CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108551_p0 (9155)

Formula C₂₈H₂₄N₄O₂

MW 448.52

InChIKey FPGWTAMFFQEERZ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 8

Number_Bonds 65

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 4.5484

PSA 73.89

MR 142.201

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.75925

PM7_Total_Energy_ev -5096.65062

PM7_Electronic_Energy_ev -47054.51056

PM7_Dipole_Debye 9.45688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.03

PM7_LUMO_Energy_ev -1.316

PM7_COSMO_Area_square_ang 433.8

PM7_COSMO_Volue_cubic_ang 511.58

PM7_Electron_Affinity_ev 1.316

PM7_Ionization_Energy_ev 8.03

PM7_Energy_Gap_ev 6.714

PM7_Global_Hardness_ev 3.357

PM7_Global_Softness_ev 0.2978850163836759

PM7_Chemical_Potential_ev -4.673

PM7_Electronigativity_ev 4.673

PM7_Back_Donation_Energy_ev -0.83925

PM7_Electrophilicity_ev 3.2524469764670836

OPENEYE_Name 7-(pyrrolidin-1-ylmethyl)-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5(10),6,8,11,16,18(26),19,21-nonaene-13,15-dione

SMILES c1cc2c3c4c(c5c6ccc(cc6[nH]c5c3n7c2c(c1)CCC7)CN8CCCC8)C(=O)NC4=O

Canonical_SMILES O=c1[nH]c(=O)c2c1c1c3ccc(cc3[nH]c1c1c2c2cccc3c2n1CCC3)CN1CCCC1

InChI 1/C28H24N4O2/c33-27-22-20-17-9-8-15(14-31-10-1-2-11-31)13-19(17)29-24(20)26-21(23(22)28(34)30-27)18-7-3-5-16-6-4-12-32(26)25(16)18/h3,5,7-9,13,29H,1-2,4,6,10-12,14H2,(H,30,33,34)/f/h30H

InChI_3D 1S/C28H24N4O2/c33-27-22-20-17-9-8-15(14-31-10-1-2-11-31)13-19(17)29-24(20)26-21(23(22)28(34)30-27)18-7-3-5-16-6-4-12-32(26)25(16)18/h3,5,7-9,13,29H,1-2,4,6,10-12,14H2,(H,30,33,34)

AuxInfo 1/1/N:23,24,1,22,4,21,2,5,3,26,27,25,6,28,14,13,8,7,15,10,9,12,11,17,16,18,20,19,29,31,32,30,34,33/E:(1,2)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s3;s7;s8;d9;d10s11;d4;s5d6;s6d8;d7s13;s10;s9d17;s11;s12;s13;s21;;s23;s22;s23;s24;s14;s15s17;s16s18s25;s19s20;s26s27s28;d19;d20;s1;s2;s3;s4;s5;s6;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;/rC:-1.6578,10.8008,0;-.9136,10.1329,0;1.3615,5.0439,0;-2.6083,10.4904,0;1.363,4.0439,0;-.369,4.0413,0;-1.12,9.1544,0;.4947,5.5426,0;-.531,8.3463,0;.2853,6.5204,0;.4637,8.2433,0;.8718,7.3303,0;-2.8148,9.5119,0;.4977,3.5426,0;-.3706,5.0413,0;-2.0706,8.8439,0;-.7094,6.6234,0;-1.1175,7.5364,0;1.2058,8.9135,0;1.8662,7.4364,0;-3.8026,8.8413,0;-3.8011,7.8413,0;;1.0015,0,0;-2.9343,7.3426,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;-1.1147,5.7093,0;-2.0691,7.8439,0;2.0726,8.4149,0;.5008,1.5426,0;1.0998,9.9079,0;2.5365,6.6943,0;-1.5546,11.2901,0;-.4383,10.2881,0;1.7941,5.2946,0;-2.9804,10.8244,0;1.7964,3.7946,0;-.8017,3.7906,0;-4.2949,8.7537,0;-3.9744,9.3108,0;-3.9714,7.3712,0;-4.2936,7.9273,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.6123,6.9601,0;-3.2551,6.9591,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9993,2.5434,0;-.0007,2.5418,0;-1.6037,5.6046,0;2.5291,8.6189,0;

Duplicates CHEMBL108551_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108551_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108551_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108551_p0.sdf

