CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192576_p7 (2534975)

Formula C₂₃H₂₇N₆O₃

MW 435.5

InChIKey JKEAIDRNDJHWBI-RFDVSXQYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 2.6104

PSA 141.13

MR 131.621

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.95623

PM7_Total_Energy_ev -5185.12052

PM7_Electronic_Energy_ev -48814.89475

PM7_Dipole_Debye 20.02351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.854

PM7_LUMO_Energy_ev -3.944

PM7_COSMO_Area_square_ang 403.47

PM7_COSMO_Volue_cubic_ang 522.89

PM7_Electron_Affinity_ev 3.944

PM7_Ionization_Energy_ev 10.854

PM7_Energy_Gap_ev 6.91

PM7_Global_Hardness_ev 3.455

PM7_Global_Softness_ev 0.2894356005788712

PM7_Chemical_Potential_ev -7.399

PM7_Electronigativity_ev 7.399

PM7_Back_Donation_Energy_ev -0.86375

PM7_Electrophilicity_ev 7.92260506512301

OPENEYE_Name [(2~{R},3~{S})-8-[(~{E})-3-[(7-amino-2-methyl-benzofuran-3-yl)methyl-methyl-amino]-3-oxo-prop-1-enyl]-2-methyl-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-3-yl]ammonium

SMILES c1cc2c(c(oc2c(c1)N)C)CN(C(=O)C=Cc3cc4c(nc3)NC(=O)C(C(N4)C)[NH3+])C

Canonical_SMILES C[C@H]1Nc2cc(/C=C/C(=O)N(Cc3c(C)oc4c3cccc4N)C)cnc2NC(=O)[C@H]1[NH3+]

InChI 1/C23H26N6O3/c1-12-20(25)23(31)28-22-18(27-12)9-14(10-26-22)7-8-19(30)29(3)11-16-13(2)32-21-15(16)5-4-6-17(21)24/h4-10,12,20,27H,11,24-25H2,1-3H3,(H,26,28,31)/p+1/fC23H27N6O3/h25,28H/q+1

InChI_3D 1S/C23H26N6O3/c1-12-20(25)23(31)28-22-18(27-12)9-14(10-26-22)7-8-19(30)29(3)11-16-13(2)32-21-15(16)5-4-6-17(21)24/h4-10,12,20,27H,11,24-25H2,1-3H3,(H,26,28,31)/p+1/b8-7+/t12-,20+/m1/s1

AuxInfo 1/1/N:21,20,22,1,2,3,15,16,4,5,23,19,12,7,6,8,10,9,17,18,11,13,14,27,28,24,25,26,29,31,30,32/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s5;s6;s4;d3;d6s10;d8;d9;;s7;w15;s16;s14;s18;s12;s19;;s8;d5s13;s9s19;s13s14;s10;s18;s17s22s23;d14;d17;s11s12;s1;s2;s3;s4;s5;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;s27;s27;s28;s28;s28;/rC:9.8769,-2.6548,0;9.208,-1.9105,0;9.5624,-3.6102,0;3.0895,1.006,0;3.9567,-.5076,0;8.2283,-2.1108,0;3.9596,.4979,0;7.4159,-1.5156,0;2.222,.5029,0;8.579,-3.8213,0;7.9134,-3.0673,0;6.5988,-2.1045,0;2.2192,-.5026,0;.436,-.9143,0;4.8276,.9945,0;5.6916,.4911,0;6.5596,.9877,0;;.4384,.9159,0;5.6489,-1.7918,0;-1.2683,1.3027,0;8.2917,.981,0;7.4198,-.5156,0;3.0837,-1.0052,0;1.429,1.1418,0;1.4241,-1.1362,0;8.2663,-4.7711,0;-.7829,-.6221,0;7.4237,.4843,0;-.1876,-1.696,0;6.5635,1.9877,0;6.9064,-3.0633,0;10.3662,-2.552,0;9.3646,-1.4357,0;9.8966,-3.982,0;3.0903,1.506,0;4.3887,-.7594,0;4.8295,1.4945,0;5.6897,-.0089,0;-.391,.3116,0;.4381,1.4159,0;5.4926,-2.2668,0;5.8052,-1.3169,0;5.1739,-1.6355,0;-1.3788,.8151,0;-1.1578,1.7904,0;-1.7559,1.4132,0;8.0433,1.4149,0;8.54,.547,0;8.7256,1.2293,0;6.9198,-.5137,0;7.9198,-.5176,0;1.5415,1.629,0;1.5361,-1.6235,0;7.7769,-4.8732,0;8.5995,-5.144,0;-.4719,-1.0136,0;-1.1744,-.9332,0;-1.094,-.2306,0;

Duplicates CHEMBL5192576_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192576_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192576_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192576_p7.sdf

