CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12204_p7_t0 (9950)

Formula C₂₃H₂₆N₅O₂

MW 404.49

InChIKey XUTLOCQNGLJNSA-AFKGLMJCNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.99628

PSA 110.4

MR 118.449

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.20712

PM7_Total_Energy_ev -4698.42137

PM7_Electronic_Energy_ev -42559.97449

PM7_Dipole_Debye 13.94932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.238

PM7_LUMO_Energy_ev 1.536

PM7_COSMO_Area_square_ang 404.05

PM7_COSMO_Volue_cubic_ang 519.93

PM7_Electron_Affinity_ev -1.536

PM7_Ionization_Energy_ev 5.238

PM7_Energy_Gap_ev 6.774

PM7_Global_Hardness_ev 3.387

PM7_Global_Softness_ev 0.29524653085326247

PM7_Chemical_Potential_ev -1.851

PM7_Electronigativity_ev 1.851

PM7_Back_Donation_Energy_ev -0.84675

PM7_Electrophilicity_ev 0.5057869796279894

OPENEYE_Name (~{E})-6-[3-[(~{Z})-[(~{tert}-butylamino)-(cyanoamino)methylene]amino]phenyl]-6-(3-pyridyl)hex-5-enoate

SMILES C(#N)NC(=Nc1cccc(c1)C(=CCCCC(=O)[O-])c2cccnc2)NC(C)(C)C

Canonical_SMILES N#CN/C(=Nc1cccc(c1)/C(=CCCCC(=O)O)/c1cccnc1)/NC(C)(C)C

InChI 1/C23H27N5O2/c1-23(2,3)28-22(26-16-24)27-19-10-6-8-17(14-19)20(11-4-5-12-21(29)30)18-9-7-13-25-15-18/h6-11,13-15H,4-5,12H2,1-3H3,(H,29,30)(H2,26,27,28)/p-1/fC23H26N5O2/h26,28H/q-1

InChI_3D 1S/C23H27N5O2/c1-23(2,3)28-22(26-16-24)27-19-10-6-8-17(14-19)20(11-4-5-12-21(29)30)18-9-7-13-25-15-18/h6-11,13-15H,4-5,12H2,1-3H3,(H,29,30)(H2,26,27,28)/b20-11+

AuxInfo 1/1/N:17,18,19,20,22,2,3,4,5,6,13,21,8,7,9,1,10,11,12,14,15,16,23,24,25,27,26,28,29,30/E:(1,2,3)(29,30)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOO-HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;;s3;;s4d7;s5d9;d6s7;;s10s11w13;;;;;;s13;s15;s20s21;s17s18s19;t1;d8s9;s12w16;s1s16;s16s23;d15;s15;s2;s3;s4;s5;s6;s7;s8;s9;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s28;/rC:7.3751,4.2459,0;5.6336,.4881,0;-.8675,.4975,0;4.7646,-.0069,0;;5.6365,1.4933,0;3.9015,1.4983,0;-.8675,1.5027,0;.8675,1.5027,0;3.8986,.4931,0;.8675,.4975,0;4.7705,2.0035,0;2.3803,-1.3797,0;2.3818,-.3797,0;-1.0867,-3.3747,0;5.643,4.251,0;7.3809,6.2459,0;7.0109,4.881,0;6.0159,6.6159,0;1.5136,-1.8784,0;-.2199,-2.8759,0;.6468,-2.3772,0;6.5134,5.7484,0;8.2425,4.7434,0;0,2.0104,0;4.7756,3.7535,0;6.5076,3.7484,0;5.6459,5.251,0;-1.0881,-4.3747,0;-1.952,-2.8734,0;6.0655,.2362,0;-1.3001,.2469,0;4.7632,-.5069,0;0,-.5,0;6.071,1.7407,0;3.4685,1.7483,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.813,-1.6303,0;7.1321,6.6797,0;7.6296,5.8122,0;7.8146,6.4947,0;7.4446,5.1297,0;6.5771,4.6322,0;7.2596,4.4472,0;5.5822,6.3672,0;6.4496,6.8647,0;5.7672,7.0496,0;1.2642,-1.4451,0;1.7629,-2.3118,0;.0294,-3.3093,0;-.4693,-2.4426,0;.3975,-1.9438,0;.8962,-2.8106,0;6.5061,3.2485,0;5.2136,5.5022,0;

Duplicates DB12204_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12204_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12204_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12204_p7_t0.sdf

