CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108551_p7 (9156)

Formula C₂₈H₂₅N₄O₂

MW 449.53

InChIKey FPGWTAMFFQEERZ-SVPPIKMINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 8

Number_Bonds 66

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 4.7626

PSA 75.09

MR 143.164

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 198.5896

PM7_Total_Energy_ev -5104.07909

PM7_Electronic_Energy_ev -47575.05369

PM7_Dipole_Debye 26.65553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.103

PM7_LUMO_Energy_ev -3.861

PM7_COSMO_Area_square_ang 434.92

PM7_COSMO_Volue_cubic_ang 516.33

PM7_Electron_Affinity_ev 3.861

PM7_Ionization_Energy_ev 10.103

PM7_Energy_Gap_ev 6.242

PM7_Global_Hardness_ev 3.121

PM7_Global_Softness_ev 0.32041012495994875

PM7_Chemical_Potential_ev -6.982

PM7_Electronigativity_ev 6.982

PM7_Back_Donation_Energy_ev -0.78025

PM7_Electrophilicity_ev 7.809728292214034

OPENEYE_Name 7-(pyrrolidin-1-ium-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)C[NH+]8CCCC8)C(=O)NC4=O

Canonical_SMILES O=c1[nH]c(=O)c2c1c1c3ccc(cc3[nH]c1c1c2c2cccc3c2n1CCC3)C[NH+]1CCCC1

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)/p+1/fC28H25N4O2/h30-31H/q+1

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)/p+1

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:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-7.8048,7.5297,0;-6.8048,7.5319,0;-1.7075,5.2757,0;-8.3029,6.6626,0;-1.0368,4.534,0;-2.3214,3.3722,0;-6.303,6.667,0;-2.6852,5.0656,0;-5.3244,6.4612,0;-3.4955,5.6517,0;-4.5166,7.0507,0;-3.6022,6.646,0;-7.8011,5.7977,0;-1.3437,3.5823,0;-2.9922,4.1139,0;-6.8011,5.7999,0;-4.3032,5.0621,0;-5.2177,5.4669,0;-4.4142,8.0455,0;-2.9347,7.3906,0;-8.0857,4.6381,0;-7.415,3.8964,0;;1.0015,0,0;-6.4373,4.1064,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;-3.9922,4.1117,0;-6.1303,5.0582,0;-3.4366,8.2555,0;.5008,1.5426,0;-5.1588,8.713,0;-1.9399,7.2882,0;-8.0558,7.9622,0;-6.5558,7.9655,0;-1.554,5.7515,0;-8.8029,6.6615,0;-.5479,4.639,0;-2.4749,2.8964,0;-8.3927,4.2434,0;-8.5277,4.8719,0;-7.2267,3.4332,0;-7.8384,3.6305,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-5.942,4.0379,0;-6.4188,3.6068,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.3021,3.1759,0;-1.0438,2.5052,0;-4.2852,3.7066,0;-3.2342,8.7127,0;.835,1.9145,0;

Duplicates CHEMBL108551_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108551_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108551_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108551_p7.sdf

Formula	C₂₈H₂₅N₄O₂
MW	449.53
InChIKey	FPGWTAMFFQEERZ-SVPPIKMINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	8
Number_Bonds	66
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	4.7626
PSA	75.09
MR	143.164
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	198.5896
PM7_Total_Energy_ev	-5104.07909
PM7_Electronic_Energy_ev	-47575.05369
PM7_Dipole_Debye	26.65553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.103
PM7_LUMO_Energy_ev	-3.861
PM7_COSMO_Area_square_ang	434.92
PM7_COSMO_Volue_cubic_ang	516.33
PM7_Electron_Affinity_ev	3.861
PM7_Ionization_Energy_ev	10.103
PM7_Energy_Gap_ev	6.242
PM7_Global_Hardness_ev	3.121
PM7_Global_Softness_ev	0.32041012495994875
PM7_Chemical_Potential_ev	-6.982
PM7_Electronigativity_ev	6.982
PM7_Back_Donation_Energy_ev	-0.78025
PM7_Electrophilicity_ev	7.809728292214034
OPENEYE_Name	7-(pyrrolidin-1-ium-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)C[NH+]8CCCC8)C(=O)NC4=O
Canonical_SMILES	O=c1[nH]c(=O)c2c1c1c3ccc(cc3[nH]c1c1c2c2cccc3c2n1CCC3)C[NH+]1CCCC1
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)/p+1/fC28H25N4O2/h30-31H/q+1
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)/p+1
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:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-7.8048,7.5297,0;-6.8048,7.5319,0;-1.7075,5.2757,0;-8.3029,6.6626,0;-1.0368,4.534,0;-2.3214,3.3722,0;-6.303,6.667,0;-2.6852,5.0656,0;-5.3244,6.4612,0;-3.4955,5.6517,0;-4.5166,7.0507,0;-3.6022,6.646,0;-7.8011,5.7977,0;-1.3437,3.5823,0;-2.9922,4.1139,0;-6.8011,5.7999,0;-4.3032,5.0621,0;-5.2177,5.4669,0;-4.4142,8.0455,0;-2.9347,7.3906,0;-8.0857,4.6381,0;-7.415,3.8964,0;;1.0015,0,0;-6.4373,4.1064,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;-3.9922,4.1117,0;-6.1303,5.0582,0;-3.4366,8.2555,0;.5008,1.5426,0;-5.1588,8.713,0;-1.9399,7.2882,0;-8.0558,7.9622,0;-6.5558,7.9655,0;-1.554,5.7515,0;-8.8029,6.6615,0;-.5479,4.639,0;-2.4749,2.8964,0;-8.3927,4.2434,0;-8.5277,4.8719,0;-7.2267,3.4332,0;-7.8384,3.6305,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-5.942,4.0379,0;-6.4188,3.6068,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.3021,3.1759,0;-1.0438,2.5052,0;-4.2852,3.7066,0;-3.2342,8.7127,0;.835,1.9145,0;
Duplicates	CHEMBL108551_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108551_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108551_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108551_p7.sdf