CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196197_p0 (2538950)

Formula C₂₇H₃₂N₄O

MW 428.58

InChIKey CNGLCVWIWAOMLK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 3.9558

PSA 41.37

MR 137.391

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.58535

PM7_Total_Energy_ev -4787.63557

PM7_Electronic_Energy_ev -42797.5386

PM7_Dipole_Debye 9.03436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.618

PM7_LUMO_Energy_ev -0.164

PM7_COSMO_Area_square_ang 468.85

PM7_COSMO_Volue_cubic_ang 546.19

PM7_Electron_Affinity_ev 0.164

PM7_Ionization_Energy_ev 8.618

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev -4.391

PM7_Electronigativity_ev 4.391

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 2.2806814525668324

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

SMILES c1ccc(cc1)CCCCN2Cc3c(n4c(nc3=O)N(CC4)Cc5ccccc5C)CC2

Canonical_SMILES Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(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

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

AuxInfo 1/0/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)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-6.0662,-3.5138,0;-6.0705,-2.5138,0;-5.2009,-4.0151,0;8.144,.8307,0;7.4745,.0878,0;-5.2007,-2.01,0;-4.3311,-3.5113,0;7.8409,1.7837,0;6.492,.3001,0;-4.3266,-2.5061,0;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;-3.4613,-2.0049,0;5.2015,1.4663,0;-2.5959,-1.5037,0;-1.7306,-1.0025,0;-.8653,-.5012,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;-6.4989,-3.7644,0;-6.5042,-2.265,0;-5.2009,-4.5151,0;8.6327,.7251,0;7.6281,-.388,0;-5.2029,-1.51,0;-3.8984,-3.7619,0;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;-3.7119,-1.5723,0;-3.2106,-2.4376,0;5.0959,.9776,0;5.307,1.9551,0;-2.8466,-1.071,0;-2.3453,-1.9363,0;-1.9812,-.5698,0;-1.48,-1.4351,0;-1.1159,-.0686,0;-.6147,-.9339,0;

Duplicates CHEMBL5196197_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196197_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196197_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196197_p0.sdf

Formula	C₂₇H₃₂N₄O
MW	428.58
InChIKey	CNGLCVWIWAOMLK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	3.9558
PSA	41.37
MR	137.391
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.58535
PM7_Total_Energy_ev	-4787.63557
PM7_Electronic_Energy_ev	-42797.5386
PM7_Dipole_Debye	9.03436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.618
PM7_LUMO_Energy_ev	-0.164
PM7_COSMO_Area_square_ang	468.85
PM7_COSMO_Volue_cubic_ang	546.19
PM7_Electron_Affinity_ev	0.164
PM7_Ionization_Energy_ev	8.618
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	-4.391
PM7_Electronigativity_ev	4.391
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	2.2806814525668324
OPENEYE_Name	(11~{S})-5-(o-tolylmethyl)-11-(4-phenylbutyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
SMILES	c1ccc(cc1)CCCCN2Cc3c(n4c(nc3=O)N(CC4)Cc5ccccc5C)CC2
Canonical_SMILES	Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(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
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
AuxInfo	1/0/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)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-6.0662,-3.5138,0;-6.0705,-2.5138,0;-5.2009,-4.0151,0;8.144,.8307,0;7.4745,.0878,0;-5.2007,-2.01,0;-4.3311,-3.5113,0;7.8409,1.7837,0;6.492,.3001,0;-4.3266,-2.5061,0;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;-3.4613,-2.0049,0;5.2015,1.4663,0;-2.5959,-1.5037,0;-1.7306,-1.0025,0;-.8653,-.5012,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;-6.4989,-3.7644,0;-6.5042,-2.265,0;-5.2009,-4.5151,0;8.6327,.7251,0;7.6281,-.388,0;-5.2029,-1.51,0;-3.8984,-3.7619,0;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;-3.7119,-1.5723,0;-3.2106,-2.4376,0;5.0959,.9776,0;5.307,1.9551,0;-2.8466,-1.071,0;-2.3453,-1.9363,0;-1.9812,-.5698,0;-1.48,-1.4351,0;-1.1159,-.0686,0;-.6147,-.9339,0;
Duplicates	CHEMBL5196197_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196197_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196197_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196197_p0.sdf