CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190411_p0 (2532631)

Formula C₂₈H₂₅N₅O₃

MW 479.54

InChIKey MJLQLWIKDCFNOO-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.0799

PSA 100.01

MR 144.184

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.33515

PM7_Total_Energy_ev -5587.19321

PM7_Electronic_Energy_ev -49662.81332

PM7_Dipole_Debye 2.13315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.276

PM7_LUMO_Energy_ev -1.763

PM7_COSMO_Area_square_ang 501.79

PM7_COSMO_Volue_cubic_ang 573.2

PM7_Electron_Affinity_ev 1.763

PM7_Ionization_Energy_ev 9.276

PM7_Energy_Gap_ev 7.513

PM7_Global_Hardness_ev 3.7565

PM7_Global_Softness_ev 0.2662052442433116

PM7_Chemical_Potential_ev -5.5195

PM7_Electronigativity_ev 5.5195

PM7_Back_Donation_Energy_ev -0.939125

PM7_Electrophilicity_ev 4.054955443897245

OPENEYE_Name 2-[3-[(1~{S},3~{R})-1-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]pyrrolidin-3-yl]oxyphenyl]-1~{H}-benzo[f]benzimidazole-4,9-dione

SMILES C#CCCC1(N=N1)CCN2CCC(C2)Oc3cccc(c3)c4nc5c([nH]4)C(=O)c6ccccc6C5=O

Canonical_SMILES C#CCC[C@]1(CCN2CC[C@H](C2)Oc2cccc(c2)c2nc3c([nH]2)C(=O)c2c(C3=O)cccc2)N=N1

InChI 1/C28H25N5O3/c1-2-3-12-28(31-32-28)13-15-33-14-11-20(17-33)36-19-8-6-7-18(16-19)27-29-23-24(30-27)26(35)22-10-5-4-9-21(22)25(23)34/h1,4-10,16,20H,3,11-15,17H2,(H,29,30)/f/h29H

InChI_3D 1S/C28H25N5O3/c1-2-3-12-28(31-32-28)13-15-33-14-11-20(17-33)36-19-8-6-7-18(16-19)27-29-23-24(30-27)26(35)22-10-5-4-9-21(22)25(23)34/h1,4-10,16,20H,3,11-15,17H2,(H,29,30)/t20-/m1/s1

AuxInfo 1/1/N:1,2,25,3,4,5,6,9,7,8,20,26,27,21,28,10,22,11,14,23,12,13,15,16,18,19,17,24,29,32,30,31,33,34,35,36/E:(4,5)(9,10)(21,22)(23,24)(25,26)(29,30)(31,32)(34,35)/F:1,2,25,4,3,5,6,9,8,7,20,26,27,21,28,10,22,11,14,23,13,12,16,15,19,18,17,24,32,29,30,31,33,35,34,36/E:(31,32)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;s3;s4;s5;;s6d10;d7;d8s12;d9s10;;d15;s11;s12s15;s13s16;;s20;;s20s22;;s2;s24s25;s24;s27;s15d17;s24;s24d30;s16s17;s21s22s28;d18;d19;s14s23;s1;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s25;s25;s26;s26;s27;s27;s28;s28;s32;/rC:6.8365,-7.3685,0;7.7622,-6.9902,0;;0,1.0057,0;7.525,1.3699,0;6.525,1.3658,0;.8679,-.4978,0;.8679,1.5135,0;8.0286,.4999,0;6.527,-.3693,0;6.0234,.5007,0;1.7371,0,0;1.7357,1.0057,0;7.5321,-.3741,0;3.4722,-.0024,0;3.4726,1.0054,0;5.0234,.501,0;2.6037,-.4989,0;2.6012,1.5124,0;10.7621,-1.0267,0;11.2622,-1.8926,0;9.6787,-2.2337,0;9.7831,-1.2376,0;11.2336,-5.5719,0;8.6879,-6.612,0;9.6136,-6.2338,0;11.0216,-4.5947,0;10.8095,-3.6174,0;4.4307,-.3142,0;12.2328,-5.5324,0;11.7675,-6.4197,0;4.4313,1.3165,0;10.5974,-2.6402,0;2.6022,-1.4989,0;2.5999,2.5124,0;8.0331,-1.2396,0;6.3736,-7.5576,0;-.4327,-.2506,0;-.4337,1.2544,0;7.7739,1.8035,0;6.2745,1.7986,0;.8677,-.9978,0;.8679,2.0135,0;8.5286,.5019,0;6.2762,-.8018,0;10.6067,-.5515,0;11.2187,-.8229,0;11.6661,-1.5979,0;11.5983,-2.2628,0;9.525,-2.7095,0;9.1895,-2.1302,0;9.7299,-.7404,0;8.4988,-6.1492,0;8.877,-7.0749,0;9.8027,-6.6967,0;9.4245,-5.7709,0;10.5329,-4.7007,0;11.5102,-4.4886,0;10.3208,-3.7235,0;11.2981,-3.5114,0;4.586,1.792,0;

Duplicates CHEMBL5190411_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190411_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190411_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190411_p0.sdf

