CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199510 (2542482)

Formula C₂₄H₂₈N₄O₂

MW 404.51

InChIKey KNSTXCZUQBKRMN-LELJVTLKNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 4.5091

PSA 69.04

MR 116.094

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.74776

PM7_Total_Energy_ev -4659.27218

PM7_Electronic_Energy_ev -41230.93122

PM7_Dipole_Debye 6.67347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.16

PM7_LUMO_Energy_ev -0.101

PM7_COSMO_Area_square_ang 434.32

PM7_COSMO_Volue_cubic_ang 520.31

PM7_Electron_Affinity_ev 0.101

PM7_Ionization_Energy_ev 9.16

PM7_Energy_Gap_ev 9.059

PM7_Global_Hardness_ev 4.5295

PM7_Global_Softness_ev 0.22077491996909152

PM7_Chemical_Potential_ev -4.6305

PM7_Electronigativity_ev 4.6305

PM7_Back_Donation_Energy_ev -1.132375

PM7_Electrophilicity_ev 2.366876062479302

OPENEYE_Name (2~{S})-~{N}-[(1~{R})-1-[4-(cyclobutylmethoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethyl]-2-phenyl-propanamide

SMILES c1ccc(cc1)C(C(=O)NC(c2ccc(cc2)OCC3CCC3)Cn4cncn4)C

Canonical_SMILES C[C@@H](c1ccccc1)C(=O)N[C@H](c1ccc(cc1)OCC1CCC1)Cn1ncnc1

InChI 1/C24H28N4O2/c1-18(20-8-3-2-4-9-20)24(29)27-23(14-28-17-25-16-26-28)21-10-12-22(13-11-21)30-15-19-6-5-7-19/h2-4,8-13,16-19,23H,5-7,14-15H2,1H3,(H,27,29)/f/h27H

InChI_3D 1S/C24H28N4O2/c1-18(20-8-3-2-4-9-20)24(29)27-23(14-28-17-25-16-26-28)21-10-12-22(13-11-21)30-15-19-6-5-7-19/h2-4,8-13,16-19,23H,5-7,14-15H2,1H3,(H,27,29)/t18-,23-/m0/s1

AuxInfo 1/1/N:20,1,2,3,16,17,18,4,5,6,7,8,9,22,21,10,11,23,19,12,13,14,24,15,25,26,28,27,29,30/E:(3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;s6d7;s8d9;;;s16;s16;s17s18;;s19;;s12s15s20;s13s22;s10d11;d10;s11s22s26;s15s24;d15;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s28;/rC:-6.764,3.417,0;-6.2651,2.5503,0;-6.2678,4.2853,0;-5.2599,2.5518,0;-5.2626,4.2868,0;1.7413,5.1635,0;1.7439,3.4285,0;2.7465,5.1651,0;2.7491,3.4301,0;;-1.308,.9518,0;-4.7536,3.4201,0;1.2451,4.2953,0;3.2555,4.2983,0;-2.0036,3.4243,0;6.9923,7.0517,0;6.4936,6.1849,0;6.1255,7.5503,0;5.6269,6.6835,0;-3.0051,4.4228,0;4.7542,5.1667,0;-.5034,3.2926,0;-3.0036,3.4228,0;-.5049,4.2926,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-1.5049,4.2911,0;-1.5023,2.559,0;4.2555,4.2999,0;-7.264,3.4162,0;-6.5151,2.1172,0;-6.5191,4.7175,0;-5.0106,2.1184,0;-5.0145,4.7209,0;1.49,5.5958,0;1.494,2.9955,0;2.9945,5.5992,0;2.9985,2.9967,0;.2934,-.4049,0;-1.7836,1.1061,0;7.2417,7.485,0;7.4257,6.8023,0;6.927,5.9355,0;6.2443,5.7515,0;5.6921,7.7997,0;6.3749,7.9837,0;5.1935,6.9329,0;-2.5051,4.4235,0;-3.5051,4.422,0;-3.0059,4.9227,0;5.1876,4.9173,0;4.3208,5.416,0;-.0034,3.2934,0;-1.0034,3.2918,0;-3.0028,2.9228,0;-.5057,4.7926,0;-1.7556,4.7237,0;

Duplicates CHEMBL5199510

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199510.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199510.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199510.sdf

