CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189064 (2531097)

Formula C₂₅H₃₀N₄O₂

MW 418.54

InChIKey OYUXGMDLDGPRJH-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

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 4.57

logP 4.8175

PSA 69.04

MR 121.06

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.18454

PM7_Total_Energy_ev -4809.11757

PM7_Electronic_Energy_ev -43428.42871

PM7_Dipole_Debye 7.22237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev -0.079

PM7_COSMO_Area_square_ang 451.42

PM7_COSMO_Volue_cubic_ang 535.41

PM7_Electron_Affinity_ev 0.079

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 9.043

PM7_Global_Hardness_ev 4.5215

PM7_Global_Softness_ev 0.22116554240849276

PM7_Chemical_Potential_ev -4.6005

PM7_Electronigativity_ev 4.6005

PM7_Back_Donation_Energy_ev -1.130375

PM7_Electrophilicity_ev 2.3404401470750855

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

SMILES c1ccc(cc1)C(C(=O)NC(c2ccc(cc2)OCC3CCC3)Cn4cc(nn4)C)C

Canonical_SMILES O=C([C@H](c1ccccc1)C)N[C@H](c1ccc(cc1)OCC1CCC1)Cn1nnc(c1)C

InChI 1/C25H30N4O2/c1-18-15-29(28-27-18)16-24(26-25(30)19(2)21-9-4-3-5-10-21)22-11-13-23(14-12-22)31-17-20-7-6-8-20/h3-5,9-15,19-20,24H,6-8,16-17H2,1-2H3,(H,26,30)/f/h26H

InChI_3D 1S/C25H30N4O2/c1-18-15-29(28-27-18)16-24(26-25(30)19(2)21-9-4-3-5-10-21)22-11-13-23(14-12-22)31-17-20-7-6-8-20/h3-5,9-15,19-20,24H,6-8,16-17H2,1-2H3,(H,26,30)/t19-,24-/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,16,17,18,4,5,6,7,8,9,10,23,22,14,24,19,11,12,13,25,15,29,26,27,28,30,31/E:(4,5)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;;;s16;s16;s17s18;s14;;s19;;s11s15s21;s12s23;s14;d26;s10s23s27;s15s25;d15;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s29;/rC:7.066,1.7343,0;6.5671,2.6011,0;6.5698,.8661,0;5.5619,2.5995,0;5.5646,.8645,0;1.6683,4.8396,0;-.0667,4.837,0;1.6668,5.8448,0;-.0682,5.8422,0;;5.0556,1.7313,0;.8016,4.3408,0;.7985,6.3512,0;.3065,-.9518,0;2.3056,1.7271,0;3.5404,10.0964,0;2.6751,9.5951,0;4.0417,9.2312,0;3.1764,8.7298,0;-.2823,-1.76,0;3.3071,.7286,0;1.6622,7.8525,0;.8058,1.5908,0;3.3056,1.7286,0;.8042,2.5908,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;1.8042,2.5923,0;1.8069,.8603,0;.797,7.3512,0;7.566,1.7351,0;6.8171,3.0341,0;6.8211,.4338,0;5.3126,3.0329,0;5.3165,.4304,0;2.1013,4.5897,0;-.499,4.5857,0;2.1001,6.0942,0;-.5024,6.0902,0;-.4756,.1543,0;3.973,10.3471,0;3.2897,10.529,0;2.4244,10.0277,0;2.2425,9.3444,0;4.2924,8.7985,0;4.4743,9.4818,0;3.4271,8.2972,0;.1218,-2.0545,0;-.6865,-1.4656,0;-.5768,-2.1642,0;2.8071,.7278,0;3.8071,.7294,0;3.3079,.2286,0;1.4116,8.2851,0;1.9129,7.4199,0;1.3058,1.5916,0;.3058,1.59,0;3.3048,2.2286,0;.3042,2.59,0;2.0536,3.0257,0;

Duplicates CHEMBL5189064

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189064.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189064.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189064.sdf

