CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199269_p7 (2542231)

Formula C₂₄H₂₄N₃O₄

MW 418.47

InChIKey KHUIVTNYASTRKE-DCTXHXFSNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.8332

PSA 77.08

MR 123.051

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.28673

PM7_Total_Energy_ev -5002.32328

PM7_Electronic_Energy_ev -41069.45107

PM7_Dipole_Debye 24.20987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.618

PM7_LUMO_Energy_ev -4.06

PM7_COSMO_Area_square_ang 438.78

PM7_COSMO_Volue_cubic_ang 488.99

PM7_Electron_Affinity_ev 4.06

PM7_Ionization_Energy_ev 11.618

PM7_Energy_Gap_ev 7.558

PM7_Global_Hardness_ev 3.779

PM7_Global_Softness_ev 0.2646202699126753

PM7_Chemical_Potential_ev -7.839

PM7_Electronigativity_ev 7.839

PM7_Back_Donation_Energy_ev -0.94475

PM7_Electrophilicity_ev 8.130447340566288

OPENEYE_Name 2-[3-[2-(4-methylpiperazin-1-ium-1-yl)ethoxy]phenyl]benzo[f][1,3]benzoxazole-4,9-dione

SMILES c1ccc2c(c1)C(=O)c3c(oc(n3)c4cccc(c4)OCC[NH+]5CCN(CC5)C)C2=O

Canonical_SMILES CN1CC[NH+](CC1)CCOc1cccc(c1)c1nc2c(o1)C(=O)c1c(C2=O)cccc1

InChI 1/C24H23N3O4/c1-26-9-11-27(12-10-26)13-14-30-17-6-4-5-16(15-17)24-25-20-21(28)18-7-2-3-8-19(18)22(29)23(20)31-24/h2-8,15H,9-14H2,1H3/p+1/fC24H24N3O4/h27H/q+1

InChI_3D 1S/C24H23N3O4/c1-26-9-11-27(12-10-26)13-14-30-17-6-4-5-16(15-17)24-25-20-21(28)18-7-2-3-8-19(18)22(29)23(20)31-24/h2-8,15H,9-14H2,1H3/p+1

AuxInfo 1/1/N:22,1,2,3,4,7,5,6,18,19,20,21,23,24,8,9,12,10,11,13,16,17,14,15,25,26,27,28,29,31,30/E:(9,10)(11,12)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;d7s8;;d13;s9;s10s13;s11s14;;;s18;s19;;;s23;s13d15;s18s19s22;s20s21s23;d16;d17;s14s15;s12s24;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;/rC:;.0051,1.0096,0;7.5301,1.3568,0;6.5301,1.3531,0;.8671,-.5065,0;.8772,1.5129,0;8.0334,.4866,0;6.5314,-.382,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5366,-.3872,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;12.384,.3882,0;13.5026,-.9378,0;11.6158,-.2599,0;12.7344,-1.5859,0;14.088,.6908,0;10.0372,-1.2514,0;9.0372,-1.2522,0;4.4389,-.3208,0;13.3237,.046,0;11.7872,-1.2502,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0372,-1.2529,0;-.4343,-.2478,0;-.4273,1.2607,0;7.7792,1.7903,0;6.2798,1.786,0;.8649,-1.0065,0;.879,2.0129,0;8.5334,.4884,0;6.2805,-.8145,0;12.6337,.8214,0;12.0004,.7089,0;13.7542,-1.3699,0;13.9717,-.7647,0;11.3655,.1729,0;11.1457,-.4304,0;12.4872,-2.0205,0;13.1189,-1.9056,0;14.4104,.3087,0;13.7656,1.073,0;14.4702,1.0133,0;10.0375,-1.7514,0;10.0368,-.7514,0;9.0375,-1.7522,0;9.0368,-.7522,0;11.7026,-1.743,0;

Duplicates CHEMBL5199269_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199269_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199269_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199269_p7.sdf

