CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198614_p0 (2541538)

Formula C₂₅H₂₇N₃O₂

MW 401.51

InChIKey SXTFIMHINDWWNJ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 3.9795

PSA 55.81

MR 124.844

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.9121

PM7_Total_Energy_ev -4581.56173

PM7_Electronic_Energy_ev -40984.17272

PM7_Dipole_Debye 3.30181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev -0.358

PM7_COSMO_Area_square_ang 418.1

PM7_COSMO_Volue_cubic_ang 512.24

PM7_Electron_Affinity_ev 0.358

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 8.422

PM7_Global_Hardness_ev 4.211

PM7_Global_Softness_ev 0.23747328425552125

PM7_Chemical_Potential_ev -4.569

PM7_Electronigativity_ev 4.569

PM7_Back_Donation_Energy_ev -1.05275

PM7_Electrophilicity_ev 2.4787177630016624

OPENEYE_Name 2-[(4-benzhydrylpiperazin-1-yl)methyl]benzenecarbohydroxamic acid

SMILES c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)Cc4ccccc4C(=O)NO

Canonical_SMILES ONC(=O)c1ccccc1CN1CCN(CC1)C(c1ccccc1)c1ccccc1

InChI 1/C25H27N3O2/c29-25(26-30)23-14-8-7-13-22(23)19-27-15-17-28(18-16-27)24(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,24,30H,15-19H2,(H,26,29)/f/h26H

InChI_3D 1S/C25H27N3O2/c29-25(26-30)23-14-8-7-13-22(23)19-27-15-17-28(18-16-27)24(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,24,30H,15-19H2,(H,26,29)

AuxInfo 1/1/N:1,2,4,5,6,7,8,3,10,11,12,13,14,9,20,21,22,23,24,16,17,18,15,25,19,28,26,27,29,30/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(20,21)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s15;;;s20;s21;s18;s16s17;s20s21s24;s22s23s25;s19;d19;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s30;/rC:.8674,7.023,0;4.6278,3.2626,0;.8674,-4.508,0;1.7349,6.5255,0;-.0001,6.5255,0;4.1303,2.3951,0;4.1303,4.1301,0;-.0001,-4.0105,0;1.7349,-4.0105,0;1.7349,5.5203,0;-.0001,5.5203,0;3.1251,2.3951,0;3.1251,4.1301,0;-.0001,-3.0053,0;1.7349,-3.0053,0;.8674,5.0126,0;2.6174,3.2626,0;.8674,-2.4976,0;2.6024,-2.5079,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;3.4669,-3.0104,0;2.6053,-1.5079,0;4.3344,-2.513,0;.8674,7.523,0;5.1278,3.2626,0;.8674,-5.008,0;2.1676,6.7761,0;-.4327,6.7761,0;4.3809,1.9624,0;4.3809,4.5627,0;-.4328,-4.2611,0;2.1675,-4.2611,0;2.1686,5.2716,0;-.4338,5.2716,0;2.8764,1.9614,0;2.8764,4.5638,0;-.4338,-2.7566,0;-.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;.3674,3.2626,0;3.4655,-3.5104,0;4.7667,-2.7642,0;

Duplicates CHEMBL5198614_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198614_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198614_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198614_p0.sdf

Formula	C₂₅H₂₇N₃O₂
MW	401.51
InChIKey	SXTFIMHINDWWNJ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	3.9795
PSA	55.81
MR	124.844
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.9121
PM7_Total_Energy_ev	-4581.56173
PM7_Electronic_Energy_ev	-40984.17272
PM7_Dipole_Debye	3.30181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	-0.358
PM7_COSMO_Area_square_ang	418.1
PM7_COSMO_Volue_cubic_ang	512.24
PM7_Electron_Affinity_ev	0.358
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	8.422
PM7_Global_Hardness_ev	4.211
PM7_Global_Softness_ev	0.23747328425552125
PM7_Chemical_Potential_ev	-4.569
PM7_Electronigativity_ev	4.569
PM7_Back_Donation_Energy_ev	-1.05275
PM7_Electrophilicity_ev	2.4787177630016624
OPENEYE_Name	2-[(4-benzhydrylpiperazin-1-yl)methyl]benzenecarbohydroxamic acid
SMILES	c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)Cc4ccccc4C(=O)NO
Canonical_SMILES	ONC(=O)c1ccccc1CN1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI	1/C25H27N3O2/c29-25(26-30)23-14-8-7-13-22(23)19-27-15-17-28(18-16-27)24(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,24,30H,15-19H2,(H,26,29)/f/h26H
InChI_3D	1S/C25H27N3O2/c29-25(26-30)23-14-8-7-13-22(23)19-27-15-17-28(18-16-27)24(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,24,30H,15-19H2,(H,26,29)
AuxInfo	1/1/N:1,2,4,5,6,7,8,3,10,11,12,13,14,9,20,21,22,23,24,16,17,18,15,25,19,28,26,27,29,30/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(20,21)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s15;;;s20;s21;s18;s16s17;s20s21s24;s22s23s25;s19;d19;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s30;/rC:.8674,7.023,0;4.6278,3.2626,0;.8674,-4.508,0;1.7349,6.5255,0;-.0001,6.5255,0;4.1303,2.3951,0;4.1303,4.1301,0;-.0001,-4.0105,0;1.7349,-4.0105,0;1.7349,5.5203,0;-.0001,5.5203,0;3.1251,2.3951,0;3.1251,4.1301,0;-.0001,-3.0053,0;1.7349,-3.0053,0;.8674,5.0126,0;2.6174,3.2626,0;.8674,-2.4976,0;2.6024,-2.5079,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;3.4669,-3.0104,0;2.6053,-1.5079,0;4.3344,-2.513,0;.8674,7.523,0;5.1278,3.2626,0;.8674,-5.008,0;2.1676,6.7761,0;-.4327,6.7761,0;4.3809,1.9624,0;4.3809,4.5627,0;-.4328,-4.2611,0;2.1675,-4.2611,0;2.1686,5.2716,0;-.4338,5.2716,0;2.8764,1.9614,0;2.8764,4.5638,0;-.4338,-2.7566,0;-.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;.3674,3.2626,0;3.4655,-3.5104,0;4.7667,-2.7642,0;
Duplicates	CHEMBL5198614_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198614_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198614_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198614_p0.sdf