CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194244 (2536841)

Formula C₂₄H₄₀N₄O₅

MW 464.6

InChIKey BKGGFDHGZREEKF-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 33

Number_Rings 1

Number_Bonds 73

Rotat_Bonds 22

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 5.18

logP 4.2587

PSA 112.41

MR 127.488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.92984

PM7_Total_Energy_ev -5708.82203

PM7_Electronic_Energy_ev -53237.17501

PM7_Dipole_Debye 8.96021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.661

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 492.06

PM7_COSMO_Volue_cubic_ang 628.91

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 9.661

PM7_Energy_Gap_ev 9.02

PM7_Global_Hardness_ev 4.51

PM7_Global_Softness_ev 0.22172949002217296

PM7_Chemical_Potential_ev -5.151

PM7_Electronigativity_ev 5.151

PM7_Back_Donation_Energy_ev -1.1275

PM7_Electrophilicity_ev 2.9415522172949

OPENEYE_Name [1-(2-methoxy-2-oxo-ethyl)triazol-4-yl]methyl (~{Z})-4-oxo-4-(tetradecylamino)but-2-enoate

SMILES c1c(nnn1CC(=O)OC)COC(=O)C=CC(=O)NCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCNC(=O)/C=CC(=O)OCc1nnn(c1)CC(=O)OC

InChI 1/C24H40N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-25-22(29)15-16-23(30)33-20-21-18-28(27-26-21)19-24(31)32-2/h15-16,18H,3-14,17,19-20H2,1-2H3,(H,25,29)/f/h25H

InChI_3D 1S/C24H40N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-25-22(29)15-16-23(30)33-20-21-18-28(27-26-21)19-24(31)32-2/h15-16,18H,3-14,17,19-20H2,1-2H3,(H,25,29)/b16-15-

AuxInfo 1/1/N:8,9,12,13,14,15,16,17,18,19,20,21,22,23,3,4,24,1,11,10,2,5,6,7,28,25,26,27,29,30,31,33,32/F:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;s4;;;;s2;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s2;d25;s1s11s26;s5s24;d5;d6;d7;s6s10;s7s9;s1;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:;.3065,-.9518,0;-3.4488,-3.1649,0;-2.4544,-3.2707,0;-4.0377,-3.9731,0;-1.8656,-2.4625,0;.8042,2.5908,0;-13.2759,-15.1827,0;-.0641,4.0895,0;-.2823,-1.76,0;.8058,1.5908,0;-12.687,-14.3745,0;-12.0982,-13.5662,0;-11.5093,-12.758,0;-10.9205,-11.9497,0;-10.3317,-11.1415,0;-9.7428,-10.3332,0;-9.154,-9.525,0;-8.5651,-8.7168,0;-7.9763,-7.9085,0;-7.3874,-7.1003,0;-6.7986,-6.292,0;-6.2097,-5.4838,0;-5.6209,-4.6755,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-5.032,-3.8673,0;-3.6321,-4.8872,0;-2.2711,-1.5484,0;1.6695,3.0921,0;-.8712,-2.5683,0;-.0625,3.0895,0;-.4756,.1543,0;-3.6516,-2.7078,0;-2.2517,-3.7277,0;-12.8718,-15.4771,0;-13.68,-14.8883,0;-13.5703,-15.5868,0;-.5641,4.0887,0;.4359,4.0902,0;-.0648,4.5895,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3058,1.5916,0;.3058,1.59,0;-13.0912,-14.08,0;-12.2829,-14.6689,0;-12.5023,-13.2718,0;-11.6941,-13.8606,0;-11.9135,-12.4636,0;-11.1052,-13.0524,0;-11.3246,-11.6553,0;-10.5164,-12.2442,0;-10.7358,-10.8471,0;-9.9275,-11.4359,0;-10.1469,-10.0388,0;-9.3387,-10.6277,0;-9.5581,-9.2306,0;-8.7498,-9.8194,0;-8.9692,-8.4223,0;-8.161,-9.0112,0;-8.3804,-7.6141,0;-7.5721,-8.2029,0;-7.7915,-6.8058,0;-6.9833,-7.3947,0;-7.2027,-5.9976,0;-6.3945,-6.5864,0;-6.6139,-5.1893,0;-5.8056,-5.7782,0;-6.025,-4.3811,0;-5.2168,-4.9699,0;-5.2348,-3.4102,0;

Duplicates CHEMBL5194244

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194244.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194244.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194244.sdf

