CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106776_p0 (7181)

Formula C₂₇H₃₃N₃O₄

MW 463.58

InChIKey AQJMQHHHIHGOCQ-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 4.8264

PSA 104.31

MR 131.661

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.83138

PM7_Total_Energy_ev -5501.88259

PM7_Electronic_Energy_ev -52186.54712

PM7_Dipole_Debye 6.30525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.494

PM7_LUMO_Energy_ev -0.151

PM7_COSMO_Area_square_ang 484.72

PM7_COSMO_Volue_cubic_ang 586.84

PM7_Electron_Affinity_ev 0.151

PM7_Ionization_Energy_ev 9.494

PM7_Energy_Gap_ev 9.343

PM7_Global_Hardness_ev 4.6715

PM7_Global_Softness_ev 0.21406400513753612

PM7_Chemical_Potential_ev -4.8225

PM7_Electronigativity_ev 4.8225

PM7_Back_Donation_Energy_ev -1.167875

PM7_Electrophilicity_ev 2.4891904366905706

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1-benzyl-4-(4-formyl-1~{H}-imidazol-2-yl)-2-hydroxy-5-phenyl-pentyl]carbamate

SMILES c1ccc(cc1)CC(c2nc(c[nH]2)C=O)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C)O

Canonical_SMILES O=Cc1c[nH]c(n1)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1

InChI 1/C27H33N3O4/c1-27(2,3)34-26(33)30-23(15-20-12-8-5-9-13-20)24(32)16-21(14-19-10-6-4-7-11-19)25-28-17-22(18-31)29-25/h4-13,17-18,21,23-24,32H,14-16H2,1-3H3,(H,28,29)(H,30,33)/f/h28,30H

InChI_3D 1S/C27H33N3O4/c1-27(2,3)34-26(33)30-23(15-20-12-8-5-9-13-20)24(32)16-21(14-19-10-6-4-7-11-19)25-28-17-22(18-31)29-25/h4-13,17-18,21,23-24,32H,14-16H2,1-3H3,(H,28,29)(H,30,33)/t21-,23+,24+/m1/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,10,21,22,23,11,16,12,13,24,14,25,26,15,17,27,29,28,30,31,33,32,34/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11;;s14;;;;;s12;s13;;s15s21s23;s22;s23s25;s18s19s20;s14d15;s11s15;s17s25;d16;d17;s26;s17s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s29;s30;s33;/rC:3.8053,-3.508,0;5.4636,4.3964,0;4.4776,-2.7677,0;2.8268,-3.3016,0;4.7232,5.0687,0;5.2572,3.4179,0;4.1682,-1.8113,0;2.5174,-2.3452,0;3.7668,4.7593,0;4.3008,3.1085,0;;3.1866,-1.5952,0;3.5507,3.7777,0;.3065,-.9519,0;1.6196,0,0;-.2824,-1.7601,0;-.0459,3.5245,0;-1.4158,1.261,0;-2.1845,2.4481,0;-.2287,2.0297,0;2.8788,-.6437,0;2.5993,3.4699,0;2.2633,1.2592,0;2.5711,.3078,0;1.6478,3.1622,0;1.9556,2.2107,0;-1.2066,2.2389,0;1.3079,-.9519,0;.8072,.5907,0;.6963,2.8544,0;-1.2767,-1.6543,0;.1633,4.5024,0;2.907,2.5184,0;-.9974,3.2168,0;3.9592,-3.9837,0;5.9393,4.5502,0;4.9664,-2.873,0;2.4923,-3.6732,0;4.8285,5.5574,0;5.6288,3.0833,0;4.5044,-1.4411,0;2.0282,-2.2421,0;3.3967,5.0955,0;4.1976,2.6193,0;-.4756,.1543,0;-.0796,-2.2172,0;-1.9047,1.3656,0;-.9269,1.1564,0;-1.5204,.7721,0;-2.2891,1.9592,0;-2.0799,2.937,0;-2.6734,2.5527,0;-.1241,2.5186,0;-.3333,1.5407,0;.2602,1.9251,0;3.3546,-.4898,0;2.4031,-.7976,0;2.4454,3.9456,0;2.7531,2.9942,0;2.739,1.4131,0;1.7876,1.1053,0;3.0468,.4616,0;1.4939,3.6379,0;1.4798,2.0568,0;.8064,1.0907,0;.5917,2.3655,0;3.2782,2.1834,0;

Duplicates CHEMBL106776_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106776_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106776_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106776_p0.sdf

