CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192796_p7 (2535231)

Formula C₁₉H₂₄N₃O₂

MW 326.42

InChIKey YUDJFSRXZHYHCF-LNESKDOCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.6043

PSA 57.01

MR 101.319

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.49761

PM7_Total_Energy_ev -3798.36122

PM7_Electronic_Energy_ev -28957.16064

PM7_Dipole_Debye 8.20158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.765

PM7_LUMO_Energy_ev -4.255

PM7_COSMO_Area_square_ang 365.49

PM7_COSMO_Volue_cubic_ang 413.42

PM7_Electron_Affinity_ev 4.255

PM7_Ionization_Energy_ev 11.765

PM7_Energy_Gap_ev 7.51

PM7_Global_Hardness_ev 3.755

PM7_Global_Softness_ev 0.2663115845539281

PM7_Chemical_Potential_ev -8.01

PM7_Electronigativity_ev 8.01

PM7_Back_Donation_Energy_ev -0.93875

PM7_Electrophilicity_ev 8.543288948069241

OPENEYE_Name 4-[(4-benzylpiperazin-1-ium-1-yl)methyl]benzenecarbohydroxamic acid

SMILES c1ccc(cc1)CN2CC[NH+](CC2)Cc3ccc(cc3)C(=O)NO

Canonical_SMILES ONC(=O)c1ccc(cc1)C[NH+]1CCN(CC1)Cc1ccccc1

InChI 1/C19H23N3O2/c23-19(20-24)18-8-6-17(7-9-18)15-22-12-10-21(11-13-22)14-16-4-2-1-3-5-16/h1-9,24H,10-15H2,(H,20,23)/p+1/fC19H24N3O2/h20,22H/q+1

InChI_3D 1S/C19H23N3O2/c23-19(20-24)18-8-6-17(7-9-18)15-22-12-10-21(11-13-22)14-16-4-2-1-3-5-16/h1-9,24H,10-15H2,(H,20,23)/p+1

AuxInfo 1/1/N:1,2,3,6,7,8,9,4,5,14,15,16,17,18,19,11,12,10,13,22,20,21,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s14;s15;s11;s12;s14s15s18;s16s17s19;s13;d13;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s24;s21;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-1.2156,5.3318,0;-2.5425,4.214,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-.5679,4.563,0;-1.8949,3.4452,0;-2.1995,5.1534,0;.8674,-2.4976,0;-.9043,3.6158,0;-2.8438,5.9182,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-3.8283,5.7426,0;-2.5036,6.8585,0;-4.4725,6.5074,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-1.0461,5.8022,0;-3.0349,4.1269,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.076,4.6522,0;-2.0664,2.9755,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-3.9984,5.2725,0;-4.9648,6.4197,0;1.1895,1.895,0;

Duplicates CHEMBL5192796_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192796_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192796_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192796_p7.sdf

Formula	C₁₉H₂₄N₃O₂
MW	326.42
InChIKey	YUDJFSRXZHYHCF-LNESKDOCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.6043
PSA	57.01
MR	101.319
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.49761
PM7_Total_Energy_ev	-3798.36122
PM7_Electronic_Energy_ev	-28957.16064
PM7_Dipole_Debye	8.20158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.765
PM7_LUMO_Energy_ev	-4.255
PM7_COSMO_Area_square_ang	365.49
PM7_COSMO_Volue_cubic_ang	413.42
PM7_Electron_Affinity_ev	4.255
PM7_Ionization_Energy_ev	11.765
PM7_Energy_Gap_ev	7.51
PM7_Global_Hardness_ev	3.755
PM7_Global_Softness_ev	0.2663115845539281
PM7_Chemical_Potential_ev	-8.01
PM7_Electronigativity_ev	8.01
PM7_Back_Donation_Energy_ev	-0.93875
PM7_Electrophilicity_ev	8.543288948069241
OPENEYE_Name	4-[(4-benzylpiperazin-1-ium-1-yl)methyl]benzenecarbohydroxamic acid
SMILES	c1ccc(cc1)CN2CC[NH+](CC2)Cc3ccc(cc3)C(=O)NO
Canonical_SMILES	ONC(=O)c1ccc(cc1)C[NH+]1CCN(CC1)Cc1ccccc1
InChI	1/C19H23N3O2/c23-19(20-24)18-8-6-17(7-9-18)15-22-12-10-21(11-13-22)14-16-4-2-1-3-5-16/h1-9,24H,10-15H2,(H,20,23)/p+1/fC19H24N3O2/h20,22H/q+1
InChI_3D	1S/C19H23N3O2/c23-19(20-24)18-8-6-17(7-9-18)15-22-12-10-21(11-13-22)14-16-4-2-1-3-5-16/h1-9,24H,10-15H2,(H,20,23)/p+1
AuxInfo	1/1/N:1,2,3,6,7,8,9,4,5,14,15,16,17,18,19,11,12,10,13,22,20,21,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s14;s15;s11;s12;s14s15s18;s16s17s19;s13;d13;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s24;s21;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-1.2156,5.3318,0;-2.5425,4.214,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-.5679,4.563,0;-1.8949,3.4452,0;-2.1995,5.1534,0;.8674,-2.4976,0;-.9043,3.6158,0;-2.8438,5.9182,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-3.8283,5.7426,0;-2.5036,6.8585,0;-4.4725,6.5074,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-1.0461,5.8022,0;-3.0349,4.1269,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.076,4.6522,0;-2.0664,2.9755,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-3.9984,5.2725,0;-4.9648,6.4197,0;1.1895,1.895,0;
Duplicates	CHEMBL5192796_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192796_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192796_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192796_p7.sdf