CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187785 (2529722)

Formula C₂₄H₃₀N₈O₂

MW 462.55

InChIKey VSVJMVKLKQEZFA-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.6082

PSA 119.62

MR 127.953

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.01557

PM7_Total_Energy_ev -5430.75869

PM7_Electronic_Energy_ev -51538.67974

PM7_Dipole_Debye 3.19392

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.664

PM7_LUMO_Energy_ev -0.398

PM7_COSMO_Area_square_ang 478.37

PM7_COSMO_Volue_cubic_ang 558.25

PM7_Electron_Affinity_ev 0.398

PM7_Ionization_Energy_ev 8.664

PM7_Energy_Gap_ev 8.266

PM7_Global_Hardness_ev 4.133

PM7_Global_Softness_ev 0.24195499637067505

PM7_Chemical_Potential_ev -4.531

PM7_Electronigativity_ev 4.531

PM7_Back_Donation_Energy_ev -1.03325

PM7_Electrophilicity_ev 2.48366331962255

OPENEYE_Name 2-(4-cyclopentyltriazol-1-yl)-~{N}-[2-[[2-(4-cyclopentyltriazol-1-yl)acetyl]amino]phenyl]acetamide

SMILES c1ccc(c(c1)NC(=O)Cn2cc(nn2)C3CCCC3)NC(=O)Cn4cc(nn4)C5CCCC5

Canonical_SMILES O=C(Cn1nnc(c1)C1CCCC1)Nc1ccccc1NC(=O)Cn1nnc(c1)C1CCCC1

InChI 1/C24H30N8O2/c33-23(15-31-13-21(27-29-31)17-7-1-2-8-17)25-19-11-5-6-12-20(19)26-24(34)16-32-14-22(28-30-32)18-9-3-4-10-18/h5-6,11-14,17-18H,1-4,7-10,15-16H2,(H,25,33)(H,26,34)/f/h25-26H

InChI_3D 1S/C24H30N8O2/c33-23(15-31-13-21(27-29-31)17-7-1-2-8-17)25-19-11-5-6-12-20(19)26-24(34)16-32-14-22(28-30-32)18-9-3-4-10-18/h5-6,11-14,17-18H,1-4,7-10,15-16H2,(H,25,33)(H,26,34)

AuxInfo 1/1/N:13,14,15,16,1,2,17,18,19,20,3,4,5,6,23,24,21,22,7,8,9,10,11,12,31,32,25,26,27,28,29,30,33,34/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/gE:(1,2)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;d6;;;;s13;;s15;s13;s14;s15;s16;s9s17s18;s10s19s20;s11;s12;s9;s10;d25;d26;s5s23s27;s6s24s28;s7s11;s8s12;d11;d12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s31;s32;/rC:.8057,5.5909,0;-.0582,6.0946,0;.8072,4.5908,0;-.9294,5.5933,0;;-4.5102,2.5985,0;-.0641,4.0895,0;-.9368,4.5881,0;.3065,-.9518,0;-5.4877,2.388,0;.8042,2.5908,0;-2.6688,4.5906,0;-.0677,-3.8447,0;-1.0638,-3.9498,0;-7.8058,.6172,0;-7.3986,-.2979,0;.1424,-2.8656,0;-1.4709,-3.0315,0;-7.063,1.2888,0;-6.3999,-.1913,0;-.724,-2.3662,0;-6.1972,.7882,0;.8058,1.5908,0;-3.5356,4.0918,0;1.308,-.9518,0;-5.9886,3.2552,0;1.6198,0,0;-5.3203,4.0012,0;.8073,.5908,0;-4.4023,3.5931,0;-.0625,3.0895,0;-1.8035,4.0894,0;1.6695,3.0921,0;-2.6674,5.5906,0;1.2391,5.8402,0;-.0568,6.5946,0;1.2402,4.3408,0;-1.3614,5.8451,0;-.4756,.1543,0;-4.1387,2.2638,0;-.0679,-4.3447,0;.4295,-3.8976,0;-1.5395,-4.1038,0;-.96,-4.4389,0;-8.2387,.367,0;-8.1002,1.0213,0;-7.2942,-.7869,0;-7.8741,-.4526,0;.6178,-3.0206,0;.3459,-2.4089,0;-1.7631,-2.6258,0;-1.9046,-3.2803,0;-7.4349,1.6229,0;-6.7692,1.6934,0;-5.9024,-.2414,0;-6.3984,-.6913,0;-1.0944,-2.0304,0;-5.7212,.6354,0;1.3058,1.5916,0;.3058,1.59,0;-3.785,4.5252,0;-3.2862,3.6585,0;-.4952,2.8388,0;-1.8042,3.5894,0;

Duplicates CHEMBL5187785

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187785.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187785.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187785.sdf

