CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32000_m2_p7 (9966)

Formula C₁₉H₂₅N₄O₃

MW 357.43

InChIKey XMDYZASWLGWIPL-QPBHBEDONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 2.1575

PSA 98.75

MR 101.886

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.07725

PM7_Total_Energy_ev -4292.81285

PM7_Electronic_Energy_ev -37717.02671

PM7_Dipole_Debye 5.14825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.382

PM7_LUMO_Energy_ev -3.698

PM7_COSMO_Area_square_ang 335.97

PM7_COSMO_Volue_cubic_ang 440.73

PM7_Electron_Affinity_ev 3.698

PM7_Ionization_Energy_ev 10.382

PM7_Energy_Gap_ev 6.684

PM7_Global_Hardness_ev 3.342

PM7_Global_Softness_ev 0.2992220227408737

PM7_Chemical_Potential_ev -7.04

PM7_Electronigativity_ev 7.04

PM7_Back_Donation_Energy_ev -0.8355

PM7_Electrophilicity_ev 7.4149611011370435

OPENEYE_Name 3-amino-4-[[(~{Z})-4-[[4-(piperidin-1-ium-1-ylmethyl)-2-pyridyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione

SMILES c1cnc(cc1C[NH+]2CCCCC2)OCC=CCNc3c(c(=O)c3=O)N

Canonical_SMILES O=C1C(=C(C1=O)NC/C=CCOc1nccc(c1)C[NH+]1CCCCC1)N

InChI 1/C19H24N4O3/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23/h2,5-6,8,12,22H,1,3-4,7,9-11,13,20H2/p+1/fC19H25N4O3/h23H/q+1

InChI_3D 1S/C19H24N4O3/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23/h2,5-6,8,12,22H,1,3-4,7,9-11,13,20H2/p+1/b5-2-

AuxInfo 1/1/N:12,10,13,14,11,1,18,3,15,16,19,2,17,4,5,6,7,8,9,22,20,23,21,24,25,26/E:(3,4)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;d6;s6;s7s8;;w10;;s12;s12;s13;s14;s4;s10;s11;s3d5;s15s16s17;s6;s7s18;d8;d9;s5s19;s1;s2;s3;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;s23;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;5.4667,4.9551,0;5.205,3.9899,0;6.4318,4.6934,0;6.1701,3.7282,0;2.6084,4.4976,0;1.7409,4.0001,0;-1.2953,-4.2875,0;-1.6382,-3.3481,0;-.3113,-4.466,0;-.9906,-2.5794,0;.3363,-3.6972,0;0,-1,0;3.4729,3.995,0;1.7379,3.0001,0;0,2.0104,0;0,-2.75,0;4.9692,5.8226,0;4.3375,3.4925,0;7.2993,5.1908,0;6.6676,2.8607,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.6099,4.9976,0;1.3086,4.2514,0;-1.2968,-4.7875,0;-1.7878,-4.3738,0;-2.0712,-3.5981,0;-1.9592,-2.9648,0;.121,-4.7172,0;-.4841,-4.9351,0;-1.4236,-2.3294,0;-.8205,-2.1092,0;.7708,-3.4498,0;.6562,-4.0815,0;.5,-1,0;-.5,-1,0;3.2217,3.5628,0;3.7242,4.4273,0;2.2379,2.9987,0;1.2379,3.0016,0;5.2205,6.2548,0;4.4692,5.824,0;4.336,2.9925,0;.4927,-2.6651,0;

Duplicates ChEBI32000_m2_p7;ChEBI145662_p7;ChEBI145665

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32000_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32000_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32000_m2_p7.sdf

Formula	C₁₉H₂₅N₄O₃
MW	357.43
InChIKey	XMDYZASWLGWIPL-QPBHBEDONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	2.1575
PSA	98.75
MR	101.886
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.07725
PM7_Total_Energy_ev	-4292.81285
PM7_Electronic_Energy_ev	-37717.02671
PM7_Dipole_Debye	5.14825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.382
PM7_LUMO_Energy_ev	-3.698
PM7_COSMO_Area_square_ang	335.97
PM7_COSMO_Volue_cubic_ang	440.73
PM7_Electron_Affinity_ev	3.698
PM7_Ionization_Energy_ev	10.382
PM7_Energy_Gap_ev	6.684
PM7_Global_Hardness_ev	3.342
PM7_Global_Softness_ev	0.2992220227408737
PM7_Chemical_Potential_ev	-7.04
PM7_Electronigativity_ev	7.04
PM7_Back_Donation_Energy_ev	-0.8355
PM7_Electrophilicity_ev	7.4149611011370435
OPENEYE_Name	3-amino-4-[[(~{Z})-4-[[4-(piperidin-1-ium-1-ylmethyl)-2-pyridyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione
SMILES	c1cnc(cc1C[NH+]2CCCCC2)OCC=CCNc3c(c(=O)c3=O)N
Canonical_SMILES	O=C1C(=C(C1=O)NC/C=CCOc1nccc(c1)C[NH+]1CCCCC1)N
InChI	1/C19H24N4O3/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23/h2,5-6,8,12,22H,1,3-4,7,9-11,13,20H2/p+1/fC19H25N4O3/h23H/q+1
InChI_3D	1S/C19H24N4O3/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23/h2,5-6,8,12,22H,1,3-4,7,9-11,13,20H2/p+1/b5-2-
AuxInfo	1/1/N:12,10,13,14,11,1,18,3,15,16,19,2,17,4,5,6,7,8,9,22,20,23,21,24,25,26/E:(3,4)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;d6;s6;s7s8;;w10;;s12;s12;s13;s14;s4;s10;s11;s3d5;s15s16s17;s6;s7s18;d8;d9;s5s19;s1;s2;s3;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;s23;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;5.4667,4.9551,0;5.205,3.9899,0;6.4318,4.6934,0;6.1701,3.7282,0;2.6084,4.4976,0;1.7409,4.0001,0;-1.2953,-4.2875,0;-1.6382,-3.3481,0;-.3113,-4.466,0;-.9906,-2.5794,0;.3363,-3.6972,0;0,-1,0;3.4729,3.995,0;1.7379,3.0001,0;0,2.0104,0;0,-2.75,0;4.9692,5.8226,0;4.3375,3.4925,0;7.2993,5.1908,0;6.6676,2.8607,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.6099,4.9976,0;1.3086,4.2514,0;-1.2968,-4.7875,0;-1.7878,-4.3738,0;-2.0712,-3.5981,0;-1.9592,-2.9648,0;.121,-4.7172,0;-.4841,-4.9351,0;-1.4236,-2.3294,0;-.8205,-2.1092,0;.7708,-3.4498,0;.6562,-4.0815,0;.5,-1,0;-.5,-1,0;3.2217,3.5628,0;3.7242,4.4273,0;2.2379,2.9987,0;1.2379,3.0016,0;5.2205,6.2548,0;4.4692,5.824,0;4.336,2.9925,0;.4927,-2.6651,0;
Duplicates	ChEBI32000_m2_p7;ChEBI145662_p7;ChEBI145665
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32000_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32000_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32000_m2_p7.sdf