CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192812 (2535252)

Formula C₃₀H₄₀N₄O₂

MW 488.67

InChIKey VSXFNPKZHGOVPP-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 15

Unbranched_Chain 6

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 1

XLogP3 0

XLogP 6.91

logP 6.6319

PSA 69.04

MR 145.095

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.41753

PM7_Total_Energy_ev -5558.81821

PM7_Electronic_Energy_ev -56843.87034

PM7_Dipole_Debye 9.29161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev -0.136

PM7_COSMO_Area_square_ang 513.88

PM7_COSMO_Volue_cubic_ang 675.09

PM7_Electron_Affinity_ev 0.136

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 8.918

PM7_Global_Hardness_ev 4.459

PM7_Global_Softness_ev 0.22426553038797936

PM7_Chemical_Potential_ev -4.595

PM7_Electronigativity_ev 4.595

PM7_Back_Donation_Energy_ev -1.11475

PM7_Electrophilicity_ev 2.367574007625028

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

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

Canonical_SMILES CCCCCCc1nnn(c1)C[C@@H](c1ccc(cc1)OCC1CCC1)NC(=O)[C@H](c1ccccc1)C

InChI 1/C30H40N4O2/c1-3-4-5-9-15-27-20-34(33-32-27)21-29(31-30(35)23(2)25-13-7-6-8-14-25)26-16-18-28(19-17-26)36-22-24-11-10-12-24/h6-8,13-14,16-20,23-24,29H,3-5,9-12,15,21-22H2,1-2H3,(H,31,35)/f/h31H

InChI_3D 1S/C30H40N4O2/c1-3-4-5-9-15-27-20-34(33-32-27)21-29(31-30(35)23(2)25-13-7-6-8-14-25)26-16-18-28(19-17-26)36-22-24-11-10-12-24/h6-8,13-14,16-20,23-24,29H,3-5,9-12,15,21-22H2,1-2H3,(H,31,35)/t23-,29-/m0/s1

AuxInfo 1/1/N:20,21,24,26,27,1,2,3,25,16,17,18,4,5,22,6,7,8,9,10,28,23,29,19,11,12,14,13,30,15,34,31,32,33,35,36/E:(7,8)(11,12)(13,14)(16,17)(18,19)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;;;s16;s16;s17s18;;;s14;s19;s20;s22;s24;s25s26;;s11s15s21;s12s28;s14;d31;s10s28s32;s15s30;d15;s13s23;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;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s34;/rC:-5.456,2.4652,0;-4.9598,3.3335,0;-4.9571,1.5985,0;-3.9546,3.335,0;-3.9519,1.6,0;1.6672,5.5896,0;-.0678,5.587,0;1.6656,6.5948,0;-.0694,6.5922,0;;-3.4456,2.4683,0;.8004,5.0908,0;.7973,7.1012,0;.3065,-.9518,0;-.6956,2.4725,0;3.5392,10.8464,0;2.674,10.3451,0;4.0405,9.9812,0;3.1753,9.4798,0;-3.2266,-5.8013,0;-1.694,1.471,0;-.2823,-1.76,0;1.6611,8.6025,0;-2.6377,-4.993,0;-.8712,-2.5683,0;-2.0489,-4.1848,0;-1.46,-3.3765,0;.8046,2.3408,0;-1.6956,2.471,0;.8031,3.3408,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.1969,3.3393,0;-.1943,1.6072,0;.7958,8.1012,0;-5.956,2.4644,0;-5.2111,3.7657,0;-5.2071,1.1654,0;-3.7065,3.7691,0;-3.7026,1.1666,0;2.1002,5.3397,0;-.5001,5.3357,0;2.099,6.8442,0;-.5035,6.8402,0;-.4756,.1543,0;3.9719,11.0971,0;3.2886,11.279,0;2.4233,10.7777,0;2.2413,10.0944,0;4.2912,9.5485,0;4.4732,10.2318,0;3.4259,9.0472,0;-3.6307,-5.5068,0;-2.8225,-6.0957,0;-3.521,-6.2054,0;-1.194,1.4717,0;-2.194,1.4702,0;-1.6933,.971,0;-.6865,-1.4656,0;.1218,-2.0545,0;1.4104,9.0351,0;1.9117,8.1699,0;-2.2336,-5.2874,0;-3.0419,-4.6986,0;-1.2753,-2.2739,0;-.4671,-2.8627,0;-1.6448,-4.4792,0;-2.453,-3.8904,0;-1.8642,-3.0821,0;-1.0559,-3.671,0;1.3046,2.3416,0;.3046,2.34,0;-1.6963,2.971,0;1.3031,3.3416,0;-.4476,3.7719,0;

Duplicates CHEMBL5192812

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192812.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192812.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192812.sdf