Formula	C₂₇H₃₃N₃O₄
MW	463.58
InChIKey	AQJMQHHHIHGOCQ-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	4.8264
PSA	104.31
MR	131.661
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.83138
PM7_Total_Energy_ev	-5501.88259
PM7_Electronic_Energy_ev	-52186.54712
PM7_Dipole_Debye	6.30525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.494
PM7_LUMO_Energy_ev	-0.151
PM7_COSMO_Area_square_ang	484.72
PM7_COSMO_Volue_cubic_ang	586.84
PM7_Electron_Affinity_ev	0.151
PM7_Ionization_Energy_ev	9.494
PM7_Energy_Gap_ev	9.343
PM7_Global_Hardness_ev	4.6715
PM7_Global_Softness_ev	0.21406400513753612
PM7_Chemical_Potential_ev	-4.8225
PM7_Electronigativity_ev	4.8225
PM7_Back_Donation_Energy_ev	-1.167875
PM7_Electrophilicity_ev	2.4891904366905706
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1-benzyl-4-(4-formyl-1~{H}-imidazol-2-yl)-2-hydroxy-5-phenyl-pentyl]carbamate
SMILES	c1ccc(cc1)CC(c2nc(c[nH]2)C=O)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C)O
Canonical_SMILES	O=Cc1c[nH]c(n1)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1
InChI	1/C27H33N3O4/c1-27(2,3)34-26(33)30-23(15-20-12-8-5-9-13-20)24(32)16-21(14-19-10-6-4-7-11-19)25-28-17-22(18-31)29-25/h4-13,17-18,21,23-24,32H,14-16H2,1-3H3,(H,28,29)(H,30,33)/f/h28,30H
InChI_3D	1S/C27H33N3O4/c1-27(2,3)34-26(33)30-23(15-20-12-8-5-9-13-20)24(32)16-21(14-19-10-6-4-7-11-19)25-28-17-22(18-31)29-25/h4-13,17-18,21,23-24,32H,14-16H2,1-3H3,(H,28,29)(H,30,33)/t21-,23+,24+/m1/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,10,21,22,23,11,16,12,13,24,14,25,26,15,17,27,29,28,30,31,33,32,34/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11;;s14;;;;;s12;s13;;s15s21s23;s22;s23s25;s18s19s20;s14d15;s11s15;s17s25;d16;d17;s26;s17s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s29;s30;s33;/rC:3.8053,-3.508,0;5.4636,4.3964,0;4.4776,-2.7677,0;2.8268,-3.3016,0;4.7232,5.0687,0;5.2572,3.4179,0;4.1682,-1.8113,0;2.5174,-2.3452,0;3.7668,4.7593,0;4.3008,3.1085,0;;3.1866,-1.5952,0;3.5507,3.7777,0;.3065,-.9519,0;1.6196,0,0;-.2824,-1.7601,0;-.0459,3.5245,0;-1.4158,1.261,0;-2.1845,2.4481,0;-.2287,2.0297,0;2.8788,-.6437,0;2.5993,3.4699,0;2.2633,1.2592,0;2.5711,.3078,0;1.6478,3.1622,0;1.9556,2.2107,0;-1.2066,2.2389,0;1.3079,-.9519,0;.8072,.5907,0;.6963,2.8544,0;-1.2767,-1.6543,0;.1633,4.5024,0;2.907,2.5184,0;-.9974,3.2168,0;3.9592,-3.9837,0;5.9393,4.5502,0;4.9664,-2.873,0;2.4923,-3.6732,0;4.8285,5.5574,0;5.6288,3.0833,0;4.5044,-1.4411,0;2.0282,-2.2421,0;3.3967,5.0955,0;4.1976,2.6193,0;-.4756,.1543,0;-.0796,-2.2172,0;-1.9047,1.3656,0;-.9269,1.1564,0;-1.5204,.7721,0;-2.2891,1.9592,0;-2.0799,2.937,0;-2.6734,2.5527,0;-.1241,2.5186,0;-.3333,1.5407,0;.2602,1.9251,0;3.3546,-.4898,0;2.4031,-.7976,0;2.4454,3.9456,0;2.7531,2.9942,0;2.739,1.4131,0;1.7876,1.1053,0;3.0468,.4616,0;1.4939,3.6379,0;1.4798,2.0568,0;.8064,1.0907,0;.5917,2.3655,0;3.2782,2.1834,0;
Duplicates	CHEMBL106776_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106776_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106776_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106776_p0.sdf