CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12204_p0_t0 (9948)

Formula C₂₃H₂₇N₅O₂

MW 405.5

InChIKey XUTLOCQNGLJNSA-MMZSQZHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 4.99628

PSA 110.4

MR 118.449

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.95269

PM7_Total_Energy_ev -4710.29519

PM7_Electronic_Energy_ev -41928.2182

PM7_Dipole_Debye 3.10986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.344

PM7_LUMO_Energy_ev -0.417

PM7_COSMO_Area_square_ang 421.92

PM7_COSMO_Volue_cubic_ang 522.91

PM7_Electron_Affinity_ev 0.417

PM7_Ionization_Energy_ev 9.344

PM7_Energy_Gap_ev 8.927

PM7_Global_Hardness_ev 4.4635

PM7_Global_Softness_ev 0.2240394309398454

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -1.115875

PM7_Electrophilicity_ev 2.668228996303349

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

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)/f/h26,28-29H

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:17,18,19,20,22,2,3,4,5,6,13,21,8,7,9,1,10,11,12,14,15,16,23,24,25,27,26,28,30,29/E:(1,2,3)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;-2.3853,-3.1228,0;

Duplicates DB12204_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12204_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12204_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12204_p0_t0.sdf

Formula	C₂₃H₂₇N₅O₂
MW	405.5
InChIKey	XUTLOCQNGLJNSA-MMZSQZHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	4.99628
PSA	110.4
MR	118.449
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.95269
PM7_Total_Energy_ev	-4710.29519
PM7_Electronic_Energy_ev	-41928.2182
PM7_Dipole_Debye	3.10986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.344
PM7_LUMO_Energy_ev	-0.417
PM7_COSMO_Area_square_ang	421.92
PM7_COSMO_Volue_cubic_ang	522.91
PM7_Electron_Affinity_ev	0.417
PM7_Ionization_Energy_ev	9.344
PM7_Energy_Gap_ev	8.927
PM7_Global_Hardness_ev	4.4635
PM7_Global_Softness_ev	0.2240394309398454
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-1.115875
PM7_Electrophilicity_ev	2.668228996303349
OPENEYE_Name	(~{E})-6-[3-[(~{Z})-[(~{tert}-butylamino)-(cyanoamino)methylene]amino]phenyl]-6-(3-pyridyl)hex-5-enoic acid
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)/f/h26,28-29H
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:17,18,19,20,22,2,3,4,5,6,13,21,8,7,9,1,10,11,12,14,15,16,23,24,25,27,26,28,30,29/E:(1,2,3)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;-2.3853,-3.1228,0;
Duplicates	DB12204_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12204_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12204_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12204_p0_t0.sdf