_Dipole_Debye 7.33323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.906

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 522.73

PM7_COSMO_Volue_cubic_ang 643.56

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 7.906

PM7_Energy_Gap_ev 7.166

PM7_Global_Hardness_ev 3.583

PM7_Global_Softness_ev 0.27909572983533354

PM7_Chemical_Potential_ev -4.323

PM7_Electronigativity_ev 4.323

PM7_Back_Donation_Energy_ev -0.89575

PM7_Electrophilicity_ev 2.6079164108289143

OPENEYE_Name methyl (2~{S})-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxo-quinazolin-3-yl]phenyl]propanoate

SMILES c1cc(c(c(c1)Cl)C(=O)NC(C(=O)OC)Cc2ccc(cc2)n3c(=O)c4cc(ccc4n(c3=O)C)N(C)C)Cl

Canonical_SMILES COC(=O)[C@@H](NC(=O)c1c(Cl)cccc1Cl)Cc1ccc(cc1)n1c(=O)c2cc(ccc2n(c1=O)C)N(C)C

InChI 1/C28H26Cl2N4O5/c1-32(2)18-12-13-23-19(15-18)26(36)34(28(38)33(23)3)17-10-8-16(9-11-17)14-22(27(37)39-4)31-25(35)24-20(29)6-5-7-21(24)30/h5-13,15,22H,14H2,1-4H3,(H,31,35)/f/h31H

InChI_3D 1S/C28H26Cl2N4O5/c1-32(2)18-12-13-23-19(15-18)26(36)34(28(38)33(23)3)17-10-8-16(9-11-17)14-22(27(37)39-4)31-25(35)24-20(29)6-5-7-21(24)30/h5-13,15,22H,14H2,1-4H3,(H,31,35)/t22-/m0/s1

AuxInfo 1/1/N:24,25,23,26,1,8,9,2,3,4,5,7,6,27,10,13,14,16,11,17,18,28,15,12,21,19,22,20,38,39,31,32,30,29,35,33,36,34,37/E:(1,2)(6,7)(8,9)(10,11)(20,21)(29,30)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;d1;s1;;s10;;s2d3;s4d5;s6d11;s7d10;s8d12;d9s12;s11;;s12;;;;;;s13;s22s27;s14s19s20;s15s20s23;s21s28;s16s24s25;d19;d20;d21;d22;s22s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s31;/rC:10.8243,.9606,0;5.2171,-2.0056,0;6.0847,-.5031,0;4.3466,-1.5029,0;5.2143,-.0004,0;.8679,1.5135,0;0,1.0056,0;11.3192,.0916,0;9.8191,.9637,0;.8679,-.4977,0;1.7371,0,0;9.8139,-.7713,0;6.0818,-1.5031,0;4.3408,-.4978,0;1.7358,1.0056,0;;10.8191,-.7744,0;9.3088,.0977,0;2.6038,-.4989,0;3.4735,1.0079,0;9.3138,-1.6373,0;7.3137,-3.3692,0;2.5985,2.5123,0;-.8638,-1.5013,0;-1.732,-.0025,0;5.8136,-4.2351,0;6.9478,-2.0032,0;7.8137,-2.5032,0;3.4748,.0023,0;2.6012,1.5123,0;8.3138,-1.6372,0;-.8653,-.5013,0;2.6037,-1.4989,0;4.3394,1.5082,0;9.8137,-2.5034,0;7.8136,-4.2353,0;6.3137,-3.3691,0;11.3177,-1.6412,0;8.3088,.1007,0;11.0763,1.3925,0;5.2178,-2.5056,0;6.5181,-.2537,0;3.9144,-1.7541,0;5.2158,.4996,0;.8679,2.0135,0;-.4337,1.2543,0;11.8192,.0901,0;9.5717,1.3982,0;.8677,-.9977,0;2.0985,2.5109,0;3.0985,2.5137,0;2.5971,3.0123,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.9814,-.4359,0;-1.4827,.4308,0;-2.1654,.2468,0;5.3806,-3.9851,0;6.2466,-4.4852,0;5.5636,-4.6681,0;6.6977,-2.4362,0;7.1978,-1.5702,0;8.2467,-2.7533,0;8.0638,-1.2042,0;

Duplicates DB16119

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16119.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16119.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16119.sdf

