CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187674_p7 (2529598)

Formula C₃₁H₃₂N₈O₂

MW 548.65

InChIKey FMKBNPVITRJIOD-KMGZMAMUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 79

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.5

logP 3.3376

PSA 139.02

MR 167.268

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 420.92725

PM7_Total_Energy_ev -6303.15263

PM7_Electronic_Energy_ev -64897.6884

PM7_Dipole_Debye 29.89888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.711

PM7_LUMO_Energy_ev -7.254

PM7_COSMO_Area_square_ang 552.07

PM7_COSMO_Volue_cubic_ang 645.05

PM7_Electron_Affinity_ev 7.254

PM7_Ionization_Energy_ev 11.711

PM7_Energy_Gap_ev 4.457

PM7_Global_Hardness_ev 2.2285

PM7_Global_Softness_ev 0.4487323311644604

PM7_Chemical_Potential_ev -9.4825

PM7_Electronigativity_ev 9.4825

PM7_Back_Donation_Energy_ev -0.557125

PM7_Electrophilicity_ev 20.174513405878393

OPENEYE_Name ~{N}-(2-aminophenyl)-4-[[(11~{S})-11-(1~{H}-benzimidazol-2-ylmethyl)-8-oxo-2,7-diaza-5,11-diazoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-7-yl]methyl]benzamide

SMILES c1ccc2c(c1)nc([nH]2)C[NH+]3CC4=C(CC3)N5C(=[NH+]CC5)N(C4=O)Cc6ccc(cc6)C(=O)Nc7ccccc7N

Canonical_SMILES O=C(c1ccc(cc1)Cn1c(=O)c2C[N@H+](CCc2n2c1=[NH]CC2)Cc1nc2c([nH]1)cccc2)Nc1ccccc1N

InChI 1/C31H30N8O2/c32-23-5-1-2-6-24(23)36-29(40)21-11-9-20(10-12-21)17-39-30(41)22-18-37(15-13-27(22)38-16-14-33-31(38)39)19-28-34-25-7-3-4-8-26(25)35-28/h1-12H,13-19,32H2,(H,34,35)(H,36,40)/p+2/fC31H32N8O2/h33-34,36-37H/q+2

InChI_3D 1S/C31H31N8O2/c32-23-5-1-2-6-24(23)36-29(40)21-11-9-20(10-12-21)17-39-30(41)22-18-37(15-13-27(22)38-16-14-33-31(38)39)19-28-34-25-7-3-4-8-26(25)35-28/h1-12,33H,13-19,32H2,(H,34,35)(H,36,40)/p+1

AuxInfo 1/1/N:3,4,1,2,11,12,9,10,7,8,5,6,26,27,28,29,30,25,31,14,13,20,17,18,15,16,21,19,24,22,23,38,33,32,34,39,37,35,36,41,40/E:(3,4)(7,8)(9,10)(11,12)(25,26)(34,35)/F:3,4,2,1,11,12,10,9,7,8,5,6,26,27,28,29,30,25,31,14,13,20,17,18,16,15,21,19,24,22,23,38,33,34,32,39,37,35,36,41,40/E:(9,10)(11,12)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;s2;s3;s4;s5d6;s7d8;d9;d10s15;d11;d12s17;;;d20;s20;;s13;s20;s21;;s26;s27;s14;s19;s15d19;d23s27;s16s19;s21s23s29;s22s23s30;s25s28s31;s17;s18s24;d22;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s38;s38;s39;s33;s37;/rC:-1.5816,-5.8465,0;-2.5273,-5.5043,0;11.2882,-3.5056,0;10.4238,-4.0084,0;6.0841,-2.5047,0;6.9511,-1.0018,0;5.2134,-2.0023,0;6.0804,-.4995,0;-.818,-5.1998,0;-2.7096,-4.5152,0;11.2908,-2.5056,0;9.5531,-3.5061,0;6.9486,-2.0018,0;5.2072,-.9972,0;-.9896,-4.2146,0;-1.9366,-3.8719,0;10.4201,-2.0033,0;9.5468,-2.501,0;-.9357,-2.5859,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;7.8148,-2.5016,0;.8679,-.4978,0;.8679,1.5134,0;3.817,2.5999,0;0,1.0056,0;2.814,2.4976,0;4.341,-.4975,0;-.5954,-1.6456,0;-.3709,-3.4199,0;4.224,1.6775,0;-1.9031,-2.8654,0;2.6012,1.5124,0;3.4748,.0022,0;;10.4227,-1.0033,0;8.6806,-2.0013,0;2.6037,-1.4989,0;7.8151,-3.5016,0;-1.4932,-6.3386,0;-2.9088,-5.8275,0;11.7213,-3.7555,0;10.4247,-4.5084,0;6.085,-3.0047,0;7.3844,-.7523,0;4.7813,-2.2538,0;6.0818,.0005,0;-.3479,-5.3702,0;-3.1797,-4.3451,0;11.7241,-2.2561,0;9.1209,-3.7575,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;3.7146,3.0893,0;4.293,2.7529,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;4.0911,-.9306,0;4.5908,-.0644,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;-2.2977,-2.5583,0;9.9903,-.7521,0;10.8564,-.7544,0;8.6805,-1.5013,0;4.7127,1.5719,0;-.4925,.0864,0;

Duplicates CHEMBL5187674_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187674_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187674_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187674_p7.sdf

