CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198614_p7 (2541539)

Formula C₂₅H₂₈N₃O₂

MW 402.52

InChIKey SXTFIMHINDWWNJ-UADOMJOSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

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 4

logP 4.1937

PSA 57.01

MR 125.806

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.66102

PM7_Total_Energy_ev -4589.15457

PM7_Electronic_Energy_ev -41799.49438

PM7_Dipole_Debye 6.77643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.616

PM7_LUMO_Energy_ev -3.64

PM7_COSMO_Area_square_ang 417.53

PM7_COSMO_Volue_cubic_ang 515.37

PM7_Electron_Affinity_ev 3.64

PM7_Ionization_Energy_ev 11.616

PM7_Energy_Gap_ev 7.976

PM7_Global_Hardness_ev 3.988

PM7_Global_Softness_ev 0.25075225677031093

PM7_Chemical_Potential_ev -7.628

PM7_Electronigativity_ev 7.628

PM7_Back_Donation_Energy_ev -0.997

PM7_Electrophilicity_ev 7.295183550651956

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

SMILES c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)Cc4ccccc4C(=O)NO

Canonical_SMILES ONC(=O)c1ccccc1CN1CC[NH+](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)/p+1/fC25H28N3O2/h26,28H/q+1

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)/p+1

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:58nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-2.6827,5.727,0;2.6159,5.2737,0;.8674,-4.508,0;-1.6988,5.9054,0;-3.0257,4.7876,0;2.7943,4.2897,0;1.6765,5.6166,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-1.0511,5.1366,0;-2.3781,4.0188,0;2.0255,3.6421,0;.9077,4.969,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-1.3875,4.1894,0;1.0784,3.9785,0;.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;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;3.4669,-3.0104,0;2.6053,-1.5079,0;4.3344,-2.513,0;-3.0049,6.1094,0;2.9983,5.5958,0;.8674,-5.008,0;-1.5293,6.3758,0;-3.5181,4.7005,0;3.2647,4.1203,0;1.5895,6.109,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.5592,5.2258,0;-2.5496,3.5491,0;2.1148,3.1501,0;.4381,5.1405,0;-.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;-.6425,2.5289,0;3.4655,-3.5104,0;4.7667,-2.7642,0;1.1895,1.895,0;

Duplicates CHEMBL5198614_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198614_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198614_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198614_p7.sdf

Formula	C₂₅H₂₈N₃O₂
MW	402.52
InChIKey	SXTFIMHINDWWNJ-UADOMJOSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
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	4
logP	4.1937
PSA	57.01
MR	125.806
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.66102
PM7_Total_Energy_ev	-4589.15457
PM7_Electronic_Energy_ev	-41799.49438
PM7_Dipole_Debye	6.77643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.616
PM7_LUMO_Energy_ev	-3.64
PM7_COSMO_Area_square_ang	417.53
PM7_COSMO_Volue_cubic_ang	515.37
PM7_Electron_Affinity_ev	3.64
PM7_Ionization_Energy_ev	11.616
PM7_Energy_Gap_ev	7.976
PM7_Global_Hardness_ev	3.988
PM7_Global_Softness_ev	0.25075225677031093
PM7_Chemical_Potential_ev	-7.628
PM7_Electronigativity_ev	7.628
PM7_Back_Donation_Energy_ev	-0.997
PM7_Electrophilicity_ev	7.295183550651956
OPENEYE_Name	2-[(4-benzhydrylpiperazin-4-ium-1-yl)methyl]benzenecarbohydroxamic acid
SMILES	c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)Cc4ccccc4C(=O)NO
Canonical_SMILES	ONC(=O)c1ccccc1CN1CC[NH+](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)/p+1/fC25H28N3O2/h26,28H/q+1
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)/p+1
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:58nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-2.6827,5.727,0;2.6159,5.2737,0;.8674,-4.508,0;-1.6988,5.9054,0;-3.0257,4.7876,0;2.7943,4.2897,0;1.6765,5.6166,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-1.0511,5.1366,0;-2.3781,4.0188,0;2.0255,3.6421,0;.9077,4.969,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-1.3875,4.1894,0;1.0784,3.9785,0;.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;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;3.4669,-3.0104,0;2.6053,-1.5079,0;4.3344,-2.513,0;-3.0049,6.1094,0;2.9983,5.5958,0;.8674,-5.008,0;-1.5293,6.3758,0;-3.5181,4.7005,0;3.2647,4.1203,0;1.5895,6.109,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.5592,5.2258,0;-2.5496,3.5491,0;2.1148,3.1501,0;.4381,5.1405,0;-.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;-.6425,2.5289,0;3.4655,-3.5104,0;4.7667,-2.7642,0;1.1895,1.895,0;
Duplicates	CHEMBL5198614_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198614_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198614_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198614_p7.sdf