CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196197_p7 (2538951)

Formula C₂₇H₃₃N₄O

MW 429.58

InChIKey CNGLCVWIWAOMLK-YPBSBJTONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 4.17

PSA 42.57

MR 138.354

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.96556

PM7_Total_Energy_ev -4795.08037

PM7_Electronic_Energy_ev -43327.50428

PM7_Dipole_Debye 10.40081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.406

PM7_LUMO_Energy_ev -3.635

PM7_COSMO_Area_square_ang 471.61

PM7_COSMO_Volue_cubic_ang 550.55

PM7_Electron_Affinity_ev 3.635

PM7_Ionization_Energy_ev 11.406

PM7_Energy_Gap_ev 7.771

PM7_Global_Hardness_ev 3.8855

PM7_Global_Softness_ev 0.2573671342169605

PM7_Chemical_Potential_ev -7.5205

PM7_Electronigativity_ev 7.5205

PM7_Back_Donation_Energy_ev -0.971375

PM7_Electrophilicity_ev 7.278074926006949

OPENEYE_Name (11~{S})-5-(o-tolylmethyl)-11-(4-phenylbutyl)-2,5,7-triaza-11-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one

SMILES c1ccc(cc1)CCCC[NH+]2Cc3c(n4c(nc3=O)N(CC4)Cc5ccccc5C)CC2

Canonical_SMILES Cc1ccccc1CN1CCn2c1nc(=O)c1c2CC[N@@H+](C1)CCCCc1ccccc1

InChI 1/C27H32N4O/c1-21-9-5-6-13-23(21)19-30-17-18-31-25-14-16-29(20-24(25)26(32)28-27(30)31)15-8-7-12-22-10-3-2-4-11-22/h2-6,9-11,13H,7-8,12,14-20H2,1H3/p+1/fC27H33N4O/h29H/q+1

InChI_3D 1S/C27H32N4O/c1-21-9-5-6-13-23(21)19-30-17-18-31-25-14-16-29(20-24(25)26(32)28-27(30)31)15-8-7-12-22-10-3-2-4-11-22/h2-6,9-11,13H,7-8,12,14-20H2,1H3/p+1

AuxInfo 1/1/N:22,1,2,3,4,5,25,26,8,6,7,23,9,18,27,19,21,20,24,17,11,10,12,13,14,15,16,28,31,30,29,32/E:(3,4)(10,11)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;d13;s13;;s13;s14;s18;;s20;s11;s10;s12;s23;s25;s26;s15d16;s14s16s20;s16s21s24;s17s19s27;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:-2.6404,-7.2974,0;-3.2869,-6.5344,0;-1.6554,-7.1247,0;8.144,.8307,0;7.4745,.0878,0;-2.9449,-5.5892,0;-1.3134,-6.1795,0;7.8409,1.7837,0;6.492,.3001,0;-1.9564,-5.4069,0;6.8583,1.9959,0;6.1789,1.2552,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;6.5553,2.9489,0;-1.6161,-4.4666,0;5.2015,1.4663,0;-1.2759,-3.5263,0;-.9357,-2.5859,0;-.5954,-1.6456,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;-2.8105,-7.7676,0;-3.779,-6.6229,0;-1.3338,-7.5076,0;8.6327,.7251,0;7.6281,-.388,0;-3.2681,-5.2077,0;-.8209,-6.0932,0;8.1772,2.1537,0;6.1573,-.0714,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;6.0788,2.7974,0;7.0318,3.1004,0;6.4038,3.4254,0;-2.0863,-4.2965,0;-1.146,-4.6367,0;5.0959,.9776,0;5.307,1.9551,0;-1.7461,-3.3562,0;-.8057,-3.6964,0;-1.4058,-2.4158,0;-.4655,-2.7561,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;-.4925,.0864,0;

Duplicates CHEMBL5196197_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196197_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196197_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196197_p7.sdf

Formula	C₂₇H₃₃N₄O
MW	429.58
InChIKey	CNGLCVWIWAOMLK-YPBSBJTONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	4.17
PSA	42.57
MR	138.354
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.96556
PM7_Total_Energy_ev	-4795.08037
PM7_Electronic_Energy_ev	-43327.50428
PM7_Dipole_Debye	10.40081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.406
PM7_LUMO_Energy_ev	-3.635
PM7_COSMO_Area_square_ang	471.61
PM7_COSMO_Volue_cubic_ang	550.55
PM7_Electron_Affinity_ev	3.635
PM7_Ionization_Energy_ev	11.406
PM7_Energy_Gap_ev	7.771
PM7_Global_Hardness_ev	3.8855
PM7_Global_Softness_ev	0.2573671342169605
PM7_Chemical_Potential_ev	-7.5205
PM7_Electronigativity_ev	7.5205
PM7_Back_Donation_Energy_ev	-0.971375
PM7_Electrophilicity_ev	7.278074926006949
OPENEYE_Name	(11~{S})-5-(o-tolylmethyl)-11-(4-phenylbutyl)-2,5,7-triaza-11-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
SMILES	c1ccc(cc1)CCCC[NH+]2Cc3c(n4c(nc3=O)N(CC4)Cc5ccccc5C)CC2
Canonical_SMILES	Cc1ccccc1CN1CCn2c1nc(=O)c1c2CC[N@@H+](C1)CCCCc1ccccc1
InChI	1/C27H32N4O/c1-21-9-5-6-13-23(21)19-30-17-18-31-25-14-16-29(20-24(25)26(32)28-27(30)31)15-8-7-12-22-10-3-2-4-11-22/h2-6,9-11,13H,7-8,12,14-20H2,1H3/p+1/fC27H33N4O/h29H/q+1
InChI_3D	1S/C27H32N4O/c1-21-9-5-6-13-23(21)19-30-17-18-31-25-14-16-29(20-24(25)26(32)28-27(30)31)15-8-7-12-22-10-3-2-4-11-22/h2-6,9-11,13H,7-8,12,14-20H2,1H3/p+1
AuxInfo	1/1/N:22,1,2,3,4,5,25,26,8,6,7,23,9,18,27,19,21,20,24,17,11,10,12,13,14,15,16,28,31,30,29,32/E:(3,4)(10,11)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;d13;s13;;s13;s14;s18;;s20;s11;s10;s12;s23;s25;s26;s15d16;s14s16s20;s16s21s24;s17s19s27;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:-2.6404,-7.2974,0;-3.2869,-6.5344,0;-1.6554,-7.1247,0;8.144,.8307,0;7.4745,.0878,0;-2.9449,-5.5892,0;-1.3134,-6.1795,0;7.8409,1.7837,0;6.492,.3001,0;-1.9564,-5.4069,0;6.8583,1.9959,0;6.1789,1.2552,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;6.5553,2.9489,0;-1.6161,-4.4666,0;5.2015,1.4663,0;-1.2759,-3.5263,0;-.9357,-2.5859,0;-.5954,-1.6456,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;-2.8105,-7.7676,0;-3.779,-6.6229,0;-1.3338,-7.5076,0;8.6327,.7251,0;7.6281,-.388,0;-3.2681,-5.2077,0;-.8209,-6.0932,0;8.1772,2.1537,0;6.1573,-.0714,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;6.0788,2.7974,0;7.0318,3.1004,0;6.4038,3.4254,0;-2.0863,-4.2965,0;-1.146,-4.6367,0;5.0959,.9776,0;5.307,1.9551,0;-1.7461,-3.3562,0;-.8057,-3.6964,0;-1.4058,-2.4158,0;-.4655,-2.7561,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;-.4925,.0864,0;
Duplicates	CHEMBL5196197_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196197_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196197_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196197_p7.sdf