CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107476_s0_p0 (7979)

Formula C₂₅H₃₂N₄O₃

MW 436.55

InChIKey OHWMOKHJOBUTEB-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.7396

PSA 104.53

MR 128.357

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.25175

PM7_Total_Energy_ev -5134.46267

PM7_Electronic_Energy_ev -47883.63908

PM7_Dipole_Debye 3.31088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.17

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 441.13

PM7_COSMO_Volue_cubic_ang 553.77

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 9.17

PM7_Energy_Gap_ev 8.568

PM7_Global_Hardness_ev 4.284

PM7_Global_Softness_ev 0.2334267040149393

PM7_Chemical_Potential_ev -4.886

PM7_Electronigativity_ev 4.886

PM7_Back_Donation_Energy_ev -1.071

PM7_Electrophilicity_ev 2.786297385620915

OPENEYE_Name ~{N}-[(3~{S})-1-[2-(4-aminobutylamino)-2-oxo-ethyl]-2-oxo-azepan-3-yl]-4-phenyl-benzamide

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)NCCCCN

Canonical_SMILES NCCCCNC(=O)CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1

InChI 1/C25H32N4O3/c26-15-5-6-16-27-23(30)18-29-17-7-4-10-22(25(29)32)28-24(31)21-13-11-20(12-14-21)19-8-2-1-3-9-19/h1-3,8-9,11-14,22H,4-7,10,15-18,26H2,(H,27,30)(H,28,31)/f/h27-28H

InChI_3D 1S/C25H32N4O3/c26-15-5-6-16-27-23(30)18-29-17-7-4-10-22(25(29)32)28-24(31)21-13-11-20(12-14-21)19-8-2-1-3-9-19/h1-3,8-9,11-14,22H,4-7,10,15-18,26H2,(H,27,30)(H,28,31)/t22-/m0/s1

AuxInfo 1/1/N:1,2,3,16,22,23,17,4,5,18,6,7,8,9,24,25,19,21,10,11,12,20,15,14,13,27,29,28,26,32,31,30/E:(2,3)(8,9)(11,12)(13,14)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12;;;s16;s16;s17;s13s18;s15;;s22;s22;s23;s13s19s21;s24;s14s20;s15s25;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;s29;/rC:-7.5193,-5.0666,0;-6.5325,-5.2286,0;-7.8779,-4.1331,0;-5.8978,-4.4491,0;-7.2432,-3.3536,0;-4.6317,-2.8942,0;-5.9771,-1.7987,0;-3.997,-2.1147,0;-5.3424,-1.0192,0;-6.25,-3.5077,0;-5.6185,-2.7322,0;-4.3491,-1.1733,0;-1.3907,1.7794,0;-3.7177,-.3978,0;-.4606,4.2011,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-.4723,3.2011,0;-1.2855,7.711,0;-1.2973,6.711,0;-1.2738,8.7109,0;-1.309,5.7111,0;-.484,2.2012,0;-1.2621,9.7108,0;-2.7305,-.5569,0;-1.3207,4.7112,0;-2.1649,2.4123,0;-4.0736,.5367,0;.4112,4.6909,0;-7.8351,-5.4544,0;-6.3553,-5.6961,0;-8.3717,-4.0543,0;-5.4044,-4.5301,0;-7.4225,-2.8869,0;-4.4545,-3.3617,0;-6.4709,-1.7199,0;-3.5036,-2.1957,0;-5.5217,-.5525,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;.0277,3.1953,0;-.9723,3.207,0;-1.7855,7.7168,0;-.7856,7.7051,0;-.7973,6.7052,0;-1.7972,6.7169,0;-1.7738,8.7168,0;-.7739,8.705,0;-.809,5.7052,0;-1.8089,5.717,0;-1.6922,9.9659,0;-.8262,9.9557,0;-2.5525,-1.0242,0;-1.7566,4.4663,0;

Duplicates CHEMBL107476_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107476_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107476_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107476_s0_p0.sdf

