CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192946 (2535395)

Formula C₂₇H₃₂N₄O₄

MW 476.57

InChIKey RCGKORVLRAISSE-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 4.6858

PSA 95.34

MR 132.18

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.54432

PM7_Total_Energy_ev -5672.27674

PM7_Electronic_Energy_ev -52077.95352

PM7_Dipole_Debye 6.61218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev -0.315

PM7_COSMO_Area_square_ang 507.92

PM7_COSMO_Volue_cubic_ang 595.97

PM7_Electron_Affinity_ev 0.315

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 8.912

PM7_Global_Hardness_ev 4.456

PM7_Global_Softness_ev 0.2244165170556553

PM7_Chemical_Potential_ev -4.771

PM7_Electronigativity_ev 4.771

PM7_Back_Donation_Energy_ev -1.114

PM7_Electrophilicity_ev 2.5541338644524236

OPENEYE_Name ethyl 1-[(2~{R})-2-[4-(cyclobutylmethoxy)phenyl]-2-[[(2~{S})-2-phenylpropanoyl]amino]ethyl]triazole-4-carboxylate

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

Canonical_SMILES CCOC(=O)c1nnn(c1)C[C@@H](c1ccc(cc1)OCC1CCC1)NC(=O)[C@H](c1ccccc1)C

InChI 1/C27H32N4O4/c1-3-34-27(33)25-17-31(30-29-25)16-24(28-26(32)19(2)21-10-5-4-6-11-21)22-12-14-23(15-13-22)35-18-20-8-7-9-20/h4-6,10-15,17,19-20,24H,3,7-9,16,18H2,1-2H3,(H,28,32)/f/h28H

InChI_3D 1S/C27H32N4O4/c1-3-34-27(33)25-17-31(30-29-25)16-24(28-26(32)19(2)21-10-5-4-6-11-21)22-12-14-23(15-13-22)35-18-20-8-7-9-20/h4-6,10-15,17,19-20,24H,3,7-9,16,18H2,1-2H3,(H,28,32)/t19-,24-/m0/s1

AuxInfo 1/1/N:21,22,25,1,2,3,17,18,19,4,5,6,7,8,9,24,10,23,26,20,11,12,13,27,14,16,15,31,28,29,30,33,32,35,34/E:(5,6)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;s14;;;s17;s17;s18s19;;;s20;;s21;s11s16s22;s12s24;s14;d28;s10s24s29;s16s27;d15;d16;s13s23;s15s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;/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;-.2823,-1.76,0;-.6956,2.4725,0;3.5392,10.8464,0;2.674,10.3451,0;4.0405,9.9812,0;3.1753,9.4798,0;-2.4544,-3.2707,0;-1.694,1.471,0;1.6611,8.6025,0;.8046,2.3408,0;-1.8656,-2.4625,0;-1.6956,2.471,0;.8031,3.3408,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.1969,3.3393,0;.1232,-2.6741,0;-.1943,1.6072,0;.7958,8.1012,0;-1.2767,-1.6542,0;-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;-2.8585,-2.9763,0;-2.0503,-3.5651,0;-2.7488,-3.6748,0;-1.194,1.4717,0;-2.194,1.4702,0;-1.6933,.971,0;1.4104,9.0351,0;1.9117,8.1699,0;1.3046,2.3416,0;.3046,2.34,0;-1.4615,-2.7569,0;-2.2697,-2.168,0;-1.6963,2.971,0;1.3031,3.3416,0;-.4476,3.7719,0;

Duplicates CHEMBL5192946

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192946.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192946.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192946.sdf

Formula	C₂₇H₃₂N₄O₄
MW	476.57
InChIKey	RCGKORVLRAISSE-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	4.6858
PSA	95.34
MR	132.18
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.54432
PM7_Total_Energy_ev	-5672.27674
PM7_Electronic_Energy_ev	-52077.95352
PM7_Dipole_Debye	6.61218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	-0.315
PM7_COSMO_Area_square_ang	507.92
PM7_COSMO_Volue_cubic_ang	595.97
PM7_Electron_Affinity_ev	0.315
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	8.912
PM7_Global_Hardness_ev	4.456
PM7_Global_Softness_ev	0.2244165170556553
PM7_Chemical_Potential_ev	-4.771
PM7_Electronigativity_ev	4.771
PM7_Back_Donation_Energy_ev	-1.114
PM7_Electrophilicity_ev	2.5541338644524236
OPENEYE_Name	ethyl 1-[(2~{R})-2-[4-(cyclobutylmethoxy)phenyl]-2-[[(2~{S})-2-phenylpropanoyl]amino]ethyl]triazole-4-carboxylate
SMILES	c1ccc(cc1)C(C(=O)NC(c2ccc(cc2)OCC3CCC3)Cn4cc(nn4)C(=O)OCC)C
Canonical_SMILES	CCOC(=O)c1nnn(c1)C[C@@H](c1ccc(cc1)OCC1CCC1)NC(=O)[C@H](c1ccccc1)C
InChI	1/C27H32N4O4/c1-3-34-27(33)25-17-31(30-29-25)16-24(28-26(32)19(2)21-10-5-4-6-11-21)22-12-14-23(15-13-22)35-18-20-8-7-9-20/h4-6,10-15,17,19-20,24H,3,7-9,16,18H2,1-2H3,(H,28,32)/f/h28H
InChI_3D	1S/C27H32N4O4/c1-3-34-27(33)25-17-31(30-29-25)16-24(28-26(32)19(2)21-10-5-4-6-11-21)22-12-14-23(15-13-22)35-18-20-8-7-9-20/h4-6,10-15,17,19-20,24H,3,7-9,16,18H2,1-2H3,(H,28,32)/t19-,24-/m0/s1
AuxInfo	1/1/N:21,22,25,1,2,3,17,18,19,4,5,6,7,8,9,24,10,23,26,20,11,12,13,27,14,16,15,31,28,29,30,33,32,35,34/E:(5,6)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;s14;;;s17;s17;s18s19;;;s20;;s21;s11s16s22;s12s24;s14;d28;s10s24s29;s16s27;d15;d16;s13s23;s15s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;/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;-.2823,-1.76,0;-.6956,2.4725,0;3.5392,10.8464,0;2.674,10.3451,0;4.0405,9.9812,0;3.1753,9.4798,0;-2.4544,-3.2707,0;-1.694,1.471,0;1.6611,8.6025,0;.8046,2.3408,0;-1.8656,-2.4625,0;-1.6956,2.471,0;.8031,3.3408,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.1969,3.3393,0;.1232,-2.6741,0;-.1943,1.6072,0;.7958,8.1012,0;-1.2767,-1.6542,0;-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;-2.8585,-2.9763,0;-2.0503,-3.5651,0;-2.7488,-3.6748,0;-1.194,1.4717,0;-2.194,1.4702,0;-1.6933,.971,0;1.4104,9.0351,0;1.9117,8.1699,0;1.3046,2.3416,0;.3046,2.34,0;-1.4615,-2.7569,0;-2.2697,-2.168,0;-1.6963,2.971,0;1.3031,3.3416,0;-.4476,3.7719,0;
Duplicates	CHEMBL5192946
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192946.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192946.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192946.sdf