CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06435_t1 (5843)

Formula C₂₈H₂₄N₄O₂

MW 448.52

InChIKey JFDZFELXMUORKQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 3.4703

PSA 67.56

MR 136.309

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.25272

PM7_Total_Energy_ev -5096.47513

PM7_Electronic_Energy_ev -48218.59791

PM7_Dipole_Debye 7.00754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.552

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 435.98

PM7_COSMO_Volue_cubic_ang 527.83

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 7.552

PM7_Energy_Gap_ev 6.43

PM7_Global_Hardness_ev 3.215

PM7_Global_Softness_ev 0.3110419906687403

PM7_Chemical_Potential_ev -4.337

PM7_Electronigativity_ev 4.337

PM7_Back_Donation_Energy_ev -0.80375

PM7_Electrophilicity_ev 2.9252828926905132

OPENEYE_Name (~{N}~{E},1~{R},2~{S})-~{N}-(1-methyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-ylidene)-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-triene-2-carboxamide

SMILES c1ccc(cc1)c2c3ccccc3n(c(=O)c(=NC(=O)C4Cc5cccc6c5N4CCC6)n2)C

Canonical_SMILES O=C([C@@H]1Cc2c3N1CCCc3ccc2)/N=c1/nc(c2ccccc2)c2c(n(c1=O)C)cccc2

InChI 1/C28H24N4O2/c1-31-22-15-6-5-14-21(22)24(18-9-3-2-4-10-18)29-26(28(31)34)30-27(33)23-17-20-12-7-11-19-13-8-16-32(23)25(19)20/h2-7,9-12,14-15,23H,8,13,16-17H2,1H3

InChI_3D 1S/C28H24N4O2/c1-31-22-15-6-5-14-21(22)24(18-9-3-2-4-10-18)29-26(28(31)34)30-27(33)23-17-20-12-7-11-19-13-8-16-32(23)25(19)20/h2-7,9-12,14-15,23H,8,13,16-17H2,1H3/b30-26+/t23-/m0/s1

AuxInfo 1/0/N:28,1,2,3,4,5,6,25,8,9,11,7,24,10,12,26,13,15,17,14,16,19,20,21,18,27,23,22,29,32,31,30,34,33/E:(3,4)(9,10)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s6;s5;;s7s13;d8s9;d10;d11;d14s17;d12s16;s13;s15s16;;s20;s17;s24;s25;s22;;d21s27;s18s20s26;s19s22s28;s23w27;d22;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s20;s24;s24;s25;s25;s26;s26;s28;s28;s28;/rC:6.6097,7.2167,0;5.9409,7.9602,0;6.3057,6.264,0;2.3345,8.9585,0;1.329,8.9687,0;;0,1.0089,0;4.9582,7.7488,0;5.323,6.0526,0;2.8312,8.0818,0;.8707,-.4993,0;.8201,8.1023,0;.8761,2.5245,0;.8707,1.5184,0;4.6442,6.794,0;2.3168,7.221,0;1.7371,0,0;1.7393,1.0052,0;1.3113,7.2313,0;2.6262,2.5061,0;2.9333,6.426,0;.8894,5.4654,0;2.6375,3.506,0;2.6039,-.5053,0;3.4805,-.0074,0;3.4848,1.0014,0;1.7885,5.0157,0;-.2991,6.6823,0;2.6974,5.4449,0;2.6132,1.498,0;.6735,6.45,0;1.7772,4.0158,0;.1003,4.8512,0;3.5091,3.9962,0;7.0985,7.3218,0;6.0949,8.4359,0;6.6417,5.8937,0;2.5885,9.3892,0;1.0828,9.4039,0;-.4326,-.2506,0;-.4337,1.2576,0;4.6238,8.1206,0;5.171,5.5763,0;3.3311,8.076,0;.8712,-.9993,0;.3201,8.1067,0;.3761,2.528,0;.8805,3.0245,0;3.1262,2.5,0;2.923,-.8903,0;2.2805,-.8867,0;3.9733,.0769,0;3.6486,-.4783,0;3.6547,1.4717,0;3.9771,.9141,0;-.183,7.1686,0;-.4152,6.1959,0;-.7854,6.7984,0;

Duplicates DB06435_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06435_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06435_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06435_t1.sdf