Formula	C₂₅H₃₀N₄O₂
MW	418.54
InChIKey	OYUXGMDLDGPRJH-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
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	4.57
logP	4.8175
PSA	69.04
MR	121.06
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.18454
PM7_Total_Energy_ev	-4809.11757
PM7_Electronic_Energy_ev	-43428.42871
PM7_Dipole_Debye	7.22237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	-0.079
PM7_COSMO_Area_square_ang	451.42
PM7_COSMO_Volue_cubic_ang	535.41
PM7_Electron_Affinity_ev	0.079
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	9.043
PM7_Global_Hardness_ev	4.5215
PM7_Global_Softness_ev	0.22116554240849276
PM7_Chemical_Potential_ev	-4.6005
PM7_Electronigativity_ev	4.6005
PM7_Back_Donation_Energy_ev	-1.130375
PM7_Electrophilicity_ev	2.3404401470750855
OPENEYE_Name	(2~{S})-~{N}-[(1~{R})-1-[4-(cyclobutylmethoxy)phenyl]-2-(4-methyltriazol-1-yl)ethyl]-2-phenyl-propanamide
SMILES	c1ccc(cc1)C(C(=O)NC(c2ccc(cc2)OCC3CCC3)Cn4cc(nn4)C)C
Canonical_SMILES	O=C([C@H](c1ccccc1)C)N[C@H](c1ccc(cc1)OCC1CCC1)Cn1nnc(c1)C
InChI	1/C25H30N4O2/c1-18-15-29(28-27-18)16-24(26-25(30)19(2)21-9-4-3-5-10-21)22-11-13-23(14-12-22)31-17-20-7-6-8-20/h3-5,9-15,19-20,24H,6-8,16-17H2,1-2H3,(H,26,30)/f/h26H
InChI_3D	1S/C25H30N4O2/c1-18-15-29(28-27-18)16-24(26-25(30)19(2)21-9-4-3-5-10-21)22-11-13-23(14-12-22)31-17-20-7-6-8-20/h3-5,9-15,19-20,24H,6-8,16-17H2,1-2H3,(H,26,30)/t19-,24-/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,16,17,18,4,5,6,7,8,9,10,23,22,14,24,19,11,12,13,25,15,29,26,27,28,30,31/E:(4,5)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;;;s16;s16;s17s18;s14;;s19;;s11s15s21;s12s23;s14;d26;s10s23s27;s15s25;d15;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s29;/rC:7.066,1.7343,0;6.5671,2.6011,0;6.5698,.8661,0;5.5619,2.5995,0;5.5646,.8645,0;1.6683,4.8396,0;-.0667,4.837,0;1.6668,5.8448,0;-.0682,5.8422,0;;5.0556,1.7313,0;.8016,4.3408,0;.7985,6.3512,0;.3065,-.9518,0;2.3056,1.7271,0;3.5404,10.0964,0;2.6751,9.5951,0;4.0417,9.2312,0;3.1764,8.7298,0;-.2823,-1.76,0;3.3071,.7286,0;1.6622,7.8525,0;.8058,1.5908,0;3.3056,1.7286,0;.8042,2.5908,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;1.8042,2.5923,0;1.8069,.8603,0;.797,7.3512,0;7.566,1.7351,0;6.8171,3.0341,0;6.8211,.4338,0;5.3126,3.0329,0;5.3165,.4304,0;2.1013,4.5897,0;-.499,4.5857,0;2.1001,6.0942,0;-.5024,6.0902,0;-.4756,.1543,0;3.973,10.3471,0;3.2897,10.529,0;2.4244,10.0277,0;2.2425,9.3444,0;4.2924,8.7985,0;4.4743,9.4818,0;3.4271,8.2972,0;.1218,-2.0545,0;-.6865,-1.4656,0;-.5768,-2.1642,0;2.8071,.7278,0;3.8071,.7294,0;3.3079,.2286,0;1.4116,8.2851,0;1.9129,7.4199,0;1.3058,1.5916,0;.3058,1.59,0;3.3048,2.2286,0;.3042,2.59,0;2.0536,3.0257,0;
Duplicates	CHEMBL5189064
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189064.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189064.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189064.sdf