CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108016_p0 (8581)

Formula C₃₀H₃₉N₃O₄

MW 505.66

InChIKey VPTBEKCSKNATMF-PINXXQJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 15

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 2

XLogP3 0

XLogP 5.35

logP 5.8526

PSA 104.31

MR 146.082

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.74209

PM7_Total_Energy_ev -5952.26667

PM7_Electronic_Energy_ev -60483.65017

PM7_Dipole_Debye 6.00497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.536

PM7_LUMO_Energy_ev -0.01

PM7_COSMO_Area_square_ang 529.29

PM7_COSMO_Volue_cubic_ang 659.02

PM7_Electron_Affinity_ev 0.01

PM7_Ionization_Energy_ev 9.536

PM7_Energy_Gap_ev 9.526

PM7_Global_Hardness_ev 4.763

PM7_Global_Softness_ev 0.2099517111064455

PM7_Chemical_Potential_ev -4.773

PM7_Electronigativity_ev 4.773

PM7_Back_Donation_Energy_ev -1.19075

PM7_Electrophilicity_ev 2.3915104975855552

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

SMILES c1ccc(cc1)CC(c2nc(c[nH]2)C(=O)C(C)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(C)C)Cc1ccccc1)O)Cc1ccccc1

InChI 1/C30H39N3O4/c1-20(2)27(35)25-19-31-28(32-25)23(16-21-12-8-6-9-13-21)18-26(34)24(17-22-14-10-7-11-15-22)33-29(36)37-30(3,4)5/h6-15,19-20,23-24,26,34H,16-18H2,1-5H3,(H,31,32)(H,33,36)/f/h31,33H

InChI_3D 1S/C30H39N3O4/c1-20(2)27(35)25-19-31-28(32-25)23(16-21-12-8-6-9-13-21)18-26(34)24(17-22-14-10-7-11-15-22)33-29(36)37-30(3,4)5/h6-15,19-20,23-24,26,34H,16-18H2,1-5H3,(H,31,32)(H,33,36)/t23-,24+,26+/m1/s1

AuxInfo 1/1/N:18,19,20,21,22,1,2,3,4,5,6,7,8,9,10,23,24,25,11,27,12,13,26,28,14,29,16,15,17,30,32,31,33,36,34,35,37/E:(1,2)(3,4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11;;s14;;;;;;;s12;s13;;s15s23s25;s16s18s19;s24;s25s28;s20s21s22;s14d15;s11s15;s17s28;d16;d17;s29;s17s30;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;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s32;s33;s36;/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;-1.3826,-2.6487,0;-2.2711,-1.5484,0;-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;-1.2767,-1.6543,0;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;-.8854,-2.7016,0;-1.8798,-2.5957,0;-1.4355,-3.1459,0;-2.324,-2.0456,0;-2.2182,-1.0512,0;-2.7683,-1.4955,0;-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;-1.2238,-1.1571,0;1.4939,3.6379,0;1.4798,2.0568,0;.8064,1.0907,0;.5917,2.3655,0;3.2782,2.1834,0;

Duplicates CHEMBL108016_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108016_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108016_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108016_p0.sdf

Formula	C₃₀H₃₉N₃O₄
MW	505.66
InChIKey	VPTBEKCSKNATMF-PINXXQJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	15
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	2
XLogP3	0
XLogP	5.35
logP	5.8526
PSA	104.31
MR	146.082
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.74209
PM7_Total_Energy_ev	-5952.26667
PM7_Electronic_Energy_ev	-60483.65017
PM7_Dipole_Debye	6.00497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.536
PM7_LUMO_Energy_ev	-0.01
PM7_COSMO_Area_square_ang	529.29
PM7_COSMO_Volue_cubic_ang	659.02
PM7_Electron_Affinity_ev	0.01
PM7_Ionization_Energy_ev	9.536
PM7_Energy_Gap_ev	9.526
PM7_Global_Hardness_ev	4.763
PM7_Global_Softness_ev	0.2099517111064455
PM7_Chemical_Potential_ev	-4.773
PM7_Electronigativity_ev	4.773
PM7_Back_Donation_Energy_ev	-1.19075
PM7_Electrophilicity_ev	2.3915104975855552
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1-benzyl-2-hydroxy-4-[4-(2-methylpropanoyl)-1~{H}-imidazol-2-yl]-5-phenyl-pentyl]carbamate
SMILES	c1ccc(cc1)CC(c2nc(c[nH]2)C(=O)C(C)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(C)C)Cc1ccccc1)O)Cc1ccccc1
InChI	1/C30H39N3O4/c1-20(2)27(35)25-19-31-28(32-25)23(16-21-12-8-6-9-13-21)18-26(34)24(17-22-14-10-7-11-15-22)33-29(36)37-30(3,4)5/h6-15,19-20,23-24,26,34H,16-18H2,1-5H3,(H,31,32)(H,33,36)/f/h31,33H
InChI_3D	1S/C30H39N3O4/c1-20(2)27(35)25-19-31-28(32-25)23(16-21-12-8-6-9-13-21)18-26(34)24(17-22-14-10-7-11-15-22)33-29(36)37-30(3,4)5/h6-15,19-20,23-24,26,34H,16-18H2,1-5H3,(H,31,32)(H,33,36)/t23-,24+,26+/m1/s1
AuxInfo	1/1/N:18,19,20,21,22,1,2,3,4,5,6,7,8,9,10,23,24,25,11,27,12,13,26,28,14,29,16,15,17,30,32,31,33,36,34,35,37/E:(1,2)(3,4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11;;s14;;;;;;;s12;s13;;s15s23s25;s16s18s19;s24;s25s28;s20s21s22;s14d15;s11s15;s17s28;d16;d17;s29;s17s30;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;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s32;s33;s36;/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;-1.3826,-2.6487,0;-2.2711,-1.5484,0;-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;-1.2767,-1.6543,0;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;-.8854,-2.7016,0;-1.8798,-2.5957,0;-1.4355,-3.1459,0;-2.324,-2.0456,0;-2.2182,-1.0512,0;-2.7683,-1.4955,0;-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;-1.2238,-1.1571,0;1.4939,3.6379,0;1.4798,2.0568,0;.8064,1.0907,0;.5917,2.3655,0;3.2782,2.1834,0;
Duplicates	CHEMBL108016_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108016_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108016_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108016_p0.sdf