CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177760_p0 (94020)

Formula C₂₃H₂₇N₅O₂

MW 405.5

InChIKey XUTLOCQNGLJNSA-OWVQZIOCNA-N

Entry_Date 2023-11-01

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 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 4.86918

PSA 110.4

MR 119.429

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.96896

PM7_Total_Energy_ev -4710.09253

PM7_Electronic_Energy_ev -42521.78718

PM7_Dipole_Debye 4.16071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.912

PM7_LUMO_Energy_ev -0.417

PM7_COSMO_Area_square_ang 416.72

PM7_COSMO_Volue_cubic_ang 527.34

PM7_Electron_Affinity_ev 0.417

PM7_Ionization_Energy_ev 8.912

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -4.6645

PM7_Electronigativity_ev 4.6645

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 2.5612195703354916

OPENEYE_Name (~{E})-6-[3-[[(~{Z})-~{N}'-~{tert}-butyl-~{N}-cyano-carbamimidoyl]amino]phenyl]-6-(3-pyridyl)hex-5-enoic acid

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

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

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/h26-27,29H

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:17,18,19,20,22,2,3,4,5,6,13,21,8,7,9,1,10,11,12,14,15,16,23,24,25,27,28,26,29,30/E:(1,2,3)(29,30)/F:17,18,19,20,22,2,3,4,5,6,13,21,8,7,9,1,10,11,12,14,15,16,23,24,25,27,28,26,30,29/E:(1,2,3)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;;s3;;s4d7;s5d9;d6s7;;s10s11w13;;;;;;s13;s15;s20s21;s17s18s19;t1;d8s9;w16s23;s1s16;s12s16;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:-1.0942,-4.3874,0;3.2478,-2.8822,0;-.8675,.4975,0;3.2449,-1.8822,0;;2.3773,-3.3849,0;1.5098,-1.8823,0;-.8675,1.5027,0;.8675,1.5027,0;2.3803,-1.3797,0;.8675,.4975,0;1.5039,-2.8874,0;3.2485,.119,0;2.3818,-.3797,0;3.2543,4.119,0;.6378,-4.3874,0;1.5039,-6.8874,0;2.5039,-5.8874,0;.5039,-5.8874,0;3.25,1.119,0;3.2529,3.119,0;3.2514,2.119,0;1.5039,-5.8874,0;-1.9602,-3.8874,0;0,2.0104,0;1.5039,-4.8874,0;-.2282,-4.8874,0;.6378,-3.3874,0;4.1211,4.6178,0;2.389,4.6203,0;3.6812,-3.1316,0;-1.3001,.2469,0;3.6779,-1.6322,0;0,-.5,0;2.3788,-3.8848,0;1.0775,-1.631,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6812,-.1316,0;1.0039,-6.8874,0;2.0039,-6.8874,0;1.5039,-7.3874,0;2.5039,-6.3874,0;2.5039,-5.3874,0;3.0039,-5.8874,0;.5039,-6.3874,0;.5039,-5.3874,0;.0039,-5.8874,0;2.75,1.1198,0;3.75,1.1183,0;3.7529,3.1183,0;2.7529,3.1198,0;2.7514,2.1198,0;3.7514,2.1183,0;-.2282,-5.3874,0;.2048,-3.1374,0;2.3898,5.1203,0;

Duplicates ChEBI177760_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177760_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177760_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177760_p0.sdf

Formula	C₂₃H₂₇N₅O₂
MW	405.5
InChIKey	XUTLOCQNGLJNSA-OWVQZIOCNA-N
Entry_Date	2023-11-01
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	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	4.86918
PSA	110.4
MR	119.429
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.96896
PM7_Total_Energy_ev	-4710.09253
PM7_Electronic_Energy_ev	-42521.78718
PM7_Dipole_Debye	4.16071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.912
PM7_LUMO_Energy_ev	-0.417
PM7_COSMO_Area_square_ang	416.72
PM7_COSMO_Volue_cubic_ang	527.34
PM7_Electron_Affinity_ev	0.417
PM7_Ionization_Energy_ev	8.912
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-4.6645
PM7_Electronigativity_ev	4.6645
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	2.5612195703354916
OPENEYE_Name	(~{E})-6-[3-[[(~{Z})-~{N}'-~{tert}-butyl-~{N}-cyano-carbamimidoyl]amino]phenyl]-6-(3-pyridyl)hex-5-enoic acid
SMILES	C(#N)NC(=NC(C)(C)C)Nc1cccc(c1)C(=CCCCC(=O)O)c2cccnc2
Canonical_SMILES	N#CN/C(=NC(C)(C)C)/Nc1cccc(c1)/C(=CCCCC(=O)O)/c1cccnc1
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/h26-27,29H
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:17,18,19,20,22,2,3,4,5,6,13,21,8,7,9,1,10,11,12,14,15,16,23,24,25,27,28,26,29,30/E:(1,2,3)(29,30)/F:17,18,19,20,22,2,3,4,5,6,13,21,8,7,9,1,10,11,12,14,15,16,23,24,25,27,28,26,30,29/E:(1,2,3)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;;s3;;s4d7;s5d9;d6s7;;s10s11w13;;;;;;s13;s15;s20s21;s17s18s19;t1;d8s9;w16s23;s1s16;s12s16;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:-1.0942,-4.3874,0;3.2478,-2.8822,0;-.8675,.4975,0;3.2449,-1.8822,0;;2.3773,-3.3849,0;1.5098,-1.8823,0;-.8675,1.5027,0;.8675,1.5027,0;2.3803,-1.3797,0;.8675,.4975,0;1.5039,-2.8874,0;3.2485,.119,0;2.3818,-.3797,0;3.2543,4.119,0;.6378,-4.3874,0;1.5039,-6.8874,0;2.5039,-5.8874,0;.5039,-5.8874,0;3.25,1.119,0;3.2529,3.119,0;3.2514,2.119,0;1.5039,-5.8874,0;-1.9602,-3.8874,0;0,2.0104,0;1.5039,-4.8874,0;-.2282,-4.8874,0;.6378,-3.3874,0;4.1211,4.6178,0;2.389,4.6203,0;3.6812,-3.1316,0;-1.3001,.2469,0;3.6779,-1.6322,0;0,-.5,0;2.3788,-3.8848,0;1.0775,-1.631,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6812,-.1316,0;1.0039,-6.8874,0;2.0039,-6.8874,0;1.5039,-7.3874,0;2.5039,-6.3874,0;2.5039,-5.3874,0;3.0039,-5.8874,0;.5039,-6.3874,0;.5039,-5.3874,0;.0039,-5.8874,0;2.75,1.1198,0;3.75,1.1183,0;3.7529,3.1183,0;2.7529,3.1198,0;2.7514,2.1198,0;3.7514,2.1183,0;-.2282,-5.3874,0;.2048,-3.1374,0;2.3898,5.1203,0;
Duplicates	ChEBI177760_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177760_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177760_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177760_p0.sdf