Formula	C₂₄H₂₈N₄O₂
MW	404.51
InChIKey	KNSTXCZUQBKRMN-LELJVTLKNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	4.5091
PSA	69.04
MR	116.094
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.74776
PM7_Total_Energy_ev	-4659.27218
PM7_Electronic_Energy_ev	-41230.93122
PM7_Dipole_Debye	6.67347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.16
PM7_LUMO_Energy_ev	-0.101
PM7_COSMO_Area_square_ang	434.32
PM7_COSMO_Volue_cubic_ang	520.31
PM7_Electron_Affinity_ev	0.101
PM7_Ionization_Energy_ev	9.16
PM7_Energy_Gap_ev	9.059
PM7_Global_Hardness_ev	4.5295
PM7_Global_Softness_ev	0.22077491996909152
PM7_Chemical_Potential_ev	-4.6305
PM7_Electronigativity_ev	4.6305
PM7_Back_Donation_Energy_ev	-1.132375
PM7_Electrophilicity_ev	2.366876062479302
OPENEYE_Name	(2~{S})-~{N}-[(1~{R})-1-[4-(cyclobutylmethoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethyl]-2-phenyl-propanamide
SMILES	c1ccc(cc1)C(C(=O)NC(c2ccc(cc2)OCC3CCC3)Cn4cncn4)C
Canonical_SMILES	C[C@@H](c1ccccc1)C(=O)N[C@H](c1ccc(cc1)OCC1CCC1)Cn1ncnc1
InChI	1/C24H28N4O2/c1-18(20-8-3-2-4-9-20)24(29)27-23(14-28-17-25-16-26-28)21-10-12-22(13-11-21)30-15-19-6-5-7-19/h2-4,8-13,16-19,23H,5-7,14-15H2,1H3,(H,27,29)/f/h27H
InChI_3D	1S/C24H28N4O2/c1-18(20-8-3-2-4-9-20)24(29)27-23(14-28-17-25-16-26-28)21-10-12-22(13-11-21)30-15-19-6-5-7-19/h2-4,8-13,16-19,23H,5-7,14-15H2,1H3,(H,27,29)/t18-,23-/m0/s1
AuxInfo	1/1/N:20,1,2,3,16,17,18,4,5,6,7,8,9,22,21,10,11,23,19,12,13,14,24,15,25,26,28,27,29,30/E:(3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;s6d7;s8d9;;;s16;s16;s17s18;;s19;;s12s15s20;s13s22;s10d11;d10;s11s22s26;s15s24;d15;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s28;/rC:-6.764,3.417,0;-6.2651,2.5503,0;-6.2678,4.2853,0;-5.2599,2.5518,0;-5.2626,4.2868,0;1.7413,5.1635,0;1.7439,3.4285,0;2.7465,5.1651,0;2.7491,3.4301,0;;-1.308,.9518,0;-4.7536,3.4201,0;1.2451,4.2953,0;3.2555,4.2983,0;-2.0036,3.4243,0;6.9923,7.0517,0;6.4936,6.1849,0;6.1255,7.5503,0;5.6269,6.6835,0;-3.0051,4.4228,0;4.7542,5.1667,0;-.5034,3.2926,0;-3.0036,3.4228,0;-.5049,4.2926,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-1.5049,4.2911,0;-1.5023,2.559,0;4.2555,4.2999,0;-7.264,3.4162,0;-6.5151,2.1172,0;-6.5191,4.7175,0;-5.0106,2.1184,0;-5.0145,4.7209,0;1.49,5.5958,0;1.494,2.9955,0;2.9945,5.5992,0;2.9985,2.9967,0;.2934,-.4049,0;-1.7836,1.1061,0;7.2417,7.485,0;7.4257,6.8023,0;6.927,5.9355,0;6.2443,5.7515,0;5.6921,7.7997,0;6.3749,7.9837,0;5.1935,6.9329,0;-2.5051,4.4235,0;-3.5051,4.422,0;-3.0059,4.9227,0;5.1876,4.9173,0;4.3208,5.416,0;-.0034,3.2934,0;-1.0034,3.2918,0;-3.0028,2.9228,0;-.5057,4.7926,0;-1.7556,4.7237,0;
Duplicates	CHEMBL5199510
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199510.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199510.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199510.sdf