CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105276_p0_t0 (5474)

Formula C₂₄H₂₈N₄O₄

MW 436.51

InChIKey DTEZOQWIQZKZAO-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 3.7491

PSA 102.31

MR 129.707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.30619

PM7_Total_Energy_ev -5249.50432

PM7_Electronic_Energy_ev -45876.6347

PM7_Dipole_Debye 5.9666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -1.626

PM7_COSMO_Area_square_ang 446.92

PM7_COSMO_Volue_cubic_ang 522.08

PM7_Electron_Affinity_ev 1.626

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 7.426

PM7_Global_Hardness_ev 3.713

PM7_Global_Softness_ev 0.26932399676811203

PM7_Chemical_Potential_ev -5.339

PM7_Electronigativity_ev 5.339

PM7_Back_Donation_Energy_ev -0.92825

PM7_Electrophilicity_ev 3.8385296256396444

OPENEYE_Name 6-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-8-nitro-3,4-dihydro-1~{H}-quinolin-2-one

SMILES c1ccc(cc1)CCN(C2CCN(CC2)C(=O)c3cc4c(c(c3)[N+](=O)[O-])NC(=O)CC4)C

Canonical_SMILES O=C1CCc2c(N1)c(cc(c2)C(=O)N1CCC(CC1)N(CCc1ccccc1)C)[N](=O)O

InChI 1/C24H28N4O4/c1-26(12-9-17-5-3-2-4-6-17)20-10-13-27(14-11-20)24(30)19-15-18-7-8-22(29)25-23(18)21(16-19)28(31)32/h2-6,15-16,20H,7-14H2,1H3,(H,25,29)/f/h25H

InChI_3D 1S/C24H29N4O4/c1-26(12-9-17-5-3-2-4-6-17)20-10-13-27(14-11-20)24(30)19-15-18-7-8-22(29)25-23(18)21(16-19)28(31)32/h2-6,15-16,20H,7-14H2,1H3,(H,25,29)(H,31,32)

AuxInfo 1/1/N:22,1,2,3,4,5,15,16,23,17,18,24,19,20,6,7,10,9,8,21,12,13,11,14,25,27,26,28,30,31,29,32/E:(3,4)(5,6)(10,11)(13,14)(31,32)/F:m/E:m/CRV:28.5/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;s6;d4s5;d9;d7s11;;s8;s9;s13s15;;;s17;s18;s17s18;;s10;s23;s11s13;s14s19s20;s21s22s24;s12;s28;d13;d14;d28;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:-2.0956,-9.9367,0;-2.741,-9.1728,0;-1.1104,-9.7654,0;-2.3977,-8.2281,0;-.767,-8.8207,0;.8707,-.4993,0;0,1.0089,0;;1.7371,0,0;-1.409,-8.0472,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;-1.5143,-.8772,0;2.6039,-.5053,0;3.4805,-.0073,0;-2.3781,-3.3914,0;-.6431,-3.3888,0;-2.3795,-2.3862,0;-.6445,-2.3836,0;-1.5098,-3.8876,0;.6004,-5.0535,0;-1.0674,-7.1074,0;-.7259,-6.1675,0;2.6125,1.5125,0;-1.5128,-1.8772,0;-.3843,-5.2276,0;.8707,2.5185,0;.0047,3.0185,0;4.3535,1.4968,0;-2.381,-.3785,0;1.7367,3.0185,0;-2.2664,-10.4067,0;-3.2333,-9.2606,0;-.7893,-10.1488,0;-2.7204,-7.8462,0;-.2744,-8.7351,0;.8712,-.9993,0;-.4338,1.2576,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-2.5475,-3.8618,0;-2.8707,-3.3058,0;-.1507,-3.3018,0;-.4723,-3.8588,0;-2.8717,-2.4747,0;-2.5531,-1.9173,0;-.4724,-1.9142,0;-.1522,-2.4707,0;-1.8303,-4.2714,0;.5134,-4.5611,0;.6875,-5.5459,0;1.0928,-4.9664,0;-1.5373,-6.9366,0;-.5975,-7.2781,0;-1.1958,-5.9967,0;-.2559,-6.3383,0;2.614,2.0125,0;

Duplicates CHEMBL105276_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105276_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105276_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105276_p0_t0.sdf