Formula	C₃₁H₃₂N₈O₂
MW	548.65
InChIKey	FMKBNPVITRJIOD-KMGZMAMUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	79
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.5
logP	3.3376
PSA	139.02
MR	167.268
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	420.92725
PM7_Total_Energy_ev	-6303.15263
PM7_Electronic_Energy_ev	-64897.6884
PM7_Dipole_Debye	29.89888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.711
PM7_LUMO_Energy_ev	-7.254
PM7_COSMO_Area_square_ang	552.07
PM7_COSMO_Volue_cubic_ang	645.05
PM7_Electron_Affinity_ev	7.254
PM7_Ionization_Energy_ev	11.711
PM7_Energy_Gap_ev	4.457
PM7_Global_Hardness_ev	2.2285
PM7_Global_Softness_ev	0.4487323311644604
PM7_Chemical_Potential_ev	-9.4825
PM7_Electronigativity_ev	9.4825
PM7_Back_Donation_Energy_ev	-0.557125
PM7_Electrophilicity_ev	20.174513405878393
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[[(11~{S})-11-(1~{H}-benzimidazol-2-ylmethyl)-8-oxo-2,7-diaza-5,11-diazoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-7-yl]methyl]benzamide
SMILES	c1ccc2c(c1)nc([nH]2)C[NH+]3CC4=C(CC3)N5C(=[NH+]CC5)N(C4=O)Cc6ccc(cc6)C(=O)Nc7ccccc7N
Canonical_SMILES	O=C(c1ccc(cc1)Cn1c(=O)c2C[N@H+](CCc2n2c1=[NH]CC2)Cc1nc2c([nH]1)cccc2)Nc1ccccc1N
InChI	1/C31H30N8O2/c32-23-5-1-2-6-24(23)36-29(40)21-11-9-20(10-12-21)17-39-30(41)22-18-37(15-13-27(22)38-16-14-33-31(38)39)19-28-34-25-7-3-4-8-26(25)35-28/h1-12H,13-19,32H2,(H,34,35)(H,36,40)/p+2/fC31H32N8O2/h33-34,36-37H/q+2
InChI_3D	1S/C31H31N8O2/c32-23-5-1-2-6-24(23)36-29(40)21-11-9-20(10-12-21)17-39-30(41)22-18-37(15-13-27(22)38-16-14-33-31(38)39)19-28-34-25-7-3-4-8-26(25)35-28/h1-12,33H,13-19,32H2,(H,34,35)(H,36,40)/p+1
AuxInfo	1/1/N:3,4,1,2,11,12,9,10,7,8,5,6,26,27,28,29,30,25,31,14,13,20,17,18,15,16,21,19,24,22,23,38,33,32,34,39,37,35,36,41,40/E:(3,4)(7,8)(9,10)(11,12)(25,26)(34,35)/F:3,4,2,1,11,12,10,9,7,8,5,6,26,27,28,29,30,25,31,14,13,20,17,18,16,15,21,19,24,22,23,38,33,34,32,39,37,35,36,41,40/E:(9,10)(11,12)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;s2;s3;s4;s5d6;s7d8;d9;d10s15;d11;d12s17;;;d20;s20;;s13;s20;s21;;s26;s27;s14;s19;s15d19;d23s27;s16s19;s21s23s29;s22s23s30;s25s28s31;s17;s18s24;d22;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s38;s38;s39;s33;s37;/rC:-1.5816,-5.8465,0;-2.5273,-5.5043,0;11.2882,-3.5056,0;10.4238,-4.0084,0;6.0841,-2.5047,0;6.9511,-1.0018,0;5.2134,-2.0023,0;6.0804,-.4995,0;-.818,-5.1998,0;-2.7096,-4.5152,0;11.2908,-2.5056,0;9.5531,-3.5061,0;6.9486,-2.0018,0;5.2072,-.9972,0;-.9896,-4.2146,0;-1.9366,-3.8719,0;10.4201,-2.0033,0;9.5468,-2.501,0;-.9357,-2.5859,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;7.8148,-2.5016,0;.8679,-.4978,0;.8679,1.5134,0;3.817,2.5999,0;0,1.0056,0;2.814,2.4976,0;4.341,-.4975,0;-.5954,-1.6456,0;-.3709,-3.4199,0;4.224,1.6775,0;-1.9031,-2.8654,0;2.6012,1.5124,0;3.4748,.0022,0;;10.4227,-1.0033,0;8.6806,-2.0013,0;2.6037,-1.4989,0;7.8151,-3.5016,0;-1.4932,-6.3386,0;-2.9088,-5.8275,0;11.7213,-3.7555,0;10.4247,-4.5084,0;6.085,-3.0047,0;7.3844,-.7523,0;4.7813,-2.2538,0;6.0818,.0005,0;-.3479,-5.3702,0;-3.1797,-4.3451,0;11.7241,-2.2561,0;9.1209,-3.7575,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;3.7146,3.0893,0;4.293,2.7529,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;4.0911,-.9306,0;4.5908,-.0644,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;-2.2977,-2.5583,0;9.9903,-.7521,0;10.8564,-.7544,0;8.6805,-1.5013,0;4.7127,1.5719,0;-.4925,.0864,0;
Duplicates	CHEMBL5187674_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187674_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187674_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187674_p7.sdf