Formula	C₂₅H₃₂N₄O₃
MW	436.55
InChIKey	OHWMOKHJOBUTEB-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.7396
PSA	104.53
MR	128.357
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.25175
PM7_Total_Energy_ev	-5134.46267
PM7_Electronic_Energy_ev	-47883.63908
PM7_Dipole_Debye	3.31088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.17
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	441.13
PM7_COSMO_Volue_cubic_ang	553.77
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	9.17
PM7_Energy_Gap_ev	8.568
PM7_Global_Hardness_ev	4.284
PM7_Global_Softness_ev	0.2334267040149393
PM7_Chemical_Potential_ev	-4.886
PM7_Electronigativity_ev	4.886
PM7_Back_Donation_Energy_ev	-1.071
PM7_Electrophilicity_ev	2.786297385620915
OPENEYE_Name	~{N}-[(3~{S})-1-[2-(4-aminobutylamino)-2-oxo-ethyl]-2-oxo-azepan-3-yl]-4-phenyl-benzamide
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)NCCCCN
Canonical_SMILES	NCCCCNC(=O)CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1
InChI	1/C25H32N4O3/c26-15-5-6-16-27-23(30)18-29-17-7-4-10-22(25(29)32)28-24(31)21-13-11-20(12-14-21)19-8-2-1-3-9-19/h1-3,8-9,11-14,22H,4-7,10,15-18,26H2,(H,27,30)(H,28,31)/f/h27-28H
InChI_3D	1S/C25H32N4O3/c26-15-5-6-16-27-23(30)18-29-17-7-4-10-22(25(29)32)28-24(31)21-13-11-20(12-14-21)19-8-2-1-3-9-19/h1-3,8-9,11-14,22H,4-7,10,15-18,26H2,(H,27,30)(H,28,31)/t22-/m0/s1
AuxInfo	1/1/N:1,2,3,16,22,23,17,4,5,18,6,7,8,9,24,25,19,21,10,11,12,20,15,14,13,27,29,28,26,32,31,30/E:(2,3)(8,9)(11,12)(13,14)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12;;;s16;s16;s17;s13s18;s15;;s22;s22;s23;s13s19s21;s24;s14s20;s15s25;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;s29;/rC:-7.5193,-5.0666,0;-6.5325,-5.2286,0;-7.8779,-4.1331,0;-5.8978,-4.4491,0;-7.2432,-3.3536,0;-4.6317,-2.8942,0;-5.9771,-1.7987,0;-3.997,-2.1147,0;-5.3424,-1.0192,0;-6.25,-3.5077,0;-5.6185,-2.7322,0;-4.3491,-1.1733,0;-1.3907,1.7794,0;-3.7177,-.3978,0;-.4606,4.2011,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-.4723,3.2011,0;-1.2855,7.711,0;-1.2973,6.711,0;-1.2738,8.7109,0;-1.309,5.7111,0;-.484,2.2012,0;-1.2621,9.7108,0;-2.7305,-.5569,0;-1.3207,4.7112,0;-2.1649,2.4123,0;-4.0736,.5367,0;.4112,4.6909,0;-7.8351,-5.4544,0;-6.3553,-5.6961,0;-8.3717,-4.0543,0;-5.4044,-4.5301,0;-7.4225,-2.8869,0;-4.4545,-3.3617,0;-6.4709,-1.7199,0;-3.5036,-2.1957,0;-5.5217,-.5525,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;.0277,3.1953,0;-.9723,3.207,0;-1.7855,7.7168,0;-.7856,7.7051,0;-.7973,6.7052,0;-1.7972,6.7169,0;-1.7738,8.7168,0;-.7739,8.705,0;-.809,5.7052,0;-1.8089,5.717,0;-1.6922,9.9659,0;-.8262,9.9557,0;-2.5525,-1.0242,0;-1.7566,4.4663,0;
Duplicates	CHEMBL107476_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107476_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107476_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107476_s0_p0.sdf