CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108226_p0 (8788)

Formula C₃₂H₄₁N₃O₄

MW 531.69

InChIKey ZTJFGNIMOPUQFL-BEFZCSJLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 16

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 2

XLogP3 0

XLogP 6.16

logP 6.4088

PSA 104.31

MR 154.962

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.21591

PM7_Total_Energy_ev -6223.95139

PM7_Electronic_Energy_ev -67743.90117

PM7_Dipole_Debye 5.93583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.365

PM7_LUMO_Energy_ev 0.063

PM7_COSMO_Area_square_ang 513.34

PM7_COSMO_Volue_cubic_ang 701.32

PM7_Electron_Affinity_ev -0.063

PM7_Ionization_Energy_ev 9.365

PM7_Energy_Gap_ev 9.428

PM7_Global_Hardness_ev 4.714

PM7_Global_Softness_ev 0.21213406873143828

PM7_Chemical_Potential_ev -4.651

PM7_Electronigativity_ev 4.651

PM7_Back_Donation_Energy_ev -1.1785

PM7_Electrophilicity_ev 2.2944209800593973

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1-benzyl-4-[4-(2,2-dimethylbut-3-enoyl)-1~{H}-imidazol-2-yl]-2-hydroxy-5-phenyl-pentyl]carbamate

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

Canonical_SMILES C=CC(C(=O)c1c[nH]c(n1)[C@@H](C[C@@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O)Cc1ccccc1)(C)C

InChI 1/C32H41N3O4/c1-7-32(5,6)28(37)26-21-33-29(34-26)24(18-22-14-10-8-11-15-22)20-27(36)25(19-23-16-12-9-13-17-23)35-30(38)39-31(2,3)4/h7-17,21,24-25,27,36H,1,18-20H2,2-6H3,(H,33,34)(H,35,38)/f/h33,35H

InChI_3D 1S/C32H41N3O4/c1-7-32(5,6)28(37)26-21-33-29(34-26)24(18-22-14-10-8-11-15-22)20-27(36)25(19-23-16-12-9-13-17-23)35-30(38)39-31(2,3)4/h7-17,21,24-25,27,36H,1,18-20H2,2-6H3,(H,33,34)(H,35,38)/t24-,25+,27+/m1/s1

AuxInfo 1/1/N:16,22,23,24,20,21,17,1,2,3,4,5,6,7,8,9,10,25,26,27,11,12,13,28,29,14,30,18,15,19,32,31,34,33,35,38,36,37,39/E:(2,3,4)(5,6)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11;;;d16;s14;;;;;;;s12;s13;;s15s25s27;s26;s27s29;s17s18s20s21;s22s23s24;s14d15;s11s15;s19s29;d18;d19;s30;s19s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s34;s35;s38;/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;-2.86,-2.3567,0;-2.2711,-1.5484,0;-.2824,-1.7601,0;-.0459,3.5245,0;-1.3826,-2.6487,0;-1.1709,-.6599,0;-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;-1.2767,-1.6543,0;-1.2066,2.2389,0;1.3079,-.9519,0;.8072,.5907,0;.6963,2.8544,0;.1232,-2.6742,0;.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;-3.3572,-2.3038,0;-2.6572,-2.8137,0;-2.4739,-1.0914,0;-.8854,-2.7016,0;-1.8798,-2.5957,0;-1.4355,-3.1459,0;-.6737,-.7128,0;-1.6681,-.607,0;-1.118,-.1627,0;-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 CHEMBL108226_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108226_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108226_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108226_p0.sdf

Formula	C₃₂H₄₁N₃O₄
MW	531.69
InChIKey	ZTJFGNIMOPUQFL-BEFZCSJLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	16
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	2
XLogP3	0
XLogP	6.16
logP	6.4088
PSA	104.31
MR	154.962
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.21591
PM7_Total_Energy_ev	-6223.95139
PM7_Electronic_Energy_ev	-67743.90117
PM7_Dipole_Debye	5.93583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.365
PM7_LUMO_Energy_ev	0.063
PM7_COSMO_Area_square_ang	513.34
PM7_COSMO_Volue_cubic_ang	701.32
PM7_Electron_Affinity_ev	-0.063
PM7_Ionization_Energy_ev	9.365
PM7_Energy_Gap_ev	9.428
PM7_Global_Hardness_ev	4.714
PM7_Global_Softness_ev	0.21213406873143828
PM7_Chemical_Potential_ev	-4.651
PM7_Electronigativity_ev	4.651
PM7_Back_Donation_Energy_ev	-1.1785
PM7_Electrophilicity_ev	2.2944209800593973
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1-benzyl-4-[4-(2,2-dimethylbut-3-enoyl)-1~{H}-imidazol-2-yl]-2-hydroxy-5-phenyl-pentyl]carbamate
SMILES	c1ccc(cc1)CC(c2nc(c[nH]2)C(=O)C(C=C)(C)C)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C)O
Canonical_SMILES	C=CC(C(=O)c1c[nH]c(n1)[C@@H](C[C@@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O)Cc1ccccc1)(C)C
InChI	1/C32H41N3O4/c1-7-32(5,6)28(37)26-21-33-29(34-26)24(18-22-14-10-8-11-15-22)20-27(36)25(19-23-16-12-9-13-17-23)35-30(38)39-31(2,3)4/h7-17,21,24-25,27,36H,1,18-20H2,2-6H3,(H,33,34)(H,35,38)/f/h33,35H
InChI_3D	1S/C32H41N3O4/c1-7-32(5,6)28(37)26-21-33-29(34-26)24(18-22-14-10-8-11-15-22)20-27(36)25(19-23-16-12-9-13-17-23)35-30(38)39-31(2,3)4/h7-17,21,24-25,27,36H,1,18-20H2,2-6H3,(H,33,34)(H,35,38)/t24-,25+,27+/m1/s1
AuxInfo	1/1/N:16,22,23,24,20,21,17,1,2,3,4,5,6,7,8,9,10,25,26,27,11,12,13,28,29,14,30,18,15,19,32,31,34,33,35,38,36,37,39/E:(2,3,4)(5,6)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11;;;d16;s14;;;;;;;s12;s13;;s15s25s27;s26;s27s29;s17s18s20s21;s22s23s24;s14d15;s11s15;s19s29;d18;d19;s30;s19s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s34;s35;s38;/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;-2.86,-2.3567,0;-2.2711,-1.5484,0;-.2824,-1.7601,0;-.0459,3.5245,0;-1.3826,-2.6487,0;-1.1709,-.6599,0;-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;-1.2767,-1.6543,0;-1.2066,2.2389,0;1.3079,-.9519,0;.8072,.5907,0;.6963,2.8544,0;.1232,-2.6742,0;.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;-3.3572,-2.3038,0;-2.6572,-2.8137,0;-2.4739,-1.0914,0;-.8854,-2.7016,0;-1.8798,-2.5957,0;-1.4355,-3.1459,0;-.6737,-.7128,0;-1.6681,-.607,0;-1.118,-.1627,0;-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	CHEMBL108226_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108226_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108226_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108226_p0.sdf