CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198138_p7 (2541046)

Formula C₂₉H₃₁N₇O₂

MW 509.61

InChIKey SNIGAMLXDXHPKR-LZHWRZIBNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.7

logP 2.8563

PSA 123.23

MR 155.411

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 400.49784

PM7_Total_Energy_ev -5858.05252

PM7_Electronic_Energy_ev -55275.79284

PM7_Dipole_Debye 28.50048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.783

PM7_LUMO_Energy_ev -7.522

PM7_COSMO_Area_square_ang 518.23

PM7_COSMO_Volue_cubic_ang 609.86

PM7_Electron_Affinity_ev 7.522

PM7_Ionization_Energy_ev 11.783

PM7_Energy_Gap_ev 4.261

PM7_Global_Hardness_ev 2.1305

PM7_Global_Softness_ev 0.4693733865289838

PM7_Chemical_Potential_ev -9.6525

PM7_Electronigativity_ev 9.6525

PM7_Back_Donation_Energy_ev -0.532625

PM7_Electrophilicity_ev 21.86593669326449

OPENEYE_Name ~{N}-(2-aminophenyl)-4-[[(11~{R})-8-oxo-7-(3-pyridylmethyl)-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)N)NC(=O)c2ccc(cc2)C[NH+]3CC4=C(CC3)N5C(=[NH+]CC5)N(C4=O)Cc6cccnc6

Canonical_SMILES O=C(c1ccc(cc1)C[N@H+]1CCc2c(C1)c(=O)n(c1=[NH]CCn21)Cc1cccnc1)Nc1ccccc1N

InChI 1/C29H29N7O2/c30-24-5-1-2-6-25(24)33-27(37)22-9-7-20(8-10-22)17-34-14-11-26-23(19-34)28(38)36(29-32-13-15-35(26)29)18-21-4-3-12-31-16-21/h1-10,12,16H,11,13-15,17-19,30H2,(H,33,37)/p+2/fC29H31N7O2/h32-34H/q+2

InChI_3D 1S/C29H30N7O2/c30-24-5-1-2-6-25(24)33-27(37)22-9-7-20(8-10-22)17-34-14-11-26-23(19-34)28(38)36(29-32-13-15-35(26)29)18-21-4-3-12-31-16-21/h1-10,12,16,32H,11,13-15,17-19,30H2,(H,33,37)/p+1

AuxInfo 1/1/N:1,2,3,6,9,10,7,8,4,5,24,11,25,26,27,12,28,29,23,14,15,13,18,16,17,19,22,20,21,35,30,31,36,34,32,33,38,37/E:(7,8)(9,10)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;s1;s2;s3;;s4d5;s7d8;s6d12;d9;d10s16;;d18;s18;;s13;s18;s19;;s24;s25;s14;s15;d11s12;d21s25;s19s21s27;s20s21s29;s23s26s28;s16;s17s22;d20;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s35;s35;s36;s31;s34;/rC:-3.9687,-8.423,0;-2.9836,-8.2504,0;6.9422,-.9941,0;-.6347,-4.3037,0;-2.2662,-3.7134,0;6.0738,-.4982,0;-.2927,-3.3585,0;-1.9241,-2.7682,0;-4.6151,-7.6601,0;-2.6416,-7.3051,0;6.944,-1.9993,0;5.209,-2.0024,0;-1.6197,-4.4764,0;-.9357,-2.5859,0;5.2072,-.9972,0;-4.2731,-6.7148,0;-3.2846,-6.5326,0;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;-.5954,-1.6456,0;4.341,-.4975,0;6.0774,-2.5086,0;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;-4.1388,-8.8932,0;-2.6621,-8.6333,0;7.3744,-.7427,0;-.3131,-4.6866,0;-2.7583,-3.8019,0;6.0729,.0018,0;.1998,-3.2722,0;-2.2474,-2.3867,0;-5.1072,-7.7485,0;-2.1491,-7.2188,0;7.3782,-2.2473,0;4.7757,-2.2519,0;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;-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 CHEMBL5198138_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198138_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198138_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198138_p7.sdf