Formula	C₂₃H₂₆N₅O₂
MW	404.49
InChIKey	XUTLOCQNGLJNSA-AFKGLMJCNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.99628
PSA	110.4
MR	118.449
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.20712
PM7_Total_Energy_ev	-4698.42137
PM7_Electronic_Energy_ev	-42559.97449
PM7_Dipole_Debye	13.94932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.238
PM7_LUMO_Energy_ev	1.536
PM7_COSMO_Area_square_ang	404.05
PM7_COSMO_Volue_cubic_ang	519.93
PM7_Electron_Affinity_ev	-1.536
PM7_Ionization_Energy_ev	5.238
PM7_Energy_Gap_ev	6.774
PM7_Global_Hardness_ev	3.387
PM7_Global_Softness_ev	0.29524653085326247
PM7_Chemical_Potential_ev	-1.851
PM7_Electronigativity_ev	1.851
PM7_Back_Donation_Energy_ev	-0.84675
PM7_Electrophilicity_ev	0.5057869796279894
OPENEYE_Name	(~{E})-6-[3-[(~{Z})-[(~{tert}-butylamino)-(cyanoamino)methylene]amino]phenyl]-6-(3-pyridyl)hex-5-enoate
SMILES	C(#N)NC(=Nc1cccc(c1)C(=CCCCC(=O)[O-])c2cccnc2)NC(C)(C)C
Canonical_SMILES	N#CN/C(=Nc1cccc(c1)/C(=CCCCC(=O)O)/c1cccnc1)/NC(C)(C)C
InChI	1/C23H27N5O2/c1-23(2,3)28-22(26-16-24)27-19-10-6-8-17(14-19)20(11-4-5-12-21(29)30)18-9-7-13-25-15-18/h6-11,13-15H,4-5,12H2,1-3H3,(H,29,30)(H2,26,27,28)/p-1/fC23H26N5O2/h26,28H/q-1
InChI_3D	1S/C23H27N5O2/c1-23(2,3)28-22(26-16-24)27-19-10-6-8-17(14-19)20(11-4-5-12-21(29)30)18-9-7-13-25-15-18/h6-11,13-15H,4-5,12H2,1-3H3,(H,29,30)(H2,26,27,28)/b20-11+
AuxInfo	1/1/N:17,18,19,20,22,2,3,4,5,6,13,21,8,7,9,1,10,11,12,14,15,16,23,24,25,27,26,28,29,30/E:(1,2,3)(29,30)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOO-HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;;s3;;s4d7;s5d9;d6s7;;s10s11w13;;;;;;s13;s15;s20s21;s17s18s19;t1;d8s9;s12w16;s1s16;s16s23;d15;s15;s2;s3;s4;s5;s6;s7;s8;s9;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s28;/rC:7.3751,4.2459,0;5.6336,.4881,0;-.8675,.4975,0;4.7646,-.0069,0;;5.6365,1.4933,0;3.9015,1.4983,0;-.8675,1.5027,0;.8675,1.5027,0;3.8986,.4931,0;.8675,.4975,0;4.7705,2.0035,0;2.3803,-1.3797,0;2.3818,-.3797,0;-1.0867,-3.3747,0;5.643,4.251,0;7.3809,6.2459,0;7.0109,4.881,0;6.0159,6.6159,0;1.5136,-1.8784,0;-.2199,-2.8759,0;.6468,-2.3772,0;6.5134,5.7484,0;8.2425,4.7434,0;0,2.0104,0;4.7756,3.7535,0;6.5076,3.7484,0;5.6459,5.251,0;-1.0881,-4.3747,0;-1.952,-2.8734,0;6.0655,.2362,0;-1.3001,.2469,0;4.7632,-.5069,0;0,-.5,0;6.071,1.7407,0;3.4685,1.7483,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.813,-1.6303,0;7.1321,6.6797,0;7.6296,5.8122,0;7.8146,6.4947,0;7.4446,5.1297,0;6.5771,4.6322,0;7.2596,4.4472,0;5.5822,6.3672,0;6.4496,6.8647,0;5.7672,7.0496,0;1.2642,-1.4451,0;1.7629,-2.3118,0;.0294,-3.3093,0;-.4693,-2.4426,0;.3975,-1.9438,0;.8962,-2.8106,0;6.5061,3.2485,0;5.2136,5.5022,0;
Duplicates	DB12204_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12204_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12204_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12204_p7_t0.sdf