CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190411_p7 (2532632)

Formula C₂₈H₂₆N₅O₃

MW 480.55

InChIKey MJLQLWIKDCFNOO-WWGXNHCJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.2941

PSA 101.21

MR 145.146

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 285.56167

PM7_Total_Energy_ev -5594.16091

PM7_Electronic_Energy_ev -52712.8946

PM7_Dipole_Debye 20.42532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.89

PM7_LUMO_Energy_ev -3.949

PM7_COSMO_Area_square_ang 461.44

PM7_COSMO_Volue_cubic_ang 587.98

PM7_Electron_Affinity_ev 3.949

PM7_Ionization_Energy_ev 11.89

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -7.9195

PM7_Electronigativity_ev 7.9195

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 7.898058210552827

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

SMILES C#CCCC1(N=N1)CC[NH+]2CCC(C2)Oc3cccc(c3)c4nc5c([nH]4)C(=O)c6ccccc6C5=O

Canonical_SMILES C#CCC[C@]1(CC[N@H+]2CC[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)/p+1/fC28H26N5O3/h29,33H/q+1

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)/p+1/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:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:11.5791,-9.1081,0;12.0134,-8.2074,0;;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;13.642,-4.8295,0;12.4477,-7.3066,0;12.882,-6.4058,0;12.8301,-4.2457,0;12.0182,-3.6618,0;4.4307,-.3142,0;14.3577,-4.131,0;14.6062,-5.1016,0;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;11.362,-9.5585,0;-.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;11.9973,-7.0895,0;12.8981,-7.5237,0;13.3324,-6.623,0;12.4316,-6.1887,0;12.5382,-4.6516,0;13.122,-3.8397,0;11.7263,-4.0678,0;12.3101,-3.2559,0;4.586,1.792,0;10.349,-3.0741,0;

Duplicates CHEMBL5190411_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190411_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190411_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190411_p7.sdf

Formula	C₂₈H₂₆N₅O₃
MW	480.55
InChIKey	MJLQLWIKDCFNOO-WWGXNHCJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.2941
PSA	101.21
MR	145.146
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	285.56167
PM7_Total_Energy_ev	-5594.16091
PM7_Electronic_Energy_ev	-52712.8946
PM7_Dipole_Debye	20.42532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.89
PM7_LUMO_Energy_ev	-3.949
PM7_COSMO_Area_square_ang	461.44
PM7_COSMO_Volue_cubic_ang	587.98
PM7_Electron_Affinity_ev	3.949
PM7_Ionization_Energy_ev	11.89
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-7.9195
PM7_Electronigativity_ev	7.9195
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	7.898058210552827
OPENEYE_Name	2-[3-[(1~{S},3~{R})-1-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]pyrrolidin-1-ium-3-yl]oxyphenyl]-1~{H}-benzo[f]benzimidazole-4,9-dione
SMILES	C#CCCC1(N=N1)CC[NH+]2CCC(C2)Oc3cccc(c3)c4nc5c([nH]4)C(=O)c6ccccc6C5=O
Canonical_SMILES	C#CCC[C@]1(CC[N@H+]2CC[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)/p+1/fC28H26N5O3/h29,33H/q+1
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)/p+1/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:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:11.5791,-9.1081,0;12.0134,-8.2074,0;;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;13.642,-4.8295,0;12.4477,-7.3066,0;12.882,-6.4058,0;12.8301,-4.2457,0;12.0182,-3.6618,0;4.4307,-.3142,0;14.3577,-4.131,0;14.6062,-5.1016,0;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;11.362,-9.5585,0;-.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;11.9973,-7.0895,0;12.8981,-7.5237,0;13.3324,-6.623,0;12.4316,-6.1887,0;12.5382,-4.6516,0;13.122,-3.8397,0;11.7263,-4.0678,0;12.3101,-3.2559,0;4.586,1.792,0;10.349,-3.0741,0;
Duplicates	CHEMBL5190411_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190411_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190411_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190411_p7.sdf