CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188716_t0 (103012)

Formula C₂₈H₂₄N₄O₂

MW 448.52

InChIKey CZPILLBHPRAPCB-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.0489

PSA 66.7

MR 139.875

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.40992

PM7_Total_Energy_ev -5097.2653

PM7_Electronic_Energy_ev -46801.77644

PM7_Dipole_Debye 4.97489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.182

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 449.6

PM7_COSMO_Volue_cubic_ang 525.55

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 8.182

PM7_Energy_Gap_ev 7.369

PM7_Global_Hardness_ev 3.6845

PM7_Global_Softness_ev 0.27140724657348353

PM7_Chemical_Potential_ev -4.4975

PM7_Electronigativity_ev 4.4975

PM7_Back_Donation_Energy_ev -0.921125

PM7_Electrophilicity_ev 2.7449458881802142

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

SMILES c1ccc(cc1)C2=NC(C(=O)N(c3c2cccc3)C)NC(=O)c4cc5cccc6c5n4CCC6

Canonical_SMILES O=C1[C@H](N=C(c2c(N1C)cccc2)c1ccccc1)NC(=O)c1cc2c3n1CCCc3ccc2

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/h2-7,9-12,14-15,17,26H,8,13,16H2,1H3,(H,30,33)/f/h30H

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/h2-7,9-12,14-15,17,26H,8,13,16H2,1H3,(H,30,33)/t26-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s6;s5;;s7s13;d8s9;d10;d11;d14s17;d12s16;d13;s15s16;;s20;s17;s24;s25;s22;;d21s27;s18s20s26;s19s22s28;s23s27;d22;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s32;/rC:7.3251,9.1535,0;8.1245,8.5527,0;6.4028,8.767,0;9.4358,5.0479,0;9.5343,4.0472,0;;0,1.0089,0;8.0003,7.5552,0;6.2786,7.7695,0;8.5188,5.4656,0;.8707,-.4993,0;8.7159,3.4641,0;.8761,2.5245,0;.8707,1.5184,0;7.0767,7.1585,0;7.7065,4.8776,0;1.7371,0,0;1.7393,1.0052,0;7.8051,3.877,0;2.6262,2.5061,0;6.8605,5.4219,0;6.0832,3.3015,0;3.3415,3.2049,0;2.6039,-.5053,0;3.4805,-.0074,0;3.4848,1.0014,0;5.5562,4.1576,0;7.3997,2.2245,0;5.9039,5.1008,0;2.6132,1.498,0;7.0829,3.173,0;4.3044,2.9348,0;5.5406,2.4615,0;3.094,4.1738,0;7.3869,9.6497,0;8.5848,8.7479,0;6.0044,9.0692,0;9.8425,5.3387,0;9.9894,3.8402,0;-.4326,-.2506,0;-.4337,1.2576,0;8.4,7.2547,0;5.8174,7.5763,0;8.4691,5.9632,0;.8712,-.9993,0;8.7642,2.9665,0;.5254,2.8808,0;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;5.1366,4.4296,0;6.9254,2.0661,0;7.8739,2.3829,0;7.5581,1.7503,0;4.4281,2.4503,0;

Duplicates ChEBI188716_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188716_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188716_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188716_t0.sdf

Formula	C₂₈H₂₄N₄O₂
MW	448.52
InChIKey	CZPILLBHPRAPCB-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.0489
PSA	66.7
MR	139.875
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.40992
PM7_Total_Energy_ev	-5097.2653
PM7_Electronic_Energy_ev	-46801.77644
PM7_Dipole_Debye	4.97489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.182
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	449.6
PM7_COSMO_Volue_cubic_ang	525.55
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	8.182
PM7_Energy_Gap_ev	7.369
PM7_Global_Hardness_ev	3.6845
PM7_Global_Softness_ev	0.27140724657348353
PM7_Chemical_Potential_ev	-4.4975
PM7_Electronigativity_ev	4.4975
PM7_Back_Donation_Energy_ev	-0.921125
PM7_Electrophilicity_ev	2.7449458881802142
OPENEYE_Name	~{N}-[(3~{S})-1-methyl-2-oxo-5-phenyl-3~{H}-1,4-benzodiazepin-3-yl]-1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4(12),5,7-tetraene-2-carboxamide
SMILES	c1ccc(cc1)C2=NC(C(=O)N(c3c2cccc3)C)NC(=O)c4cc5cccc6c5n4CCC6
Canonical_SMILES	O=C1[C@H](N=C(c2c(N1C)cccc2)c1ccccc1)NC(=O)c1cc2c3n1CCCc3ccc2
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/h2-7,9-12,14-15,17,26H,8,13,16H2,1H3,(H,30,33)/f/h30H
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/h2-7,9-12,14-15,17,26H,8,13,16H2,1H3,(H,30,33)/t26-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s6;s5;;s7s13;d8s9;d10;d11;d14s17;d12s16;d13;s15s16;;s20;s17;s24;s25;s22;;d21s27;s18s20s26;s19s22s28;s23s27;d22;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s32;/rC:7.3251,9.1535,0;8.1245,8.5527,0;6.4028,8.767,0;9.4358,5.0479,0;9.5343,4.0472,0;;0,1.0089,0;8.0003,7.5552,0;6.2786,7.7695,0;8.5188,5.4656,0;.8707,-.4993,0;8.7159,3.4641,0;.8761,2.5245,0;.8707,1.5184,0;7.0767,7.1585,0;7.7065,4.8776,0;1.7371,0,0;1.7393,1.0052,0;7.8051,3.877,0;2.6262,2.5061,0;6.8605,5.4219,0;6.0832,3.3015,0;3.3415,3.2049,0;2.6039,-.5053,0;3.4805,-.0074,0;3.4848,1.0014,0;5.5562,4.1576,0;7.3997,2.2245,0;5.9039,5.1008,0;2.6132,1.498,0;7.0829,3.173,0;4.3044,2.9348,0;5.5406,2.4615,0;3.094,4.1738,0;7.3869,9.6497,0;8.5848,8.7479,0;6.0044,9.0692,0;9.8425,5.3387,0;9.9894,3.8402,0;-.4326,-.2506,0;-.4337,1.2576,0;8.4,7.2547,0;5.8174,7.5763,0;8.4691,5.9632,0;.8712,-.9993,0;8.7642,2.9665,0;.5254,2.8808,0;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;5.1366,4.4296,0;6.9254,2.0661,0;7.8739,2.3829,0;7.5581,1.7503,0;4.4281,2.4503,0;
Duplicates	ChEBI188716_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188716_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188716_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188716_t0.sdf