Formula	C₂₈H₂₄N₄O₂
MW	448.52
InChIKey	FPGWTAMFFQEERZ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	8
Number_Bonds	65
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	4.5484
PSA	73.89
MR	142.201
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.75925
PM7_Total_Energy_ev	-5096.65062
PM7_Electronic_Energy_ev	-47054.51056
PM7_Dipole_Debye	9.45688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.03
PM7_LUMO_Energy_ev	-1.316
PM7_COSMO_Area_square_ang	433.8
PM7_COSMO_Volue_cubic_ang	511.58
PM7_Electron_Affinity_ev	1.316
PM7_Ionization_Energy_ev	8.03
PM7_Energy_Gap_ev	6.714
PM7_Global_Hardness_ev	3.357
PM7_Global_Softness_ev	0.2978850163836759
PM7_Chemical_Potential_ev	-4.673
PM7_Electronigativity_ev	4.673
PM7_Back_Donation_Energy_ev	-0.83925
PM7_Electrophilicity_ev	3.2524469764670836
OPENEYE_Name	7-(pyrrolidin-1-ylmethyl)-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5(10),6,8,11,16,18(26),19,21-nonaene-13,15-dione
SMILES	c1cc2c3c4c(c5c6ccc(cc6[nH]c5c3n7c2c(c1)CCC7)CN8CCCC8)C(=O)NC4=O
Canonical_SMILES	O=c1[nH]c(=O)c2c1c1c3ccc(cc3[nH]c1c1c2c2cccc3c2n1CCC3)CN1CCCC1
InChI	1/C28H24N4O2/c33-27-22-20-17-9-8-15(14-31-10-1-2-11-31)13-19(17)29-24(20)26-21(23(22)28(34)30-27)18-7-3-5-16-6-4-12-32(26)25(16)18/h3,5,7-9,13,29H,1-2,4,6,10-12,14H2,(H,30,33,34)/f/h30H
InChI_3D	1S/C28H24N4O2/c33-27-22-20-17-9-8-15(14-31-10-1-2-11-31)13-19(17)29-24(20)26-21(23(22)28(34)30-27)18-7-3-5-16-6-4-12-32(26)25(16)18/h3,5,7-9,13,29H,1-2,4,6,10-12,14H2,(H,30,33,34)
AuxInfo	1/1/N:23,24,1,22,4,21,2,5,3,26,27,25,6,28,14,13,8,7,15,10,9,12,11,17,16,18,20,19,29,31,32,30,34,33/E:(1,2)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s3;s7;s8;d9;d10s11;d4;s5d6;s6d8;d7s13;s10;s9d17;s11;s12;s13;s21;;s23;s22;s23;s24;s14;s15s17;s16s18s25;s19s20;s26s27s28;d19;d20;s1;s2;s3;s4;s5;s6;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;/rC:-1.6578,10.8008,0;-.9136,10.1329,0;1.3615,5.0439,0;-2.6083,10.4904,0;1.363,4.0439,0;-.369,4.0413,0;-1.12,9.1544,0;.4947,5.5426,0;-.531,8.3463,0;.2853,6.5204,0;.4637,8.2433,0;.8718,7.3303,0;-2.8148,9.5119,0;.4977,3.5426,0;-.3706,5.0413,0;-2.0706,8.8439,0;-.7094,6.6234,0;-1.1175,7.5364,0;1.2058,8.9135,0;1.8662,7.4364,0;-3.8026,8.8413,0;-3.8011,7.8413,0;;1.0015,0,0;-2.9343,7.3426,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;-1.1147,5.7093,0;-2.0691,7.8439,0;2.0726,8.4149,0;.5008,1.5426,0;1.0998,9.9079,0;2.5365,6.6943,0;-1.5546,11.2901,0;-.4383,10.2881,0;1.7941,5.2946,0;-2.9804,10.8244,0;1.7964,3.7946,0;-.8017,3.7906,0;-4.2949,8.7537,0;-3.9744,9.3108,0;-3.9714,7.3712,0;-4.2936,7.9273,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.6123,6.9601,0;-3.2551,6.9591,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9993,2.5434,0;-.0007,2.5418,0;-1.6037,5.6046,0;2.5291,8.6189,0;
Duplicates	CHEMBL108551_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108551_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108551_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108551_p0.sdf