Formula	C₃₀H₄₀N₄O₂
MW	488.67
InChIKey	VSXFNPKZHGOVPP-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	15
Unbranched_Chain	6
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	1
XLogP3	0
XLogP	6.91
logP	6.6319
PSA	69.04
MR	145.095
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.41753
PM7_Total_Energy_ev	-5558.81821
PM7_Electronic_Energy_ev	-56843.87034
PM7_Dipole_Debye	9.29161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	-0.136
PM7_COSMO_Area_square_ang	513.88
PM7_COSMO_Volue_cubic_ang	675.09
PM7_Electron_Affinity_ev	0.136
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	8.918
PM7_Global_Hardness_ev	4.459
PM7_Global_Softness_ev	0.22426553038797936
PM7_Chemical_Potential_ev	-4.595
PM7_Electronigativity_ev	4.595
PM7_Back_Donation_Energy_ev	-1.11475
PM7_Electrophilicity_ev	2.367574007625028
OPENEYE_Name	(2~{S})-~{N}-[(1~{R})-1-[4-(cyclobutylmethoxy)phenyl]-2-(4-hexyltriazol-1-yl)ethyl]-2-phenyl-propanamide
SMILES	c1ccc(cc1)C(C(=O)NC(c2ccc(cc2)OCC3CCC3)Cn4cc(nn4)CCCCCC)C
Canonical_SMILES	CCCCCCc1nnn(c1)C[C@@H](c1ccc(cc1)OCC1CCC1)NC(=O)[C@H](c1ccccc1)C
InChI	1/C30H40N4O2/c1-3-4-5-9-15-27-20-34(33-32-27)21-29(31-30(35)23(2)25-13-7-6-8-14-25)26-16-18-28(19-17-26)36-22-24-11-10-12-24/h6-8,13-14,16-20,23-24,29H,3-5,9-12,15,21-22H2,1-2H3,(H,31,35)/f/h31H
InChI_3D	1S/C30H40N4O2/c1-3-4-5-9-15-27-20-34(33-32-27)21-29(31-30(35)23(2)25-13-7-6-8-14-25)26-16-18-28(19-17-26)36-22-24-11-10-12-24/h6-8,13-14,16-20,23-24,29H,3-5,9-12,15,21-22H2,1-2H3,(H,31,35)/t23-,29-/m0/s1
AuxInfo	1/1/N:20,21,24,26,27,1,2,3,25,16,17,18,4,5,22,6,7,8,9,10,28,23,29,19,11,12,14,13,30,15,34,31,32,33,35,36/E:(7,8)(11,12)(13,14)(16,17)(18,19)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;;;s16;s16;s17s18;;;s14;s19;s20;s22;s24;s25s26;;s11s15s21;s12s28;s14;d31;s10s28s32;s15s30;d15;s13s23;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;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s34;/rC:-5.456,2.4652,0;-4.9598,3.3335,0;-4.9571,1.5985,0;-3.9546,3.335,0;-3.9519,1.6,0;1.6672,5.5896,0;-.0678,5.587,0;1.6656,6.5948,0;-.0694,6.5922,0;;-3.4456,2.4683,0;.8004,5.0908,0;.7973,7.1012,0;.3065,-.9518,0;-.6956,2.4725,0;3.5392,10.8464,0;2.674,10.3451,0;4.0405,9.9812,0;3.1753,9.4798,0;-3.2266,-5.8013,0;-1.694,1.471,0;-.2823,-1.76,0;1.6611,8.6025,0;-2.6377,-4.993,0;-.8712,-2.5683,0;-2.0489,-4.1848,0;-1.46,-3.3765,0;.8046,2.3408,0;-1.6956,2.471,0;.8031,3.3408,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.1969,3.3393,0;-.1943,1.6072,0;.7958,8.1012,0;-5.956,2.4644,0;-5.2111,3.7657,0;-5.2071,1.1654,0;-3.7065,3.7691,0;-3.7026,1.1666,0;2.1002,5.3397,0;-.5001,5.3357,0;2.099,6.8442,0;-.5035,6.8402,0;-.4756,.1543,0;3.9719,11.0971,0;3.2886,11.279,0;2.4233,10.7777,0;2.2413,10.0944,0;4.2912,9.5485,0;4.4732,10.2318,0;3.4259,9.0472,0;-3.6307,-5.5068,0;-2.8225,-6.0957,0;-3.521,-6.2054,0;-1.194,1.4717,0;-2.194,1.4702,0;-1.6933,.971,0;-.6865,-1.4656,0;.1218,-2.0545,0;1.4104,9.0351,0;1.9117,8.1699,0;-2.2336,-5.2874,0;-3.0419,-4.6986,0;-1.2753,-2.2739,0;-.4671,-2.8627,0;-1.6448,-4.4792,0;-2.453,-3.8904,0;-1.8642,-3.0821,0;-1.0559,-3.671,0;1.3046,2.3416,0;.3046,2.34,0;-1.6963,2.971,0;1.3031,3.3416,0;-.4476,3.7719,0;
Duplicates	CHEMBL5192812
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192812.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192812.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192812.sdf