CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194529_p7 (2537144)

Formula C₃₁H₃₄N₆O₃

MW 538.65

InChIKey JRYSTMMUZUGAAW-HJBKZGSLNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.74

logP 3.4699

PSA 119.57

MR 164.108

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 337.98336

PM7_Total_Energy_ev -6253.70889

PM7_Electronic_Energy_ev -60915.91404

PM7_Dipole_Debye 24.19735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.743

PM7_LUMO_Energy_ev -7.155

PM7_COSMO_Area_square_ang 544.75

PM7_COSMO_Volue_cubic_ang 642.94

PM7_Electron_Affinity_ev 7.155

PM7_Ionization_Energy_ev 11.743

PM7_Energy_Gap_ev 4.588

PM7_Global_Hardness_ev 2.294

PM7_Global_Softness_ev 0.43591979075850046

PM7_Chemical_Potential_ev -9.449

PM7_Electronigativity_ev 9.449

PM7_Back_Donation_Energy_ev -0.5735

PM7_Electrophilicity_ev 19.46024433304272

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

SMILES c1ccc(c(c1)CN2C(=O)C3=C(CC[NH+](C3)Cc4ccc(cc4)C(=O)Nc5ccccc5N)N6C2=[NH+]CC6)OC

Canonical_SMILES COc1ccccc1Cn1c(=O)c2C[N@H+](CCc2n2c1=[NH]CC2)Cc1ccc(cc1)C(=O)Nc1ccccc1N

InChI 1/C31H32N6O3/c1-40-28-9-5-2-6-23(28)19-37-30(39)24-20-35(16-14-27(24)36-17-15-33-31(36)37)18-21-10-12-22(13-11-21)29(38)34-26-8-4-3-7-25(26)32/h2-13H,14-20,32H2,1H3,(H,34,38)/p+2/fC31H34N6O3/h33-35H/q+2

InChI_3D 1S/C31H33N6O3/c1-40-28-9-5-2-6-23(28)19-37-30(39)24-20-35(16-14-27(24)36-17-15-33-31(36)37)18-21-10-12-22(13-11-21)29(38)34-26-8-4-3-7-25(26)32/h2-13,33H,14-20,32H2,1H3,(H,34,38)/p+1

AuxInfo 1/1/N:29,1,2,3,4,7,10,11,12,8,9,5,6,25,26,27,28,30,31,24,14,13,15,19,16,17,20,18,23,21,22,36,32,37,35,33,34,39,38,40/E:(10,11)(12,13)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;d5;s6;s2;s3;s4;s5d6;s8d9;d7;d10;d11s16;d12s15;;d19;s19;;s13;s19;s20;;s25;s26;;s14;s15;d22s26;s20s22s28;s21s22s31;s24s27s30;s16;s17s23;d21;d23;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s31;s31;s36;s36;s37;s32;s35;/rC:6.0707,-2.5022,0;-3.9687,-8.423,0;-2.9836,-8.2504,0;6.9395,-2.007,0;-.6347,-4.3037,0;-2.2662,-3.7134,0;5.2046,-2.0024,0;-.2927,-3.3585,0;-1.9241,-2.7682,0;-4.6151,-7.6601,0;-2.6416,-7.3051,0;6.9422,-1.0018,0;-1.6197,-4.4764,0;-.9357,-2.5859,0;5.2072,-.9972,0;-4.2731,-6.7148,0;-3.2846,-6.5326,0;6.076,-.4918,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;-1.9599,-5.4167,0;.8679,-.4978,0;.8679,1.5134,0;3.817,2.5999,0;0,1.0056,0;2.814,2.4976,0;6.946,1.0059,0;-.5954,-1.6456,0;4.341,-.4975,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;;-4.9196,-5.9519,0;-2.9444,-5.5922,0;2.6037,-1.4989,0;-1.3157,-6.1816,0;6.0786,.5082,0;6.0694,-3.0022,0;-4.1388,-8.8932,0;-2.6621,-8.6333,0;7.3715,-2.2587,0;-.3131,-4.6866,0;-2.7583,-3.8019,0;4.7712,-2.2519,0;.1998,-3.2722,0;-2.2474,-2.3867,0;-5.1072,-7.7485,0;-2.1491,-7.2188,0;7.3766,-.7542,0;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;7.1948,.5723,0;7.3796,1.2548,0;6.6971,1.4396,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;4.0911,-.9306,0;4.5908,-.0644,0;-4.7509,-5.4812,0;-5.4116,-6.0411,0;-3.2665,-5.2098,0;4.7127,1.5719,0;-.4925,.0864,0;

Duplicates CHEMBL5194529_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194529_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194529_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194529_p7.sdf