Formula	C₂₃H₂₇N₆O₃
MW	435.5
InChIKey	JKEAIDRNDJHWBI-RFDVSXQYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	2.6104
PSA	141.13
MR	131.621
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.95623
PM7_Total_Energy_ev	-5185.12052
PM7_Electronic_Energy_ev	-48814.89475
PM7_Dipole_Debye	20.02351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.854
PM7_LUMO_Energy_ev	-3.944
PM7_COSMO_Area_square_ang	403.47
PM7_COSMO_Volue_cubic_ang	522.89
PM7_Electron_Affinity_ev	3.944
PM7_Ionization_Energy_ev	10.854
PM7_Energy_Gap_ev	6.91
PM7_Global_Hardness_ev	3.455
PM7_Global_Softness_ev	0.2894356005788712
PM7_Chemical_Potential_ev	-7.399
PM7_Electronigativity_ev	7.399
PM7_Back_Donation_Energy_ev	-0.86375
PM7_Electrophilicity_ev	7.92260506512301
OPENEYE_Name	[(2~{R},3~{S})-8-[(~{E})-3-[(7-amino-2-methyl-benzofuran-3-yl)methyl-methyl-amino]-3-oxo-prop-1-enyl]-2-methyl-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-3-yl]ammonium
SMILES	c1cc2c(c(oc2c(c1)N)C)CN(C(=O)C=Cc3cc4c(nc3)NC(=O)C(C(N4)C)[NH3+])C
Canonical_SMILES	C[C@H]1Nc2cc(/C=C/C(=O)N(Cc3c(C)oc4c3cccc4N)C)cnc2NC(=O)[C@H]1[NH3+]
InChI	1/C23H26N6O3/c1-12-20(25)23(31)28-22-18(27-12)9-14(10-26-22)7-8-19(30)29(3)11-16-13(2)32-21-15(16)5-4-6-17(21)24/h4-10,12,20,27H,11,24-25H2,1-3H3,(H,26,28,31)/p+1/fC23H27N6O3/h25,28H/q+1
InChI_3D	1S/C23H26N6O3/c1-12-20(25)23(31)28-22-18(27-12)9-14(10-26-22)7-8-19(30)29(3)11-16-13(2)32-21-15(16)5-4-6-17(21)24/h4-10,12,20,27H,11,24-25H2,1-3H3,(H,26,28,31)/p+1/b8-7+/t12-,20+/m1/s1
AuxInfo	1/1/N:21,20,22,1,2,3,15,16,4,5,23,19,12,7,6,8,10,9,17,18,11,13,14,27,28,24,25,26,29,31,30,32/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s5;s6;s4;d3;d6s10;d8;d9;;s7;w15;s16;s14;s18;s12;s19;;s8;d5s13;s9s19;s13s14;s10;s18;s17s22s23;d14;d17;s11s12;s1;s2;s3;s4;s5;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;s27;s27;s28;s28;s28;/rC:9.8769,-2.6548,0;9.208,-1.9105,0;9.5624,-3.6102,0;3.0895,1.006,0;3.9567,-.5076,0;8.2283,-2.1108,0;3.9596,.4979,0;7.4159,-1.5156,0;2.222,.5029,0;8.579,-3.8213,0;7.9134,-3.0673,0;6.5988,-2.1045,0;2.2192,-.5026,0;.436,-.9143,0;4.8276,.9945,0;5.6916,.4911,0;6.5596,.9877,0;;.4384,.9159,0;5.6489,-1.7918,0;-1.2683,1.3027,0;8.2917,.981,0;7.4198,-.5156,0;3.0837,-1.0052,0;1.429,1.1418,0;1.4241,-1.1362,0;8.2663,-4.7711,0;-.7829,-.6221,0;7.4237,.4843,0;-.1876,-1.696,0;6.5635,1.9877,0;6.9064,-3.0633,0;10.3662,-2.552,0;9.3646,-1.4357,0;9.8966,-3.982,0;3.0903,1.506,0;4.3887,-.7594,0;4.8295,1.4945,0;5.6897,-.0089,0;-.391,.3116,0;.4381,1.4159,0;5.4926,-2.2668,0;5.8052,-1.3169,0;5.1739,-1.6355,0;-1.3788,.8151,0;-1.1578,1.7904,0;-1.7559,1.4132,0;8.0433,1.4149,0;8.54,.547,0;8.7256,1.2293,0;6.9198,-.5137,0;7.9198,-.5176,0;1.5415,1.629,0;1.5361,-1.6235,0;7.7769,-4.8732,0;8.5995,-5.144,0;-.4719,-1.0136,0;-1.1744,-.9332,0;-1.094,-.2306,0;
Duplicates	CHEMBL5192576_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192576_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192576_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192576_p7.sdf