Formula	C₂₄H₄₀N₄O₅
MW	464.6
InChIKey	BKGGFDHGZREEKF-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	33
Number_Rings	1
Number_Bonds	73
Rotat_Bonds	22
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	5.18
logP	4.2587
PSA	112.41
MR	127.488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.92984
PM7_Total_Energy_ev	-5708.82203
PM7_Electronic_Energy_ev	-53237.17501
PM7_Dipole_Debye	8.96021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.661
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	492.06
PM7_COSMO_Volue_cubic_ang	628.91
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	9.661
PM7_Energy_Gap_ev	9.02
PM7_Global_Hardness_ev	4.51
PM7_Global_Softness_ev	0.22172949002217296
PM7_Chemical_Potential_ev	-5.151
PM7_Electronigativity_ev	5.151
PM7_Back_Donation_Energy_ev	-1.1275
PM7_Electrophilicity_ev	2.9415522172949
OPENEYE_Name	[1-(2-methoxy-2-oxo-ethyl)triazol-4-yl]methyl (~{Z})-4-oxo-4-(tetradecylamino)but-2-enoate
SMILES	c1c(nnn1CC(=O)OC)COC(=O)C=CC(=O)NCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCNC(=O)/C=CC(=O)OCc1nnn(c1)CC(=O)OC
InChI	1/C24H40N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-25-22(29)15-16-23(30)33-20-21-18-28(27-26-21)19-24(31)32-2/h15-16,18H,3-14,17,19-20H2,1-2H3,(H,25,29)/f/h25H
InChI_3D	1S/C24H40N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-25-22(29)15-16-23(30)33-20-21-18-28(27-26-21)19-24(31)32-2/h15-16,18H,3-14,17,19-20H2,1-2H3,(H,25,29)/b16-15-
AuxInfo	1/1/N:8,9,12,13,14,15,16,17,18,19,20,21,22,23,3,4,24,1,11,10,2,5,6,7,28,25,26,27,29,30,31,33,32/F:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;s4;;;;s2;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s2;d25;s1s11s26;s5s24;d5;d6;d7;s6s10;s7s9;s1;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:;.3065,-.9518,0;-3.4488,-3.1649,0;-2.4544,-3.2707,0;-4.0377,-3.9731,0;-1.8656,-2.4625,0;.8042,2.5908,0;-13.2759,-15.1827,0;-.0641,4.0895,0;-.2823,-1.76,0;.8058,1.5908,0;-12.687,-14.3745,0;-12.0982,-13.5662,0;-11.5093,-12.758,0;-10.9205,-11.9497,0;-10.3317,-11.1415,0;-9.7428,-10.3332,0;-9.154,-9.525,0;-8.5651,-8.7168,0;-7.9763,-7.9085,0;-7.3874,-7.1003,0;-6.7986,-6.292,0;-6.2097,-5.4838,0;-5.6209,-4.6755,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-5.032,-3.8673,0;-3.6321,-4.8872,0;-2.2711,-1.5484,0;1.6695,3.0921,0;-.8712,-2.5683,0;-.0625,3.0895,0;-.4756,.1543,0;-3.6516,-2.7078,0;-2.2517,-3.7277,0;-12.8718,-15.4771,0;-13.68,-14.8883,0;-13.5703,-15.5868,0;-.5641,4.0887,0;.4359,4.0902,0;-.0648,4.5895,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3058,1.5916,0;.3058,1.59,0;-13.0912,-14.08,0;-12.2829,-14.6689,0;-12.5023,-13.2718,0;-11.6941,-13.8606,0;-11.9135,-12.4636,0;-11.1052,-13.0524,0;-11.3246,-11.6553,0;-10.5164,-12.2442,0;-10.7358,-10.8471,0;-9.9275,-11.4359,0;-10.1469,-10.0388,0;-9.3387,-10.6277,0;-9.5581,-9.2306,0;-8.7498,-9.8194,0;-8.9692,-8.4223,0;-8.161,-9.0112,0;-8.3804,-7.6141,0;-7.5721,-8.2029,0;-7.7915,-6.8058,0;-6.9833,-7.3947,0;-7.2027,-5.9976,0;-6.3945,-6.5864,0;-6.6139,-5.1893,0;-5.8056,-5.7782,0;-6.025,-4.3811,0;-5.2168,-4.9699,0;-5.2348,-3.4102,0;
Duplicates	CHEMBL5194244
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194244.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194244.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194244.sdf