Formula	C₃₁H₃₄N₆O₃
MW	538.65
InChIKey	JRYSTMMUZUGAAW-HJBKZGSLNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.74
logP	3.4699
PSA	119.57
MR	164.108
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	337.98336
PM7_Total_Energy_ev	-6253.70889
PM7_Electronic_Energy_ev	-60915.91404
PM7_Dipole_Debye	24.19735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.743
PM7_LUMO_Energy_ev	-7.155
PM7_COSMO_Area_square_ang	544.75
PM7_COSMO_Volue_cubic_ang	642.94
PM7_Electron_Affinity_ev	7.155
PM7_Ionization_Energy_ev	11.743
PM7_Energy_Gap_ev	4.588
PM7_Global_Hardness_ev	2.294
PM7_Global_Softness_ev	0.43591979075850046
PM7_Chemical_Potential_ev	-9.449
PM7_Electronigativity_ev	9.449
PM7_Back_Donation_Energy_ev	-0.5735
PM7_Electrophilicity_ev	19.46024433304272
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[[(11~{R})-7-[(2-methoxyphenyl)methyl]-8-oxo-2,7-diaza-5,11-diazoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-11-yl]methyl]benzamide
SMILES	c1ccc(c(c1)CN2C(=O)C3=C(CC[NH+](C3)Cc4ccc(cc4)C(=O)Nc5ccccc5N)N6C2=[NH+]CC6)OC
Canonical_SMILES	COc1ccccc1Cn1c(=O)c2C[N@H+](CCc2n2c1=[NH]CC2)Cc1ccc(cc1)C(=O)Nc1ccccc1N
InChI	1/C31H32N6O3/c1-40-28-9-5-2-6-23(28)19-37-30(39)24-20-35(16-14-27(24)36-17-15-33-31(36)37)18-21-10-12-22(13-11-21)29(38)34-26-8-4-3-7-25(26)32/h2-13H,14-20,32H2,1H3,(H,34,38)/p+2/fC31H34N6O3/h33-35H/q+2
InChI_3D	1S/C31H33N6O3/c1-40-28-9-5-2-6-23(28)19-37-30(39)24-20-35(16-14-27(24)36-17-15-33-31(36)37)18-21-10-12-22(13-11-21)29(38)34-26-8-4-3-7-25(26)32/h2-13,33H,14-20,32H2,1H3,(H,34,38)/p+1
AuxInfo	1/1/N:29,1,2,3,4,7,10,11,12,8,9,5,6,25,26,27,28,30,31,24,14,13,15,19,16,17,20,18,23,21,22,36,32,37,35,33,34,39,38,40/E:(10,11)(12,13)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;d5;s6;s2;s3;s4;s5d6;s8d9;d7;d10;d11s16;d12s15;;d19;s19;;s13;s19;s20;;s25;s26;;s14;s15;d22s26;s20s22s28;s21s22s31;s24s27s30;s16;s17s23;d21;d23;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s31;s31;s36;s36;s37;s32;s35;/rC:6.0707,-2.5022,0;-3.9687,-8.423,0;-2.9836,-8.2504,0;6.9395,-2.007,0;-.6347,-4.3037,0;-2.2662,-3.7134,0;5.2046,-2.0024,0;-.2927,-3.3585,0;-1.9241,-2.7682,0;-4.6151,-7.6601,0;-2.6416,-7.3051,0;6.9422,-1.0018,0;-1.6197,-4.4764,0;-.9357,-2.5859,0;5.2072,-.9972,0;-4.2731,-6.7148,0;-3.2846,-6.5326,0;6.076,-.4918,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;-1.9599,-5.4167,0;.8679,-.4978,0;.8679,1.5134,0;3.817,2.5999,0;0,1.0056,0;2.814,2.4976,0;6.946,1.0059,0;-.5954,-1.6456,0;4.341,-.4975,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;;-4.9196,-5.9519,0;-2.9444,-5.5922,0;2.6037,-1.4989,0;-1.3157,-6.1816,0;6.0786,.5082,0;6.0694,-3.0022,0;-4.1388,-8.8932,0;-2.6621,-8.6333,0;7.3715,-2.2587,0;-.3131,-4.6866,0;-2.7583,-3.8019,0;4.7712,-2.2519,0;.1998,-3.2722,0;-2.2474,-2.3867,0;-5.1072,-7.7485,0;-2.1491,-7.2188,0;7.3766,-.7542,0;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;7.1948,.5723,0;7.3796,1.2548,0;6.6971,1.4396,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;4.0911,-.9306,0;4.5908,-.0644,0;-4.7509,-5.4812,0;-5.4116,-6.0411,0;-3.2665,-5.2098,0;4.7127,1.5719,0;-.4925,.0864,0;
Duplicates	CHEMBL5194529_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194529_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194529_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194529_p7.sdf