Formula	C₂₄H₃₀N₈O₂
MW	462.55
InChIKey	VSVJMVKLKQEZFA-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.6082
PSA	119.62
MR	127.953
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.01557
PM7_Total_Energy_ev	-5430.75869
PM7_Electronic_Energy_ev	-51538.67974
PM7_Dipole_Debye	3.19392
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.664
PM7_LUMO_Energy_ev	-0.398
PM7_COSMO_Area_square_ang	478.37
PM7_COSMO_Volue_cubic_ang	558.25
PM7_Electron_Affinity_ev	0.398
PM7_Ionization_Energy_ev	8.664
PM7_Energy_Gap_ev	8.266
PM7_Global_Hardness_ev	4.133
PM7_Global_Softness_ev	0.24195499637067505
PM7_Chemical_Potential_ev	-4.531
PM7_Electronigativity_ev	4.531
PM7_Back_Donation_Energy_ev	-1.03325
PM7_Electrophilicity_ev	2.48366331962255
OPENEYE_Name	2-(4-cyclopentyltriazol-1-yl)-~{N}-[2-[[2-(4-cyclopentyltriazol-1-yl)acetyl]amino]phenyl]acetamide
SMILES	c1ccc(c(c1)NC(=O)Cn2cc(nn2)C3CCCC3)NC(=O)Cn4cc(nn4)C5CCCC5
Canonical_SMILES	O=C(Cn1nnc(c1)C1CCCC1)Nc1ccccc1NC(=O)Cn1nnc(c1)C1CCCC1
InChI	1/C24H30N8O2/c33-23(15-31-13-21(27-29-31)17-7-1-2-8-17)25-19-11-5-6-12-20(19)26-24(34)16-32-14-22(28-30-32)18-9-3-4-10-18/h5-6,11-14,17-18H,1-4,7-10,15-16H2,(H,25,33)(H,26,34)/f/h25-26H
InChI_3D	1S/C24H30N8O2/c33-23(15-31-13-21(27-29-31)17-7-1-2-8-17)25-19-11-5-6-12-20(19)26-24(34)16-32-14-22(28-30-32)18-9-3-4-10-18/h5-6,11-14,17-18H,1-4,7-10,15-16H2,(H,25,33)(H,26,34)
AuxInfo	1/1/N:13,14,15,16,1,2,17,18,19,20,3,4,5,6,23,24,21,22,7,8,9,10,11,12,31,32,25,26,27,28,29,30,33,34/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/gE:(1,2)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;d6;;;;s13;;s15;s13;s14;s15;s16;s9s17s18;s10s19s20;s11;s12;s9;s10;d25;d26;s5s23s27;s6s24s28;s7s11;s8s12;d11;d12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s31;s32;/rC:.8057,5.5909,0;-.0582,6.0946,0;.8072,4.5908,0;-.9294,5.5933,0;;-4.5102,2.5985,0;-.0641,4.0895,0;-.9368,4.5881,0;.3065,-.9518,0;-5.4877,2.388,0;.8042,2.5908,0;-2.6688,4.5906,0;-.0677,-3.8447,0;-1.0638,-3.9498,0;-7.8058,.6172,0;-7.3986,-.2979,0;.1424,-2.8656,0;-1.4709,-3.0315,0;-7.063,1.2888,0;-6.3999,-.1913,0;-.724,-2.3662,0;-6.1972,.7882,0;.8058,1.5908,0;-3.5356,4.0918,0;1.308,-.9518,0;-5.9886,3.2552,0;1.6198,0,0;-5.3203,4.0012,0;.8073,.5908,0;-4.4023,3.5931,0;-.0625,3.0895,0;-1.8035,4.0894,0;1.6695,3.0921,0;-2.6674,5.5906,0;1.2391,5.8402,0;-.0568,6.5946,0;1.2402,4.3408,0;-1.3614,5.8451,0;-.4756,.1543,0;-4.1387,2.2638,0;-.0679,-4.3447,0;.4295,-3.8976,0;-1.5395,-4.1038,0;-.96,-4.4389,0;-8.2387,.367,0;-8.1002,1.0213,0;-7.2942,-.7869,0;-7.8741,-.4526,0;.6178,-3.0206,0;.3459,-2.4089,0;-1.7631,-2.6258,0;-1.9046,-3.2803,0;-7.4349,1.6229,0;-6.7692,1.6934,0;-5.9024,-.2414,0;-6.3984,-.6913,0;-1.0944,-2.0304,0;-5.7212,.6354,0;1.3058,1.5916,0;.3058,1.59,0;-3.785,4.5252,0;-3.2862,3.6585,0;-.4952,2.8388,0;-1.8042,3.5894,0;
Duplicates	CHEMBL5187785
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187785.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187785.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187785.sdf