CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104285_p0 (4439)

Formula C₂₈H₃₅N₃O₄

MW 477.6

InChIKey XMMAYOOSKOYKKV-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 14

Unbranched_Chain 1

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 4.57

logP 5.2165

PSA 104.31

MR 136.468

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.00742

PM7_Total_Energy_ev -5652.3935

PM7_Electronic_Energy_ev -54865.41217

PM7_Dipole_Debye 6.30198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.571

PM7_LUMO_Energy_ev -0.016

PM7_COSMO_Area_square_ang 499.39

PM7_COSMO_Volue_cubic_ang 613.72

PM7_Electron_Affinity_ev 0.016

PM7_Ionization_Energy_ev 9.571

PM7_Energy_Gap_ev 9.555

PM7_Global_Hardness_ev 4.7775

PM7_Global_Softness_ev 0.20931449502878074

PM7_Chemical_Potential_ev -4.7935

PM7_Electronigativity_ev 4.7935

PM7_Back_Donation_Energy_ev -1.194375

PM7_Electrophilicity_ev 2.4047767922553636

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

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

Canonical_SMILES O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](c1[nH]cc(n1)C(=O)C)Cc1ccccc1)O)Cc1ccccc1

InChI 1/C28H35N3O4/c1-19(32)24-18-29-26(30-24)22(15-20-11-7-5-8-12-20)17-25(33)23(16-21-13-9-6-10-14-21)31-27(34)35-28(2,3)4/h5-14,18,22-23,25,33H,15-17H2,1-4H3,(H,29,30)(H,31,34)/f/h29,31H

InChI_3D 1S/C28H35N3O4/c1-19(32)24-18-29-26(30-24)22(15-20-11-7-5-8-12-20)17-25(33)23(16-21-13-9-6-10-14-21)31-27(34)35-28(2,3)4/h5-14,18,22-23,25,33H,15-17H2,1-4H3,(H,29,30)(H,31,34)/t22-,23+,25+/m1/s1

AuxInfo 1/1/N:18,19,20,21,1,2,3,4,5,6,7,8,9,10,22,23,24,11,16,12,13,25,26,14,27,15,17,28,30,29,31,32,34,33,35/E:(2,3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11;;s14;;s16;;;;s12;s13;;s15s22s24;s23;s24s26;s19s20s21;s14d15;s11s15;s17s26;d16;d17;s27;s17s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s30;s31;s34;/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;-1.2767,-1.6543,0;-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;.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;-1.2238,-1.1571,0;-1.3297,-2.1515,0;-1.7739,-1.6014,0;-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 CHEMBL104285_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104285_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104285_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104285_p0.sdf

Formula	C₂₈H₃₅N₃O₄
MW	477.6
InChIKey	XMMAYOOSKOYKKV-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	14
Unbranched_Chain	1
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	4.57
logP	5.2165
PSA	104.31
MR	136.468
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.00742
PM7_Total_Energy_ev	-5652.3935
PM7_Electronic_Energy_ev	-54865.41217
PM7_Dipole_Debye	6.30198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.571
PM7_LUMO_Energy_ev	-0.016
PM7_COSMO_Area_square_ang	499.39
PM7_COSMO_Volue_cubic_ang	613.72
PM7_Electron_Affinity_ev	0.016
PM7_Ionization_Energy_ev	9.571
PM7_Energy_Gap_ev	9.555
PM7_Global_Hardness_ev	4.7775
PM7_Global_Softness_ev	0.20931449502878074
PM7_Chemical_Potential_ev	-4.7935
PM7_Electronigativity_ev	4.7935
PM7_Back_Donation_Energy_ev	-1.194375
PM7_Electrophilicity_ev	2.4047767922553636
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-4-(4-acetyl-1~{H}-imidazol-2-yl)-1-benzyl-2-hydroxy-5-phenyl-pentyl]carbamate
SMILES	c1ccc(cc1)CC(c2nc(c[nH]2)C(=O)C)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C)O
Canonical_SMILES	O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](c1[nH]cc(n1)C(=O)C)Cc1ccccc1)O)Cc1ccccc1
InChI	1/C28H35N3O4/c1-19(32)24-18-29-26(30-24)22(15-20-11-7-5-8-12-20)17-25(33)23(16-21-13-9-6-10-14-21)31-27(34)35-28(2,3)4/h5-14,18,22-23,25,33H,15-17H2,1-4H3,(H,29,30)(H,31,34)/f/h29,31H
InChI_3D	1S/C28H35N3O4/c1-19(32)24-18-29-26(30-24)22(15-20-11-7-5-8-12-20)17-25(33)23(16-21-13-9-6-10-14-21)31-27(34)35-28(2,3)4/h5-14,18,22-23,25,33H,15-17H2,1-4H3,(H,29,30)(H,31,34)/t22-,23+,25+/m1/s1
AuxInfo	1/1/N:18,19,20,21,1,2,3,4,5,6,7,8,9,10,22,23,24,11,16,12,13,25,26,14,27,15,17,28,30,29,31,32,34,33,35/E:(2,3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11;;s14;;s16;;;;s12;s13;;s15s22s24;s23;s24s26;s19s20s21;s14d15;s11s15;s17s26;d16;d17;s27;s17s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s30;s31;s34;/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;-1.2767,-1.6543,0;-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;.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;-1.2238,-1.1571,0;-1.3297,-2.1515,0;-1.7739,-1.6014,0;-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	CHEMBL104285_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104285_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104285_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104285_p0.sdf