CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193136_p0 (2535599)

Formula C₂₇H₃₁N₃O₂

MW 429.56

InChIKey SFMNWYGDIXMZNK-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 3

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 4.58

logP 4.4121

PSA 55.81

MR 134.458

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.42548

PM7_Total_Energy_ev -4881.53169

PM7_Electronic_Energy_ev -42880.98235

PM7_Dipole_Debye 4.37966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev -0.518

PM7_COSMO_Area_square_ang 469.12

PM7_COSMO_Volue_cubic_ang 549.51

PM7_Electron_Affinity_ev 0.518

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -4.6715

PM7_Electronigativity_ev 4.6715

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 2.6270509510051765

OPENEYE_Name 4-[3-(4-benzhydrylpiperazin-1-yl)propyl]benzenecarbohydroxamic acid

SMILES c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCCc4ccc(cc4)C(=O)NO

Canonical_SMILES ONC(=O)c1ccc(cc1)CCCN1CCN(CC1)C(c1ccccc1)c1ccccc1

InChI 1/C27H31N3O2/c31-27(28-32)25-15-13-22(14-16-25)8-7-17-29-18-20-30(21-19-29)26(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-16,26,32H,7-8,17-21H2,(H,28,31)/f/h28H

InChI_3D 1S/C27H31N3O2/c31-27(28-32)25-15-13-22(14-16-25)8-7-17-29-18-20-30(21-19-29)26(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-16,26,32H,7-8,17-21H2,(H,28,31)

AuxInfo 1/1/N:1,2,3,4,5,6,25,24,9,10,11,12,13,14,7,8,26,20,21,22,23,16,17,18,15,27,19,30,28,29,31,32/E:(1,2)(3,4,5,6)(9,10,11,12)(13,14)(15,16)(18,19)(20,21)(23,24)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;s13d14;d9s10;d11s12;s15;;;s20;s21;s16;s24;s25;s17s18;s20s21s26;s22s23s27;s19;d19;s30;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;s25;s26;s26;s27;s30;s32;/rC:.8674,7.023,0;4.6278,3.2626,0;1.7349,6.5255,0;-.0001,6.5255,0;4.1303,2.3951,0;4.1303,4.1301,0;-.0001,-6.0105,0;1.7349,-6.0105,0;1.7349,5.5203,0;-.0001,5.5203,0;3.1251,2.3951,0;3.1251,4.1301,0;-.0001,-5.0053,0;1.7349,-5.0053,0;.8674,-6.508,0;.8674,-4.4976,0;.8674,5.0126,0;2.6174,3.2626,0;.8674,-7.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-3.4976,0;.8674,-2.4976,0;.8674,-1.4976,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-8.008,0;.0014,-8.008,0;1.7334,-9.008,0;.8674,7.523,0;5.1278,3.2626,0;2.1676,6.7761,0;-.4327,6.7761,0;4.3809,1.9624,0;4.3809,4.5627,0;-.4328,-6.2611,0;2.1675,-6.2611,0;2.1686,5.2716,0;-.4338,5.2716,0;2.8764,1.9614,0;2.8764,4.5638,0;-.4338,-4.7566,0;2.1686,-4.7566,0;-.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,-3.4976,0;1.3674,-3.4976,0;.3674,-2.4976,0;1.3674,-2.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,3.2626,0;2.1664,-7.758,0;2.1664,-9.258,0;

Duplicates CHEMBL5193136_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193136_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193136_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193136_p0.sdf

Formula	C₂₇H₃₁N₃O₂
MW	429.56
InChIKey	SFMNWYGDIXMZNK-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	3
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	4.58
logP	4.4121
PSA	55.81
MR	134.458
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.42548
PM7_Total_Energy_ev	-4881.53169
PM7_Electronic_Energy_ev	-42880.98235
PM7_Dipole_Debye	4.37966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	-0.518
PM7_COSMO_Area_square_ang	469.12
PM7_COSMO_Volue_cubic_ang	549.51
PM7_Electron_Affinity_ev	0.518
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-4.6715
PM7_Electronigativity_ev	4.6715
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	2.6270509510051765
OPENEYE_Name	4-[3-(4-benzhydrylpiperazin-1-yl)propyl]benzenecarbohydroxamic acid
SMILES	c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCCc4ccc(cc4)C(=O)NO
Canonical_SMILES	ONC(=O)c1ccc(cc1)CCCN1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI	1/C27H31N3O2/c31-27(28-32)25-15-13-22(14-16-25)8-7-17-29-18-20-30(21-19-29)26(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-16,26,32H,7-8,17-21H2,(H,28,31)/f/h28H
InChI_3D	1S/C27H31N3O2/c31-27(28-32)25-15-13-22(14-16-25)8-7-17-29-18-20-30(21-19-29)26(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-16,26,32H,7-8,17-21H2,(H,28,31)
AuxInfo	1/1/N:1,2,3,4,5,6,25,24,9,10,11,12,13,14,7,8,26,20,21,22,23,16,17,18,15,27,19,30,28,29,31,32/E:(1,2)(3,4,5,6)(9,10,11,12)(13,14)(15,16)(18,19)(20,21)(23,24)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;s13d14;d9s10;d11s12;s15;;;s20;s21;s16;s24;s25;s17s18;s20s21s26;s22s23s27;s19;d19;s30;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;s25;s26;s26;s27;s30;s32;/rC:.8674,7.023,0;4.6278,3.2626,0;1.7349,6.5255,0;-.0001,6.5255,0;4.1303,2.3951,0;4.1303,4.1301,0;-.0001,-6.0105,0;1.7349,-6.0105,0;1.7349,5.5203,0;-.0001,5.5203,0;3.1251,2.3951,0;3.1251,4.1301,0;-.0001,-5.0053,0;1.7349,-5.0053,0;.8674,-6.508,0;.8674,-4.4976,0;.8674,5.0126,0;2.6174,3.2626,0;.8674,-7.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-3.4976,0;.8674,-2.4976,0;.8674,-1.4976,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-8.008,0;.0014,-8.008,0;1.7334,-9.008,0;.8674,7.523,0;5.1278,3.2626,0;2.1676,6.7761,0;-.4327,6.7761,0;4.3809,1.9624,0;4.3809,4.5627,0;-.4328,-6.2611,0;2.1675,-6.2611,0;2.1686,5.2716,0;-.4338,5.2716,0;2.8764,1.9614,0;2.8764,4.5638,0;-.4338,-4.7566,0;2.1686,-4.7566,0;-.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,-3.4976,0;1.3674,-3.4976,0;.3674,-2.4976,0;1.3674,-2.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,3.2626,0;2.1664,-7.758,0;2.1664,-9.258,0;
Duplicates	CHEMBL5193136_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193136_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193136_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193136_p0.sdf