Formula	C₂₄H₂₄N₃O₄
MW	418.47
InChIKey	KHUIVTNYASTRKE-DCTXHXFSNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.8332
PSA	77.08
MR	123.051
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.28673
PM7_Total_Energy_ev	-5002.32328
PM7_Electronic_Energy_ev	-41069.45107
PM7_Dipole_Debye	24.20987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.618
PM7_LUMO_Energy_ev	-4.06
PM7_COSMO_Area_square_ang	438.78
PM7_COSMO_Volue_cubic_ang	488.99
PM7_Electron_Affinity_ev	4.06
PM7_Ionization_Energy_ev	11.618
PM7_Energy_Gap_ev	7.558
PM7_Global_Hardness_ev	3.779
PM7_Global_Softness_ev	0.2646202699126753
PM7_Chemical_Potential_ev	-7.839
PM7_Electronigativity_ev	7.839
PM7_Back_Donation_Energy_ev	-0.94475
PM7_Electrophilicity_ev	8.130447340566288
OPENEYE_Name	2-[3-[2-(4-methylpiperazin-1-ium-1-yl)ethoxy]phenyl]benzo[f][1,3]benzoxazole-4,9-dione
SMILES	c1ccc2c(c1)C(=O)c3c(oc(n3)c4cccc(c4)OCC[NH+]5CCN(CC5)C)C2=O
Canonical_SMILES	CN1CC[NH+](CC1)CCOc1cccc(c1)c1nc2c(o1)C(=O)c1c(C2=O)cccc1
InChI	1/C24H23N3O4/c1-26-9-11-27(12-10-26)13-14-30-17-6-4-5-16(15-17)24-25-20-21(28)18-7-2-3-8-19(18)22(29)23(20)31-24/h2-8,15H,9-14H2,1H3/p+1/fC24H24N3O4/h27H/q+1
InChI_3D	1S/C24H23N3O4/c1-26-9-11-27(12-10-26)13-14-30-17-6-4-5-16(15-17)24-25-20-21(28)18-7-2-3-8-19(18)22(29)23(20)31-24/h2-8,15H,9-14H2,1H3/p+1
AuxInfo	1/1/N:22,1,2,3,4,7,5,6,18,19,20,21,23,24,8,9,12,10,11,13,16,17,14,15,25,26,27,28,29,31,30/E:(9,10)(11,12)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;d7s8;;d13;s9;s10s13;s11s14;;;s18;s19;;;s23;s13d15;s18s19s22;s20s21s23;d16;d17;s14s15;s12s24;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;/rC:;.0051,1.0096,0;7.5301,1.3568,0;6.5301,1.3531,0;.8671,-.5065,0;.8772,1.5129,0;8.0334,.4866,0;6.5314,-.382,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5366,-.3872,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;12.384,.3882,0;13.5026,-.9378,0;11.6158,-.2599,0;12.7344,-1.5859,0;14.088,.6908,0;10.0372,-1.2514,0;9.0372,-1.2522,0;4.4389,-.3208,0;13.3237,.046,0;11.7872,-1.2502,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0372,-1.2529,0;-.4343,-.2478,0;-.4273,1.2607,0;7.7792,1.7903,0;6.2798,1.786,0;.8649,-1.0065,0;.879,2.0129,0;8.5334,.4884,0;6.2805,-.8145,0;12.6337,.8214,0;12.0004,.7089,0;13.7542,-1.3699,0;13.9717,-.7647,0;11.3655,.1729,0;11.1457,-.4304,0;12.4872,-2.0205,0;13.1189,-1.9056,0;14.4104,.3087,0;13.7656,1.073,0;14.4702,1.0133,0;10.0375,-1.7514,0;10.0368,-.7514,0;9.0375,-1.7522,0;9.0368,-.7522,0;11.7026,-1.743,0;
Duplicates	CHEMBL5199269_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199269_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199269_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199269_p7.sdf