Formula	C₂₈H₂₅N₅O₃
MW	479.54
InChIKey	MJLQLWIKDCFNOO-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.0799
PSA	100.01
MR	144.184
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.33515
PM7_Total_Energy_ev	-5587.19321
PM7_Electronic_Energy_ev	-49662.81332
PM7_Dipole_Debye	2.13315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.276
PM7_LUMO_Energy_ev	-1.763
PM7_COSMO_Area_square_ang	501.79
PM7_COSMO_Volue_cubic_ang	573.2
PM7_Electron_Affinity_ev	1.763
PM7_Ionization_Energy_ev	9.276
PM7_Energy_Gap_ev	7.513
PM7_Global_Hardness_ev	3.7565
PM7_Global_Softness_ev	0.2662052442433116
PM7_Chemical_Potential_ev	-5.5195
PM7_Electronigativity_ev	5.5195
PM7_Back_Donation_Energy_ev	-0.939125
PM7_Electrophilicity_ev	4.054955443897245
OPENEYE_Name	2-[3-[(1~{S},3~{R})-1-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]pyrrolidin-3-yl]oxyphenyl]-1~{H}-benzo[f]benzimidazole-4,9-dione
SMILES	C#CCCC1(N=N1)CCN2CCC(C2)Oc3cccc(c3)c4nc5c([nH]4)C(=O)c6ccccc6C5=O
Canonical_SMILES	C#CCC[C@]1(CCN2CC[C@H](C2)Oc2cccc(c2)c2nc3c([nH]2)C(=O)c2c(C3=O)cccc2)N=N1
InChI	1/C28H25N5O3/c1-2-3-12-28(31-32-28)13-15-33-14-11-20(17-33)36-19-8-6-7-18(16-19)27-29-23-24(30-27)26(35)22-10-5-4-9-21(22)25(23)34/h1,4-10,16,20H,3,11-15,17H2,(H,29,30)/f/h29H
InChI_3D	1S/C28H25N5O3/c1-2-3-12-28(31-32-28)13-15-33-14-11-20(17-33)36-19-8-6-7-18(16-19)27-29-23-24(30-27)26(35)22-10-5-4-9-21(22)25(23)34/h1,4-10,16,20H,3,11-15,17H2,(H,29,30)/t20-/m1/s1
AuxInfo	1/1/N:1,2,25,3,4,5,6,9,7,8,20,26,27,21,28,10,22,11,14,23,12,13,15,16,18,19,17,24,29,32,30,31,33,34,35,36/E:(4,5)(9,10)(21,22)(23,24)(25,26)(29,30)(31,32)(34,35)/F:1,2,25,4,3,5,6,9,8,7,20,26,27,21,28,10,22,11,14,23,13,12,16,15,19,18,17,24,32,29,30,31,33,35,34,36/E:(31,32)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;s3;s4;s5;;s6d10;d7;d8s12;d9s10;;d15;s11;s12s15;s13s16;;s20;;s20s22;;s2;s24s25;s24;s27;s15d17;s24;s24d30;s16s17;s21s22s28;d18;d19;s14s23;s1;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s25;s25;s26;s26;s27;s27;s28;s28;s32;/rC:6.8365,-7.3685,0;7.7622,-6.9902,0;;0,1.0057,0;7.525,1.3699,0;6.525,1.3658,0;.8679,-.4978,0;.8679,1.5135,0;8.0286,.4999,0;6.527,-.3693,0;6.0234,.5007,0;1.7371,0,0;1.7357,1.0057,0;7.5321,-.3741,0;3.4722,-.0024,0;3.4726,1.0054,0;5.0234,.501,0;2.6037,-.4989,0;2.6012,1.5124,0;10.7621,-1.0267,0;11.2622,-1.8926,0;9.6787,-2.2337,0;9.7831,-1.2376,0;11.2336,-5.5719,0;8.6879,-6.612,0;9.6136,-6.2338,0;11.0216,-4.5947,0;10.8095,-3.6174,0;4.4307,-.3142,0;12.2328,-5.5324,0;11.7675,-6.4197,0;4.4313,1.3165,0;10.5974,-2.6402,0;2.6022,-1.4989,0;2.5999,2.5124,0;8.0331,-1.2396,0;6.3736,-7.5576,0;-.4327,-.2506,0;-.4337,1.2544,0;7.7739,1.8035,0;6.2745,1.7986,0;.8677,-.9978,0;.8679,2.0135,0;8.5286,.5019,0;6.2762,-.8018,0;10.6067,-.5515,0;11.2187,-.8229,0;11.6661,-1.5979,0;11.5983,-2.2628,0;9.525,-2.7095,0;9.1895,-2.1302,0;9.7299,-.7404,0;8.4988,-6.1492,0;8.877,-7.0749,0;9.8027,-6.6967,0;9.4245,-5.7709,0;10.5329,-4.7007,0;11.5102,-4.4886,0;10.3208,-3.7235,0;11.2981,-3.5114,0;4.586,1.792,0;
Duplicates	CHEMBL5190411_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190411_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190411_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190411_p0.sdf