Formula	C₂₉H₃₁N₇O₂
MW	509.61
InChIKey	SNIGAMLXDXHPKR-LZHWRZIBNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.7
logP	2.8563
PSA	123.23
MR	155.411
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	400.49784
PM7_Total_Energy_ev	-5858.05252
PM7_Electronic_Energy_ev	-55275.79284
PM7_Dipole_Debye	28.50048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.783
PM7_LUMO_Energy_ev	-7.522
PM7_COSMO_Area_square_ang	518.23
PM7_COSMO_Volue_cubic_ang	609.86
PM7_Electron_Affinity_ev	7.522
PM7_Ionization_Energy_ev	11.783
PM7_Energy_Gap_ev	4.261
PM7_Global_Hardness_ev	2.1305
PM7_Global_Softness_ev	0.4693733865289838
PM7_Chemical_Potential_ev	-9.6525
PM7_Electronigativity_ev	9.6525
PM7_Back_Donation_Energy_ev	-0.532625
PM7_Electrophilicity_ev	21.86593669326449
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[[(11~{R})-8-oxo-7-(3-pyridylmethyl)-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)N)NC(=O)c2ccc(cc2)C[NH+]3CC4=C(CC3)N5C(=[NH+]CC5)N(C4=O)Cc6cccnc6
Canonical_SMILES	O=C(c1ccc(cc1)C[N@H+]1CCc2c(C1)c(=O)n(c1=[NH]CCn21)Cc1cccnc1)Nc1ccccc1N
InChI	1/C29H29N7O2/c30-24-5-1-2-6-25(24)33-27(37)22-9-7-20(8-10-22)17-34-14-11-26-23(19-34)28(38)36(29-32-13-15-35(26)29)18-21-4-3-12-31-16-21/h1-10,12,16H,11,13-15,17-19,30H2,(H,33,37)/p+2/fC29H31N7O2/h32-34H/q+2
InChI_3D	1S/C29H30N7O2/c30-24-5-1-2-6-25(24)33-27(37)22-9-7-20(8-10-22)17-34-14-11-26-23(19-34)28(38)36(29-32-13-15-35(26)29)18-21-4-3-12-31-16-21/h1-10,12,16,32H,11,13-15,17-19,30H2,(H,33,37)/p+1
AuxInfo	1/1/N:1,2,3,6,9,10,7,8,4,5,24,11,25,26,27,12,28,29,23,14,15,13,18,16,17,19,22,20,21,35,30,31,36,34,32,33,38,37/E:(7,8)(9,10)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;s1;s2;s3;;s4d5;s7d8;s6d12;d9;d10s16;;d18;s18;;s13;s18;s19;;s24;s25;s14;s15;d11s12;d21s25;s19s21s27;s20s21s29;s23s26s28;s16;s17s22;d20;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s35;s35;s36;s31;s34;/rC:-3.9687,-8.423,0;-2.9836,-8.2504,0;6.9422,-.9941,0;-.6347,-4.3037,0;-2.2662,-3.7134,0;6.0738,-.4982,0;-.2927,-3.3585,0;-1.9241,-2.7682,0;-4.6151,-7.6601,0;-2.6416,-7.3051,0;6.944,-1.9993,0;5.209,-2.0024,0;-1.6197,-4.4764,0;-.9357,-2.5859,0;5.2072,-.9972,0;-4.2731,-6.7148,0;-3.2846,-6.5326,0;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;-.5954,-1.6456,0;4.341,-.4975,0;6.0774,-2.5086,0;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;-4.1388,-8.8932,0;-2.6621,-8.6333,0;7.3744,-.7427,0;-.3131,-4.6866,0;-2.7583,-3.8019,0;6.0729,.0018,0;.1998,-3.2722,0;-2.2474,-2.3867,0;-5.1072,-7.7485,0;-2.1491,-7.2188,0;7.3782,-2.2473,0;4.7757,-2.2519,0;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;-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	CHEMBL5198138_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198138_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198138_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198138_p7.sdf