CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112077_p0_t1 (13205)

Formula C₁₉H₂₃N₄O₃

MW 355.42

InChIKey MUWQXFWJFZZWFM-GFWFMTLTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 1.1872

PSA 80.21

MR 101.097

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.89109

PM7_Total_Energy_ev -4265.13691

PM7_Electronic_Energy_ev -34290.73208

PM7_Dipole_Debye 31.70556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.788

PM7_LUMO_Energy_ev -4.395

PM7_COSMO_Area_square_ang 376.68

PM7_COSMO_Volue_cubic_ang 435.58

PM7_Electron_Affinity_ev 4.395

PM7_Ionization_Energy_ev 10.788

PM7_Energy_Gap_ev 6.393

PM7_Global_Hardness_ev 3.1965

PM7_Global_Softness_ev 0.3128421711246676

PM7_Chemical_Potential_ev -7.5915

PM7_Electronigativity_ev 7.5915

PM7_Back_Donation_Energy_ev -0.799125

PM7_Electrophilicity_ev 9.014683599249178

OPENEYE_Name 3-[[(5~{Z})-4,7-dioxo-5-phenylimino-2,1-benzoxazol-3-yl]-methyl-amino]propyl-dimethyl-ammonium

SMILES c1ccc(cc1)N=C2C(=O)c3c(noc3N(C)CCC[NH+](C)C)C(=O)C2

Canonical_SMILES C[NH+](CCCN(c1onc2c1C(=O)/C(=Nc1ccccc1)/CC2=O)C)C

InChI 1/C19H22N4O3/c1-22(2)10-7-11-23(3)19-16-17(21-26-19)15(24)12-14(18(16)25)20-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3/p+1/fC19H23N4O3/h22H/q+1

InChI_3D 1S/C19H22N4O3/c1-22(2)10-7-11-23(3)19-16-17(21-26-19)15(24)12-14(18(16)25)20-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3/p+1/b20-14-

AuxInfo 1/1/N:15,16,14,1,2,3,17,4,5,19,18,13,7,12,11,6,8,10,9,21,20,23,22,25,24,26/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;s6;s8;s10;s11s12;;;;;s17;s17;d8;s7w12;s9s14s18;s15s16s19;d10;d11;s9s20;s1;s2;s3;s4;s5;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s23;/rC:-4.1246,1.3742,0;-3.2607,1.878,0;-4.1261,.3742,0;-2.3895,1.3767,0;-3.2548,-.1271,0;1.736,-.0012,0;-2.3821,.3716,0;1.736,1.0058,0;2.6938,-.3126,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;3.9808,-1.4717,0;-.4173,-3.5667,0;-.3434,-4.979,0;1.6643,-2.7498,0;2.3335,-2.0068,0;.995,-3.4929,0;2.6939,1.3169,0;-.8653,-.5013,0;3.0027,-1.2637,0;.3258,-4.2359,0;.8675,-1.4978,0;.868,2.5138,0;3.2858,.5021,0;-4.558,1.6236,0;-3.2622,2.378,0;-4.5591,.1242,0;-1.9576,1.6286,0;-3.2556,-.6271,0;-.4922,.918,0;-.1729,1.475,0;4.0848,-.9827,0;3.8768,-1.9608,0;4.4699,-1.5757,0;-.0826,-3.1952,0;-.7519,-3.9382,0;-.7888,-3.2321,0;.0281,-5.3136,0;-.715,-4.6444,0;-.678,-5.3505,0;2.0358,-3.0844,0;1.2927,-2.4152,0;1.9619,-1.6721,0;2.705,-2.3414,0;1.3666,-3.8275,0;.6235,-3.1583,0;.6973,-4.5706,0;

Duplicates CHEMBL112077_p0_t1;CHEMBL112077_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112077_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112077_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112077_p0_t1.sdf

Formula	C₁₉H₂₃N₄O₃
MW	355.42
InChIKey	MUWQXFWJFZZWFM-GFWFMTLTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	1.1872
PSA	80.21
MR	101.097
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.89109
PM7_Total_Energy_ev	-4265.13691
PM7_Electronic_Energy_ev	-34290.73208
PM7_Dipole_Debye	31.70556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.788
PM7_LUMO_Energy_ev	-4.395
PM7_COSMO_Area_square_ang	376.68
PM7_COSMO_Volue_cubic_ang	435.58
PM7_Electron_Affinity_ev	4.395
PM7_Ionization_Energy_ev	10.788
PM7_Energy_Gap_ev	6.393
PM7_Global_Hardness_ev	3.1965
PM7_Global_Softness_ev	0.3128421711246676
PM7_Chemical_Potential_ev	-7.5915
PM7_Electronigativity_ev	7.5915
PM7_Back_Donation_Energy_ev	-0.799125
PM7_Electrophilicity_ev	9.014683599249178
OPENEYE_Name	3-[[(5~{Z})-4,7-dioxo-5-phenylimino-2,1-benzoxazol-3-yl]-methyl-amino]propyl-dimethyl-ammonium
SMILES	c1ccc(cc1)N=C2C(=O)c3c(noc3N(C)CCC[NH+](C)C)C(=O)C2
Canonical_SMILES	C[NH+](CCCN(c1onc2c1C(=O)/C(=Nc1ccccc1)/CC2=O)C)C
InChI	1/C19H22N4O3/c1-22(2)10-7-11-23(3)19-16-17(21-26-19)15(24)12-14(18(16)25)20-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3/p+1/fC19H23N4O3/h22H/q+1
InChI_3D	1S/C19H22N4O3/c1-22(2)10-7-11-23(3)19-16-17(21-26-19)15(24)12-14(18(16)25)20-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3/p+1/b20-14-
AuxInfo	1/1/N:15,16,14,1,2,3,17,4,5,19,18,13,7,12,11,6,8,10,9,21,20,23,22,25,24,26/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;s6;s8;s10;s11s12;;;;;s17;s17;d8;s7w12;s9s14s18;s15s16s19;d10;d11;s9s20;s1;s2;s3;s4;s5;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s23;/rC:-4.1246,1.3742,0;-3.2607,1.878,0;-4.1261,.3742,0;-2.3895,1.3767,0;-3.2548,-.1271,0;1.736,-.0012,0;-2.3821,.3716,0;1.736,1.0058,0;2.6938,-.3126,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;3.9808,-1.4717,0;-.4173,-3.5667,0;-.3434,-4.979,0;1.6643,-2.7498,0;2.3335,-2.0068,0;.995,-3.4929,0;2.6939,1.3169,0;-.8653,-.5013,0;3.0027,-1.2637,0;.3258,-4.2359,0;.8675,-1.4978,0;.868,2.5138,0;3.2858,.5021,0;-4.558,1.6236,0;-3.2622,2.378,0;-4.5591,.1242,0;-1.9576,1.6286,0;-3.2556,-.6271,0;-.4922,.918,0;-.1729,1.475,0;4.0848,-.9827,0;3.8768,-1.9608,0;4.4699,-1.5757,0;-.0826,-3.1952,0;-.7519,-3.9382,0;-.7888,-3.2321,0;.0281,-5.3136,0;-.715,-4.6444,0;-.678,-5.3505,0;2.0358,-3.0844,0;1.2927,-2.4152,0;1.9619,-1.6721,0;2.705,-2.3414,0;1.3666,-3.8275,0;.6235,-3.1583,0;.6973,-4.5706,0;
Duplicates	CHEMBL112077_p0_t1;CHEMBL112077_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112077_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112077_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112077_p0_t1.sdf