CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183390_s0_p7 (98206)

Formula C₁₉H₂₅N₄O

MW 325.43

InChIKey IUXIFAFKABZUNG-DBJYADNTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.3894

PSA 49.67

MR 104.349

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.55065

PM7_Total_Energy_ev -3704.70046

PM7_Electronic_Energy_ev -31280.98155

PM7_Dipole_Debye 7.29661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.495

PM7_LUMO_Energy_ev -3.919

PM7_COSMO_Area_square_ang 343.66

PM7_COSMO_Volue_cubic_ang 421.34

PM7_Electron_Affinity_ev 3.919

PM7_Ionization_Energy_ev 11.495

PM7_Energy_Gap_ev 7.576

PM7_Global_Hardness_ev 3.788

PM7_Global_Softness_ev 0.26399155227032733

PM7_Chemical_Potential_ev -7.707

PM7_Electronigativity_ev 7.707

PM7_Back_Donation_Energy_ev -0.947

PM7_Electrophilicity_ev 7.8402651795142555

OPENEYE_Name (2~{S})-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-pyridylamino)propan-1-one

SMILES c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)C(C)Nc3ccccn3

Canonical_SMILES O=C([C@@H](Nc1ccccn1)C)N1CC[N@H+](CC1)Cc1ccccc1

InChI 1/C19H24N4O/c1-16(21-18-9-5-6-10-20-18)19(24)23-13-11-22(12-14-23)15-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,20,21)/p+1/fC19H25N4O/h21-22H/q+1

InChI_3D 1S/C19H24N4O/c1-16(21-18-9-5-6-10-20-18)19(24)23-13-11-22(12-14-23)15-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,20,21)/p+1/t16-/m0/s1

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,9,15,16,13,14,18,19,10,11,12,20,23,22,21,24/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;;s13;s14;;s10;s12s17;d9s11;s12s13s14;s15s16s18;s11s19;d12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s23;s22;/rC:4.0795,10.6617,0;5.0199,10.3214,0;3.3109,10.0219,0;;-.8675,.4975,0;5.1934,9.3313,0;3.4845,9.0317,0;.8675,.4975,0;-.8675,1.5027,0;4.4266,8.6814,0;.8675,1.5027,0;3.3886,3.3703,0;3.3913,5.1009,0;4.8911,4.2291,0;3.8964,5.9699,0;5.3962,5.0981,0;1.3886,3.3762,0;4.5992,7.6965,0;2.3886,3.3732,0;0,2.0104,0;3.8911,4.2348,0;4.9014,5.9727,0;2.3856,2.3732,0;3.886,2.5028,0;3.9932,11.1541,0;5.4028,10.6429,0;2.8415,10.194,0;0,-.5,0;-1.3001,.2469,0;5.6636,9.1612,0;3.1002,8.7119,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0079,4.78,0;3.0089,5.4231,0;5.3603,4.0563,0;4.8019,3.7371,0;3.4267,6.1414,0;3.9828,6.4624,0;5.7814,5.4168,0;5.7777,4.7748,0;1.3871,2.8762,0;1.39,3.8762,0;.8886,3.3776,0;5.0917,7.7828,0;4.1067,7.6101,0;2.39,3.8732,0;2.8179,2.1219,0;5.372,6.1414,0;

Duplicates ChEBI183390_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183390_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183390_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183390_s0_p7.sdf

Formula	C₁₉H₂₅N₄O
MW	325.43
InChIKey	IUXIFAFKABZUNG-DBJYADNTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.3894
PSA	49.67
MR	104.349
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.55065
PM7_Total_Energy_ev	-3704.70046
PM7_Electronic_Energy_ev	-31280.98155
PM7_Dipole_Debye	7.29661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.495
PM7_LUMO_Energy_ev	-3.919
PM7_COSMO_Area_square_ang	343.66
PM7_COSMO_Volue_cubic_ang	421.34
PM7_Electron_Affinity_ev	3.919
PM7_Ionization_Energy_ev	11.495
PM7_Energy_Gap_ev	7.576
PM7_Global_Hardness_ev	3.788
PM7_Global_Softness_ev	0.26399155227032733
PM7_Chemical_Potential_ev	-7.707
PM7_Electronigativity_ev	7.707
PM7_Back_Donation_Energy_ev	-0.947
PM7_Electrophilicity_ev	7.8402651795142555
OPENEYE_Name	(2~{S})-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-pyridylamino)propan-1-one
SMILES	c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)C(C)Nc3ccccn3
Canonical_SMILES	O=C([C@@H](Nc1ccccn1)C)N1CC[N@H+](CC1)Cc1ccccc1
InChI	1/C19H24N4O/c1-16(21-18-9-5-6-10-20-18)19(24)23-13-11-22(12-14-23)15-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,20,21)/p+1/fC19H25N4O/h21-22H/q+1
InChI_3D	1S/C19H24N4O/c1-16(21-18-9-5-6-10-20-18)19(24)23-13-11-22(12-14-23)15-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,20,21)/p+1/t16-/m0/s1
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,9,15,16,13,14,18,19,10,11,12,20,23,22,21,24/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;;s13;s14;;s10;s12s17;d9s11;s12s13s14;s15s16s18;s11s19;d12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s23;s22;/rC:4.0795,10.6617,0;5.0199,10.3214,0;3.3109,10.0219,0;;-.8675,.4975,0;5.1934,9.3313,0;3.4845,9.0317,0;.8675,.4975,0;-.8675,1.5027,0;4.4266,8.6814,0;.8675,1.5027,0;3.3886,3.3703,0;3.3913,5.1009,0;4.8911,4.2291,0;3.8964,5.9699,0;5.3962,5.0981,0;1.3886,3.3762,0;4.5992,7.6965,0;2.3886,3.3732,0;0,2.0104,0;3.8911,4.2348,0;4.9014,5.9727,0;2.3856,2.3732,0;3.886,2.5028,0;3.9932,11.1541,0;5.4028,10.6429,0;2.8415,10.194,0;0,-.5,0;-1.3001,.2469,0;5.6636,9.1612,0;3.1002,8.7119,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0079,4.78,0;3.0089,5.4231,0;5.3603,4.0563,0;4.8019,3.7371,0;3.4267,6.1414,0;3.9828,6.4624,0;5.7814,5.4168,0;5.7777,4.7748,0;1.3871,2.8762,0;1.39,3.8762,0;.8886,3.3776,0;5.0917,7.7828,0;4.1067,7.6101,0;2.39,3.8732,0;2.8179,2.1219,0;5.372,6.1414,0;
Duplicates	ChEBI183390_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183390_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183390_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183390_s0_p7.sdf