Formula	C₂₄H₂₈N₄O₄
MW	436.51
InChIKey	DTEZOQWIQZKZAO-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	3.7491
PSA	102.31
MR	129.707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.30619
PM7_Total_Energy_ev	-5249.50432
PM7_Electronic_Energy_ev	-45876.6347
PM7_Dipole_Debye	5.9666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-1.626
PM7_COSMO_Area_square_ang	446.92
PM7_COSMO_Volue_cubic_ang	522.08
PM7_Electron_Affinity_ev	1.626
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	7.426
PM7_Global_Hardness_ev	3.713
PM7_Global_Softness_ev	0.26932399676811203
PM7_Chemical_Potential_ev	-5.339
PM7_Electronigativity_ev	5.339
PM7_Back_Donation_Energy_ev	-0.92825
PM7_Electrophilicity_ev	3.8385296256396444
OPENEYE_Name	6-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-8-nitro-3,4-dihydro-1~{H}-quinolin-2-one
SMILES	c1ccc(cc1)CCN(C2CCN(CC2)C(=O)c3cc4c(c(c3)[N+](=O)[O-])NC(=O)CC4)C
Canonical_SMILES	O=C1CCc2c(N1)c(cc(c2)C(=O)N1CCC(CC1)N(CCc1ccccc1)C)[N](=O)O
InChI	1/C24H28N4O4/c1-26(12-9-17-5-3-2-4-6-17)20-10-13-27(14-11-20)24(30)19-15-18-7-8-22(29)25-23(18)21(16-19)28(31)32/h2-6,15-16,20H,7-14H2,1H3,(H,25,29)/f/h25H
InChI_3D	1S/C24H29N4O4/c1-26(12-9-17-5-3-2-4-6-17)20-10-13-27(14-11-20)24(30)19-15-18-7-8-22(29)25-23(18)21(16-19)28(31)32/h2-6,15-16,20H,7-14H2,1H3,(H,25,29)(H,31,32)
AuxInfo	1/1/N:22,1,2,3,4,5,15,16,23,17,18,24,19,20,6,7,10,9,8,21,12,13,11,14,25,27,26,28,30,31,29,32/E:(3,4)(5,6)(10,11)(13,14)(31,32)/F:m/E:m/CRV:28.5/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;s6;d4s5;d9;d7s11;;s8;s9;s13s15;;;s17;s18;s17s18;;s10;s23;s11s13;s14s19s20;s21s22s24;s12;s28;d13;d14;d28;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:-2.0956,-9.9367,0;-2.741,-9.1728,0;-1.1104,-9.7654,0;-2.3977,-8.2281,0;-.767,-8.8207,0;.8707,-.4993,0;0,1.0089,0;;1.7371,0,0;-1.409,-8.0472,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;-1.5143,-.8772,0;2.6039,-.5053,0;3.4805,-.0073,0;-2.3781,-3.3914,0;-.6431,-3.3888,0;-2.3795,-2.3862,0;-.6445,-2.3836,0;-1.5098,-3.8876,0;.6004,-5.0535,0;-1.0674,-7.1074,0;-.7259,-6.1675,0;2.6125,1.5125,0;-1.5128,-1.8772,0;-.3843,-5.2276,0;.8707,2.5185,0;.0047,3.0185,0;4.3535,1.4968,0;-2.381,-.3785,0;1.7367,3.0185,0;-2.2664,-10.4067,0;-3.2333,-9.2606,0;-.7893,-10.1488,0;-2.7204,-7.8462,0;-.2744,-8.7351,0;.8712,-.9993,0;-.4338,1.2576,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-2.5475,-3.8618,0;-2.8707,-3.3058,0;-.1507,-3.3018,0;-.4723,-3.8588,0;-2.8717,-2.4747,0;-2.5531,-1.9173,0;-.4724,-1.9142,0;-.1522,-2.4707,0;-1.8303,-4.2714,0;.5134,-4.5611,0;.6875,-5.5459,0;1.0928,-4.9664,0;-1.5373,-6.9366,0;-.5975,-7.2781,0;-1.1958,-5.9967,0;-.2559,-6.3383,0;2.614,2.0125,0;
Duplicates	CHEMBL105276_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105276_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105276_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105276_p0_t0.sdf