CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195216_p7_t0 (2537904)

Formula C₂₃H₂₅N₅O₃

MW 419.48

InChIKey UJFIKRCFDAMOMY-SJZTVJOHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 2.5818

PSA 86.82

MR 128.051

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 362.94755

PM7_Total_Energy_ev -4961.68338

PM7_Electronic_Energy_ev -42470.6313

PM7_Dipole_Debye 27.15009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.662

PM7_LUMO_Energy_ev -6.898

PM7_COSMO_Area_square_ang 434.46

PM7_COSMO_Volue_cubic_ang 497.4

PM7_Electron_Affinity_ev 6.898

PM7_Ionization_Energy_ev 12.662

PM7_Energy_Gap_ev 5.764

PM7_Global_Hardness_ev 2.882

PM7_Global_Softness_ev 0.3469812630117974

PM7_Chemical_Potential_ev -9.78

PM7_Electronigativity_ev 9.78

PM7_Back_Donation_Energy_ev -0.7205

PM7_Electrophilicity_ev 16.5941013185288

OPENEYE_Name (4~{Z})-4-(1,4-benzodioxin-3-ylmethylene)-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]-1~{H}-imidazol-3-ium-5-one

SMILES c1ccc2c(c1)OC=C(O2)C=C3C(=O)NC(=[NH+]3)Nc4ccc(cc4)N5CC[NH+](CC5)C

Canonical_SMILES C[N@@H+]1CCN(CC1)c1ccc(cc1)Nc1[nH]/c(=CC2=COc3c(O2)cccc3)/c(=O)[nH]1

InChI 1/C23H23N5O3/c1-27-10-12-28(13-11-27)17-8-6-16(7-9-17)24-23-25-19(22(29)26-23)14-18-15-30-20-4-2-3-5-21(20)31-18/h2-9,14-15H,10-13H2,1H3,(H2,24,25,26,29)/p+2/fC23H25N5O3/h24-27H/q+2

InChI_3D 1S/C23H24N5O3/c1-27-10-12-28(13-11-27)17-8-6-16(7-9-17)24-23-25-19(22(29)26-23)14-18-15-30-20-4-2-3-5-21(20)31-18/h2-9,14-15,24-25H,10-13H2,1H3,(H,26,29)/p+1/b19-14-

AuxInfo 1/1/N:23,1,2,7,8,5,6,3,4,21,22,19,20,18,13,10,9,14,15,11,12,16,17,28,24,25,27,26,29,30,31/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;;d13;;s15;;s14w15;;;s19;s20;;s15d17;s16s17;s9s19s20;s21s22s23;s10s17;d16;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s25;s28;s24;s27;/rC:6.263,-9.4003,0;5.2628,-9.5053,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;6.6774,-8.4841,0;4.6771,-8.6941,0;.8674,-1.4976,0;.8674,-3.508,0;6.0818,-7.674,0;5.0815,-7.7777,0;5.9026,-5.9455,0;4.9022,-6.0493,0;3.3199,-5.3448,0;2.8187,-6.2102,0;1.7334,-5.008,0;4.3144,-5.2402,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;2.6489,-4.6015,0;1.8394,-6.0068,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;3.227,-7.123,0;6.4954,-6.7604,0;4.4948,-6.9678,0;6.5557,-9.8057,0;5.0588,-9.9618,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;7.1747,-8.4319,0;4.1799,-8.7465,0;6.1061,-5.4889,0;4.5178,-4.7835,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;1.4688,-6.3425,0;.4344,-4.758,0;2.7527,-4.1124,0;1.1895,1.895,0;

Duplicates CHEMBL5195216_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195216_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195216_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195216_p7_t0.sdf

Formula	C₂₃H₂₅N₅O₃
MW	419.48
InChIKey	UJFIKRCFDAMOMY-SJZTVJOHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	2.5818
PSA	86.82
MR	128.051
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	362.94755
PM7_Total_Energy_ev	-4961.68338
PM7_Electronic_Energy_ev	-42470.6313
PM7_Dipole_Debye	27.15009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.662
PM7_LUMO_Energy_ev	-6.898
PM7_COSMO_Area_square_ang	434.46
PM7_COSMO_Volue_cubic_ang	497.4
PM7_Electron_Affinity_ev	6.898
PM7_Ionization_Energy_ev	12.662
PM7_Energy_Gap_ev	5.764
PM7_Global_Hardness_ev	2.882
PM7_Global_Softness_ev	0.3469812630117974
PM7_Chemical_Potential_ev	-9.78
PM7_Electronigativity_ev	9.78
PM7_Back_Donation_Energy_ev	-0.7205
PM7_Electrophilicity_ev	16.5941013185288
OPENEYE_Name	(4~{Z})-4-(1,4-benzodioxin-3-ylmethylene)-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]-1~{H}-imidazol-3-ium-5-one
SMILES	c1ccc2c(c1)OC=C(O2)C=C3C(=O)NC(=[NH+]3)Nc4ccc(cc4)N5CC[NH+](CC5)C
Canonical_SMILES	C[N@@H+]1CCN(CC1)c1ccc(cc1)Nc1[nH]/c(=CC2=COc3c(O2)cccc3)/c(=O)[nH]1
InChI	1/C23H23N5O3/c1-27-10-12-28(13-11-27)17-8-6-16(7-9-17)24-23-25-19(22(29)26-23)14-18-15-30-20-4-2-3-5-21(20)31-18/h2-9,14-15H,10-13H2,1H3,(H2,24,25,26,29)/p+2/fC23H25N5O3/h24-27H/q+2
InChI_3D	1S/C23H24N5O3/c1-27-10-12-28(13-11-27)17-8-6-16(7-9-17)24-23-25-19(22(29)26-23)14-18-15-30-20-4-2-3-5-21(20)31-18/h2-9,14-15,24-25H,10-13H2,1H3,(H,26,29)/p+1/b19-14-
AuxInfo	1/1/N:23,1,2,7,8,5,6,3,4,21,22,19,20,18,13,10,9,14,15,11,12,16,17,28,24,25,27,26,29,30,31/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;;d13;;s15;;s14w15;;;s19;s20;;s15d17;s16s17;s9s19s20;s21s22s23;s10s17;d16;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s25;s28;s24;s27;/rC:6.263,-9.4003,0;5.2628,-9.5053,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;6.6774,-8.4841,0;4.6771,-8.6941,0;.8674,-1.4976,0;.8674,-3.508,0;6.0818,-7.674,0;5.0815,-7.7777,0;5.9026,-5.9455,0;4.9022,-6.0493,0;3.3199,-5.3448,0;2.8187,-6.2102,0;1.7334,-5.008,0;4.3144,-5.2402,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;2.6489,-4.6015,0;1.8394,-6.0068,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;3.227,-7.123,0;6.4954,-6.7604,0;4.4948,-6.9678,0;6.5557,-9.8057,0;5.0588,-9.9618,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;7.1747,-8.4319,0;4.1799,-8.7465,0;6.1061,-5.4889,0;4.5178,-4.7835,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;1.4688,-6.3425,0;.4344,-4.758,0;2.7527,-4.1124,0;1.1895,1.895,0;
Duplicates	CHEMBL5195216_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195216_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195216_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195216_p7_t0.sdf