CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183390_s0_p0 (98205)

Formula C₁₉H₂₄N₄O

MW 324.42

InChIKey IUXIFAFKABZUNG-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.1752

PSA 48.47

MR 103.387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.32147

PM7_Total_Energy_ev -3697.26317

PM7_Electronic_Energy_ev -29970.6194

PM7_Dipole_Debye 3.61408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -0.137

PM7_COSMO_Area_square_ang 358.55

PM7_COSMO_Volue_cubic_ang 414.12

PM7_Electron_Affinity_ev 0.137

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 8.762

PM7_Global_Hardness_ev 4.381

PM7_Global_Softness_ev 0.22825838849577723

PM7_Chemical_Potential_ev -4.518

PM7_Electronigativity_ev 4.518

PM7_Back_Donation_Energy_ev -1.09525

PM7_Electrophilicity_ev 2.3296420908468387

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

SMILES c1ccc(cc1)CN2CCN(CC2)C(=O)C(C)Nc3ccccn3

Canonical_SMILES O=C([C@@H](Nc1ccccn1)C)N1CCN(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)/f/h21H

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)/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:48cCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.9168,9.4399,0;7.4168,8.5738,0;5.9168,9.4458,0;;-.8675,.4975,0;6.9116,7.7048,0;5.4116,8.5767,0;.8675,.4975,0;-.8675,1.5027,0;5.9065,7.7018,0;.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;5.4039,6.8373,0;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;7.1681,9.8722,0;7.9168,8.5731,0;5.6687,9.8799,0;0,-.5,0;-1.3001,.2469,0;7.1616,7.2718,0;4.9116,8.5797,0;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;5.8362,6.586,0;4.9716,7.0886,0;2.39,3.8732,0;2.8179,2.1219,0;

Duplicates ChEBI183390_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183390_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183390_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183390_s0_p0.sdf

Formula	C₁₉H₂₄N₄O
MW	324.42
InChIKey	IUXIFAFKABZUNG-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.1752
PSA	48.47
MR	103.387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.32147
PM7_Total_Energy_ev	-3697.26317
PM7_Electronic_Energy_ev	-29970.6194
PM7_Dipole_Debye	3.61408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-0.137
PM7_COSMO_Area_square_ang	358.55
PM7_COSMO_Volue_cubic_ang	414.12
PM7_Electron_Affinity_ev	0.137
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	8.762
PM7_Global_Hardness_ev	4.381
PM7_Global_Softness_ev	0.22825838849577723
PM7_Chemical_Potential_ev	-4.518
PM7_Electronigativity_ev	4.518
PM7_Back_Donation_Energy_ev	-1.09525
PM7_Electrophilicity_ev	2.3296420908468387
OPENEYE_Name	(2~{S})-1-(4-benzylpiperazin-1-yl)-2-(2-pyridylamino)propan-1-one
SMILES	c1ccc(cc1)CN2CCN(CC2)C(=O)C(C)Nc3ccccn3
Canonical_SMILES	O=C([C@@H](Nc1ccccn1)C)N1CCN(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)/f/h21H
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)/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:48cCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.9168,9.4399,0;7.4168,8.5738,0;5.9168,9.4458,0;;-.8675,.4975,0;6.9116,7.7048,0;5.4116,8.5767,0;.8675,.4975,0;-.8675,1.5027,0;5.9065,7.7018,0;.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;5.4039,6.8373,0;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;7.1681,9.8722,0;7.9168,8.5731,0;5.6687,9.8799,0;0,-.5,0;-1.3001,.2469,0;7.1616,7.2718,0;4.9116,8.5797,0;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;5.8362,6.586,0;4.9716,7.0886,0;2.39,3.8732,0;2.8179,2.1219,0;
Duplicates	ChEBI183390_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183390_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183390_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183390_s0_p0.sdf