Formula	C₂₈H₂₆Cl₂N₄O₅
MW	569.44
InChIKey	MMHHPKCJJIFLBQ-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.26
logP	3.9672
PSA	102.64
MR	152.483
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.20848
PM7_Total_Energy_ev	-6545.41785
PM7_Electronic_Energy_ev	-61523.83986
PM7_Dipole_Debye	7.33323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.906
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	522.73
PM7_COSMO_Volue_cubic_ang	643.56
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	7.906
PM7_Energy_Gap_ev	7.166
PM7_Global_Hardness_ev	3.583
PM7_Global_Softness_ev	0.27909572983533354
PM7_Chemical_Potential_ev	-4.323
PM7_Electronigativity_ev	4.323
PM7_Back_Donation_Energy_ev	-0.89575
PM7_Electrophilicity_ev	2.6079164108289143
OPENEYE_Name	methyl (2~{S})-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxo-quinazolin-3-yl]phenyl]propanoate
SMILES	c1cc(c(c(c1)Cl)C(=O)NC(C(=O)OC)Cc2ccc(cc2)n3c(=O)c4cc(ccc4n(c3=O)C)N(C)C)Cl
Canonical_SMILES	COC(=O)[C@@H](NC(=O)c1c(Cl)cccc1Cl)Cc1ccc(cc1)n1c(=O)c2cc(ccc2n(c1=O)C)N(C)C
InChI	1/C28H26Cl2N4O5/c1-32(2)18-12-13-23-19(15-18)26(36)34(28(38)33(23)3)17-10-8-16(9-11-17)14-22(27(37)39-4)31-25(35)24-20(29)6-5-7-21(24)30/h5-13,15,22H,14H2,1-4H3,(H,31,35)/f/h31H
InChI_3D	1S/C28H26Cl2N4O5/c1-32(2)18-12-13-23-19(15-18)26(36)34(28(38)33(23)3)17-10-8-16(9-11-17)14-22(27(37)39-4)31-25(35)24-20(29)6-5-7-21(24)30/h5-13,15,22H,14H2,1-4H3,(H,31,35)/t22-/m0/s1
AuxInfo	1/1/N:24,25,23,26,1,8,9,2,3,4,5,7,6,27,10,13,14,16,11,17,18,28,15,12,21,19,22,20,38,39,31,32,30,29,35,33,36,34,37/E:(1,2)(6,7)(8,9)(10,11)(20,21)(29,30)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;d1;s1;;s10;;s2d3;s4d5;s6d11;s7d10;s8d12;d9s12;s11;;s12;;;;;;s13;s22s27;s14s19s20;s15s20s23;s21s28;s16s24s25;d19;d20;d21;d22;s22s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s31;/rC:10.8243,.9606,0;5.2171,-2.0056,0;6.0847,-.5031,0;4.3466,-1.5029,0;5.2143,-.0004,0;.8679,1.5135,0;0,1.0056,0;11.3192,.0916,0;9.8191,.9637,0;.8679,-.4977,0;1.7371,0,0;9.8139,-.7713,0;6.0818,-1.5031,0;4.3408,-.4978,0;1.7358,1.0056,0;;10.8191,-.7744,0;9.3088,.0977,0;2.6038,-.4989,0;3.4735,1.0079,0;9.3138,-1.6373,0;7.3137,-3.3692,0;2.5985,2.5123,0;-.8638,-1.5013,0;-1.732,-.0025,0;5.8136,-4.2351,0;6.9478,-2.0032,0;7.8137,-2.5032,0;3.4748,.0023,0;2.6012,1.5123,0;8.3138,-1.6372,0;-.8653,-.5013,0;2.6037,-1.4989,0;4.3394,1.5082,0;9.8137,-2.5034,0;7.8136,-4.2353,0;6.3137,-3.3691,0;11.3177,-1.6412,0;8.3088,.1007,0;11.0763,1.3925,0;5.2178,-2.5056,0;6.5181,-.2537,0;3.9144,-1.7541,0;5.2158,.4996,0;.8679,2.0135,0;-.4337,1.2543,0;11.8192,.0901,0;9.5717,1.3982,0;.8677,-.9977,0;2.0985,2.5109,0;3.0985,2.5137,0;2.5971,3.0123,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.9814,-.4359,0;-1.4827,.4308,0;-2.1654,.2468,0;5.3806,-3.9851,0;6.2466,-4.4852,0;5.5636,-4.6681,0;6.6977,-2.4362,0;7.1978,-1.5702,0;8.2467,-2.7533,0;8.0638,-1.2042,0;
Duplicates	DB16119
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16119.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16119.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16119.sdf