Formula	C₂₈H₂₄N₄O₂
MW	448.52
InChIKey	JFDZFELXMUORKQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	3.4703
PSA	67.56
MR	136.309
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.25272
PM7_Total_Energy_ev	-5096.47513
PM7_Electronic_Energy_ev	-48218.59791
PM7_Dipole_Debye	7.00754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.552
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	435.98
PM7_COSMO_Volue_cubic_ang	527.83
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	7.552
PM7_Energy_Gap_ev	6.43
PM7_Global_Hardness_ev	3.215
PM7_Global_Softness_ev	0.3110419906687403
PM7_Chemical_Potential_ev	-4.337
PM7_Electronigativity_ev	4.337
PM7_Back_Donation_Energy_ev	-0.80375
PM7_Electrophilicity_ev	2.9252828926905132
OPENEYE_Name	(~{N}~{E},1~{R},2~{S})-~{N}-(1-methyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-ylidene)-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-triene-2-carboxamide
SMILES	c1ccc(cc1)c2c3ccccc3n(c(=O)c(=NC(=O)C4Cc5cccc6c5N4CCC6)n2)C
Canonical_SMILES	O=C([C@@H]1Cc2c3N1CCCc3ccc2)/N=c1/nc(c2ccccc2)c2c(n(c1=O)C)cccc2
InChI	1/C28H24N4O2/c1-31-22-15-6-5-14-21(22)24(18-9-3-2-4-10-18)29-26(28(31)34)30-27(33)23-17-20-12-7-11-19-13-8-16-32(23)25(19)20/h2-7,9-12,14-15,23H,8,13,16-17H2,1H3
InChI_3D	1S/C28H24N4O2/c1-31-22-15-6-5-14-21(22)24(18-9-3-2-4-10-18)29-26(28(31)34)30-27(33)23-17-20-12-7-11-19-13-8-16-32(23)25(19)20/h2-7,9-12,14-15,23H,8,13,16-17H2,1H3/b30-26+/t23-/m0/s1
AuxInfo	1/0/N:28,1,2,3,4,5,6,25,8,9,11,7,24,10,12,26,13,15,17,14,16,19,20,21,18,27,23,22,29,32,31,30,34,33/E:(3,4)(9,10)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s6;s5;;s7s13;d8s9;d10;d11;d14s17;d12s16;s13;s15s16;;s20;s17;s24;s25;s22;;d21s27;s18s20s26;s19s22s28;s23w27;d22;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s20;s24;s24;s25;s25;s26;s26;s28;s28;s28;/rC:6.6097,7.2167,0;5.9409,7.9602,0;6.3057,6.264,0;2.3345,8.9585,0;1.329,8.9687,0;;0,1.0089,0;4.9582,7.7488,0;5.323,6.0526,0;2.8312,8.0818,0;.8707,-.4993,0;.8201,8.1023,0;.8761,2.5245,0;.8707,1.5184,0;4.6442,6.794,0;2.3168,7.221,0;1.7371,0,0;1.7393,1.0052,0;1.3113,7.2313,0;2.6262,2.5061,0;2.9333,6.426,0;.8894,5.4654,0;2.6375,3.506,0;2.6039,-.5053,0;3.4805,-.0074,0;3.4848,1.0014,0;1.7885,5.0157,0;-.2991,6.6823,0;2.6974,5.4449,0;2.6132,1.498,0;.6735,6.45,0;1.7772,4.0158,0;.1003,4.8512,0;3.5091,3.9962,0;7.0985,7.3218,0;6.0949,8.4359,0;6.6417,5.8937,0;2.5885,9.3892,0;1.0828,9.4039,0;-.4326,-.2506,0;-.4337,1.2576,0;4.6238,8.1206,0;5.171,5.5763,0;3.3311,8.076,0;.8712,-.9993,0;.3201,8.1067,0;.3761,2.528,0;.8805,3.0245,0;3.1262,2.5,0;2.923,-.8903,0;2.2805,-.8867,0;3.9733,.0769,0;3.6486,-.4783,0;3.6547,1.4717,0;3.9771,.9141,0;-.183,7.1686,0;-.4152,6.1959,0;-.7854,6.7984,0;
Duplicates	DB06435_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06435_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06435_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06435_t1.sdf