CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100532_t0 (549)

Formula C₂₇H₂₀N₄O₆

MW 496.48

InChIKey ZLZPFERUQSIBSI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 4.153

PSA 143.44

MR 136.252

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.18105

PM7_Total_Energy_ev -6098.09164

PM7_Electronic_Energy_ev -53290.30732

PM7_Dipole_Debye 8.19415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.317

PM7_LUMO_Energy_ev -2.296

PM7_COSMO_Area_square_ang 469.04

PM7_COSMO_Volue_cubic_ang 541.72

PM7_Electron_Affinity_ev 2.296

PM7_Ionization_Energy_ev 9.317

PM7_Energy_Gap_ev 7.021

PM7_Global_Hardness_ev 3.5105

PM7_Global_Softness_ev 0.2848597065945022

PM7_Chemical_Potential_ev -5.8065

PM7_Electronigativity_ev 5.8065

PM7_Back_Donation_Energy_ev -0.877625

PM7_Electrophilicity_ev 4.802085493519441

OPENEYE_Name (19~{S})-19-ethyl-19-hydroxy-10-[(~{E})-(4-nitrophenyl)iminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

SMILES c1ccc2c(c1)c(c3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O)C=Nc6ccc(cc6)[N+](=O)[O-]

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)/C=N/c1ccc(cc1)[N](=O)O

InChI 1/C27H20N4O6/c1-2-27(34)21-11-23-24-19(13-30(23)25(32)20(21)14-37-26(27)33)18(17-5-3-4-6-22(17)29-24)12-28-15-7-9-16(10-8-15)31(35)36/h3-12,34H,2,13-14H2,1H3

InChI_3D 1S/C27H21N4O6/c1-2-27(34)21-11-23-24-19(13-30(23)25(32)20(21)14-37-26(27)33)18(17-5-3-4-6-22(17)29-24)12-28-15-7-9-16(10-8-15)31(35)36/h3-12,34H,2,13-14H2,1H3,(H,35,36)/b28-12+/t27-/m0/s1

AuxInfo 1/0/N:26,27,1,2,3,4,5,6,7,8,16,22,23,24,13,14,9,10,11,19,18,12,17,15,20,21,25,29,28,30,31,33,34,37,32,35,36/E:(7,8)(9,10)(35,36)/CRV:31.5/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s9;d10;d4s9;s5d6;s7d8;s11;;s15d16;s16;d18;s19;;s10;s11;s19;s18s21;;s25s26;s12d15;s13w22;s17s20s23;s14;s31;d20;d21;d31;s21s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s37;/rC:;-.0014,-1.009,0;.8682,.5035,0;.8704,-1.5127,0;.8578,3.4978,0;2.5928,3.5071,0;.8524,4.503,0;2.5874,4.5123,0;1.7408,.0045,0;2.6073,.5096,0;3.4805,.013,0;1.7418,-1.004,0;1.728,3.0049,0;1.7172,5.0153,0;3.4827,-.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;2.602,1.5096,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;8.9683,-2.8159,0;2.6142,-1.5052,0;1.7333,2.005,0;5.222,.0166,0;1.7119,6.0153,0;.8432,6.5107,0;6.0805,1.5202,0;9.576,-1.466,0;2.5752,6.5199,0;8.6966,.0402,0;7.1974,-2.2516,0;-.4331,.2499,0;-.4346,-1.2586,0;.8667,1.0035,0;.8715,-2.0127,0;.4265,3.2449,0;3.0268,3.2587,0;.4174,4.7494,0;3.0198,4.7633,0;6.0942,-1.9884,0;3.0336,1.7619,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;9.3494,-2.4923,0;8.5871,-3.1395,0;7.3711,-2.7204,0;

Duplicates CHEMBL100532_t0;CHEMBL100532_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100532_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100532_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100532_t0.sdf

Formula	C₂₇H₂₀N₄O₆
MW	496.48
InChIKey	ZLZPFERUQSIBSI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	4.153
PSA	143.44
MR	136.252
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.18105
PM7_Total_Energy_ev	-6098.09164
PM7_Electronic_Energy_ev	-53290.30732
PM7_Dipole_Debye	8.19415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.317
PM7_LUMO_Energy_ev	-2.296
PM7_COSMO_Area_square_ang	469.04
PM7_COSMO_Volue_cubic_ang	541.72
PM7_Electron_Affinity_ev	2.296
PM7_Ionization_Energy_ev	9.317
PM7_Energy_Gap_ev	7.021
PM7_Global_Hardness_ev	3.5105
PM7_Global_Softness_ev	0.2848597065945022
PM7_Chemical_Potential_ev	-5.8065
PM7_Electronigativity_ev	5.8065
PM7_Back_Donation_Energy_ev	-0.877625
PM7_Electrophilicity_ev	4.802085493519441
OPENEYE_Name	(19~{S})-19-ethyl-19-hydroxy-10-[(~{E})-(4-nitrophenyl)iminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
SMILES	c1ccc2c(c1)c(c3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O)C=Nc6ccc(cc6)[N+](=O)[O-]
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)/C=N/c1ccc(cc1)[N](=O)O
InChI	1/C27H20N4O6/c1-2-27(34)21-11-23-24-19(13-30(23)25(32)20(21)14-37-26(27)33)18(17-5-3-4-6-22(17)29-24)12-28-15-7-9-16(10-8-15)31(35)36/h3-12,34H,2,13-14H2,1H3
InChI_3D	1S/C27H21N4O6/c1-2-27(34)21-11-23-24-19(13-30(23)25(32)20(21)14-37-26(27)33)18(17-5-3-4-6-22(17)29-24)12-28-15-7-9-16(10-8-15)31(35)36/h3-12,34H,2,13-14H2,1H3,(H,35,36)/b28-12+/t27-/m0/s1
AuxInfo	1/0/N:26,27,1,2,3,4,5,6,7,8,16,22,23,24,13,14,9,10,11,19,18,12,17,15,20,21,25,29,28,30,31,33,34,37,32,35,36/E:(7,8)(9,10)(35,36)/CRV:31.5/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s9;d10;d4s9;s5d6;s7d8;s11;;s15d16;s16;d18;s19;;s10;s11;s19;s18s21;;s25s26;s12d15;s13w22;s17s20s23;s14;s31;d20;d21;d31;s21s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s37;/rC:;-.0014,-1.009,0;.8682,.5035,0;.8704,-1.5127,0;.8578,3.4978,0;2.5928,3.5071,0;.8524,4.503,0;2.5874,4.5123,0;1.7408,.0045,0;2.6073,.5096,0;3.4805,.013,0;1.7418,-1.004,0;1.728,3.0049,0;1.7172,5.0153,0;3.4827,-.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;2.602,1.5096,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;8.9683,-2.8159,0;2.6142,-1.5052,0;1.7333,2.005,0;5.222,.0166,0;1.7119,6.0153,0;.8432,6.5107,0;6.0805,1.5202,0;9.576,-1.466,0;2.5752,6.5199,0;8.6966,.0402,0;7.1974,-2.2516,0;-.4331,.2499,0;-.4346,-1.2586,0;.8667,1.0035,0;.8715,-2.0127,0;.4265,3.2449,0;3.0268,3.2587,0;.4174,4.7494,0;3.0198,4.7633,0;6.0942,-1.9884,0;3.0336,1.7619,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;9.3494,-2.4923,0;8.5871,-3.1395,0;7.3711,-2.7204,0;
Duplicates	CHEMBL100532_t0;CHEMBL100532_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100532_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100532_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100532_t0.sdf