CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105276_p0_t1 (5475)

Formula C₂₄H₂₉N₄O₄

MW 437.52

InChIKey DTEZOQWIQZKZAO-QDOLBCRZNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 2.4406

PSA 99.67

MR 132.545

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.59099

PM7_Total_Energy_ev -5256.49387

PM7_Electronic_Energy_ev -46439.77245

PM7_Dipole_Debye 22.8642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.612

PM7_LUMO_Energy_ev -3.963

PM7_COSMO_Area_square_ang 450.88

PM7_COSMO_Volue_cubic_ang 528.32

PM7_Electron_Affinity_ev 3.963

PM7_Ionization_Energy_ev 11.612

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -7.7875

PM7_Electronigativity_ev 7.7875

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 7.9285078114786245

OPENEYE_Name (~{S})-methyl-[1-(8-nitro-2-oxo-3,4-dihydro-1~{H}-quinoline-6-carbonyl)-4-piperidyl]-(2-phenylethyl)ammonium

SMILES c1ccc(cc1)CC[NH+](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@H+](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)/p+1/fC24H29N4O4/h25-26H/q+1

InChI_3D 1S/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)/p+1

AuxInfo 1/1/N:22,1,2,3,4,5,15,16,23,17,18,24,19,20,6,7,10,9,8,21,12,13,11,14,25,28,26,27,29,30,31,32/E:(3,4)(5,6)(10,11)(13,14)(31,32)/F:m/E:m/CRV:28.5/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;s6;d4s5;d9;d7s11;;s8;s9;s13s15;;;s17;s18;s17s18;;s10;s23;s11s13;s14s19s20;s12;s21s22s24;d13;d14;d27;d27;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;s28;/rC:2.8382,-9.0642,0;1.854,-9.2412,0;3.1825,-8.1253,0;1.2075,-8.4715,0;2.536,-7.3556,0;.8707,-.4993,0;0,1.0089,0;;1.7371,0,0;1.5452,-7.5248,0;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;-1.15,-5.8708,0;.902,-6.7591,0;.2589,-5.9934,0;2.6125,1.5125,0;-1.5128,-1.8772,0;.8707,2.5185,0;-.3843,-5.2276,0;4.3535,1.4968,0;-2.381,-.3785,0;.0047,3.0185,0;1.7367,3.0185,0;3.1598,-9.4471,0;1.6839,-9.7114,0;3.675,-8.039,0;.7154,-8.56,0;2.7082,-6.8862,0;.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;-.8284,-6.2537,0;-1.4716,-5.4879,0;-1.5329,-6.1924,0;.5192,-7.0807,0;1.2849,-6.4375,0;-.124,-6.3149,0;.6417,-5.6718,0;2.614,2.0125,0;-.0014,-4.9061,0;

Duplicates CHEMBL105276_p0_t1;CHEMBL105276_p7_t0;CHEMBL105276_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105276_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105276_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105276_p0_t1.sdf

Formula	C₂₄H₂₉N₄O₄
MW	437.52
InChIKey	DTEZOQWIQZKZAO-QDOLBCRZNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	2.4406
PSA	99.67
MR	132.545
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.59099
PM7_Total_Energy_ev	-5256.49387
PM7_Electronic_Energy_ev	-46439.77245
PM7_Dipole_Debye	22.8642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.612
PM7_LUMO_Energy_ev	-3.963
PM7_COSMO_Area_square_ang	450.88
PM7_COSMO_Volue_cubic_ang	528.32
PM7_Electron_Affinity_ev	3.963
PM7_Ionization_Energy_ev	11.612
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-7.7875
PM7_Electronigativity_ev	7.7875
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	7.9285078114786245
OPENEYE_Name	(~{S})-methyl-[1-(8-nitro-2-oxo-3,4-dihydro-1~{H}-quinoline-6-carbonyl)-4-piperidyl]-(2-phenylethyl)ammonium
SMILES	c1ccc(cc1)CC[NH+](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@H+](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)/p+1/fC24H29N4O4/h25-26H/q+1
InChI_3D	1S/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)/p+1
AuxInfo	1/1/N:22,1,2,3,4,5,15,16,23,17,18,24,19,20,6,7,10,9,8,21,12,13,11,14,25,28,26,27,29,30,31,32/E:(3,4)(5,6)(10,11)(13,14)(31,32)/F:m/E:m/CRV:28.5/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;s6;d4s5;d9;d7s11;;s8;s9;s13s15;;;s17;s18;s17s18;;s10;s23;s11s13;s14s19s20;s12;s21s22s24;d13;d14;d27;d27;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;s28;/rC:2.8382,-9.0642,0;1.854,-9.2412,0;3.1825,-8.1253,0;1.2075,-8.4715,0;2.536,-7.3556,0;.8707,-.4993,0;0,1.0089,0;;1.7371,0,0;1.5452,-7.5248,0;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;-1.15,-5.8708,0;.902,-6.7591,0;.2589,-5.9934,0;2.6125,1.5125,0;-1.5128,-1.8772,0;.8707,2.5185,0;-.3843,-5.2276,0;4.3535,1.4968,0;-2.381,-.3785,0;.0047,3.0185,0;1.7367,3.0185,0;3.1598,-9.4471,0;1.6839,-9.7114,0;3.675,-8.039,0;.7154,-8.56,0;2.7082,-6.8862,0;.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;-.8284,-6.2537,0;-1.4716,-5.4879,0;-1.5329,-6.1924,0;.5192,-7.0807,0;1.2849,-6.4375,0;-.124,-6.3149,0;.6417,-5.6718,0;2.614,2.0125,0;-.0014,-4.9061,0;
Duplicates	CHEMBL105276_p0_t1;CHEMBL105276_p7_t0;CHEMBL105276_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105276_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105276_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105276_p0_t1.sdf