CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108016_p7 (8582)

Formula C₃₀H₄₀N₃O₄

MW 506.66

InChIKey VPTBEKCSKNATMF-SRFBGWEANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 15

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.68

logP 6.0668

PSA 107.21

MR 147.044

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.812

PM7_Total_Energy_ev -5959.40764

PM7_Electronic_Energy_ev -60770.10187

PM7_Dipole_Debye 6.70347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.597

PM7_LUMO_Energy_ev -4.34

PM7_COSMO_Area_square_ang 526.97

PM7_COSMO_Volue_cubic_ang 653.9

PM7_Electron_Affinity_ev 4.34

PM7_Ionization_Energy_ev 11.597

PM7_Energy_Gap_ev 7.257

PM7_Global_Hardness_ev 3.6285

PM7_Global_Softness_ev 0.27559597629874605

PM7_Chemical_Potential_ev -7.9685

PM7_Electronigativity_ev 7.9685

PM7_Back_Donation_Energy_ev -0.907125

PM7_Electrophilicity_ev 8.74975778558633

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

SMILES c1ccc(cc1)CC(c2[nH+]c(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([nH]1)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)/p+1/fC30H40N3O4/h31-33H/q+1

InChI_3D 1S/C30H40N3O4/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/h6-15,19-20,23-24,26,31-32,34H,16-18H2,1-5H3,(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:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:1.7439,5.3062,0;7.7172,-.1297,0;2.7225,5.0999,0;1.0717,4.5659,0;7.5108,-1.1082,0;6.9769,.5426,0;3.0318,4.1434,0;1.381,3.6095,0;6.5544,-1.4176,0;6.0204,.2332,0;;2.3627,3.3934,0;5.8044,-.7484,0;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;3.5391,-3.0576,0;-2.67,1.334,0;-2.7434,-.0783,0;5.8026,-4.4275,0;5.0339,-3.2405,0;4.6155,-5.1962,0;2.6704,2.4419,0;4.8529,-1.0562,0;3.2859,.539,0;2.9782,1.4905,0;-2.0006,.5911,0;3.9014,-1.3639,0;3.5937,-.4125,0;4.8247,-4.2183,0;.5007,1.5426,0;1.0014,0,0;4.2092,-2.3154,0;-1.466,2.2386,0;2.5612,-2.8484,0;4.5451,-.1047,0;3.8468,-4.0091,0;1.5901,5.782,0;8.1929,.0242,0;3.057,5.4715,0;.5829,4.6712,0;7.8824,-1.4427,0;7.0822,1.0314,0;3.521,4.0403,0;1.0449,3.2393,0;6.4512,-1.9068,0;5.6503,.5694,0;-.2944,-.4041,0;-3.0414,.9993,0;-2.2985,1.6687,0;-3.0047,1.7055,0;-2.4087,-.4497,0;-3.0782,.2932,0;-3.1149,-.413,0;5.698,-4.9165,0;5.9072,-3.9386,0;6.2915,-4.5321,0;4.545,-3.1358,0;5.5228,-3.3451,0;5.1385,-2.7515,0;5.1044,-5.3008,0;4.1265,-5.0916,0;4.5109,-5.6851,0;3.1461,2.5958,0;2.1947,2.2881,0;5.0068,-1.5319,0;4.699,-.5804,0;3.7617,.6929,0;2.8102,.3851,0;3.4539,1.6443,0;-1.6659,.2197,0;3.4257,-1.5178,0;3.1179,-.5663,0;1.2948,-.4048,0;4.6981,-2.42,0;4.6497,.3842,0;.4999,2.0426,0;

Duplicates CHEMBL108016_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108016_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108016_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108016_p7.sdf

Formula	C₃₀H₄₀N₃O₄
MW	506.66
InChIKey	VPTBEKCSKNATMF-SRFBGWEANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	15
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.68
logP	6.0668
PSA	107.21
MR	147.044
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.812
PM7_Total_Energy_ev	-5959.40764
PM7_Electronic_Energy_ev	-60770.10187
PM7_Dipole_Debye	6.70347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.597
PM7_LUMO_Energy_ev	-4.34
PM7_COSMO_Area_square_ang	526.97
PM7_COSMO_Volue_cubic_ang	653.9
PM7_Electron_Affinity_ev	4.34
PM7_Ionization_Energy_ev	11.597
PM7_Energy_Gap_ev	7.257
PM7_Global_Hardness_ev	3.6285
PM7_Global_Softness_ev	0.27559597629874605
PM7_Chemical_Potential_ev	-7.9685
PM7_Electronigativity_ev	7.9685
PM7_Back_Donation_Energy_ev	-0.907125
PM7_Electrophilicity_ev	8.74975778558633
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1-benzyl-2-hydroxy-4-[4-(2-methylpropanoyl)-1~{H}-imidazol-3-ium-2-yl]-5-phenyl-pentyl]carbamate
SMILES	c1ccc(cc1)CC(c2[nH+]c(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([nH]1)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)/p+1/fC30H40N3O4/h31-33H/q+1
InChI_3D	1S/C30H40N3O4/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/h6-15,19-20,23-24,26,31-32,34H,16-18H2,1-5H3,(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:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:1.7439,5.3062,0;7.7172,-.1297,0;2.7225,5.0999,0;1.0717,4.5659,0;7.5108,-1.1082,0;6.9769,.5426,0;3.0318,4.1434,0;1.381,3.6095,0;6.5544,-1.4176,0;6.0204,.2332,0;;2.3627,3.3934,0;5.8044,-.7484,0;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;3.5391,-3.0576,0;-2.67,1.334,0;-2.7434,-.0783,0;5.8026,-4.4275,0;5.0339,-3.2405,0;4.6155,-5.1962,0;2.6704,2.4419,0;4.8529,-1.0562,0;3.2859,.539,0;2.9782,1.4905,0;-2.0006,.5911,0;3.9014,-1.3639,0;3.5937,-.4125,0;4.8247,-4.2183,0;.5007,1.5426,0;1.0014,0,0;4.2092,-2.3154,0;-1.466,2.2386,0;2.5612,-2.8484,0;4.5451,-.1047,0;3.8468,-4.0091,0;1.5901,5.782,0;8.1929,.0242,0;3.057,5.4715,0;.5829,4.6712,0;7.8824,-1.4427,0;7.0822,1.0314,0;3.521,4.0403,0;1.0449,3.2393,0;6.4512,-1.9068,0;5.6503,.5694,0;-.2944,-.4041,0;-3.0414,.9993,0;-2.2985,1.6687,0;-3.0047,1.7055,0;-2.4087,-.4497,0;-3.0782,.2932,0;-3.1149,-.413,0;5.698,-4.9165,0;5.9072,-3.9386,0;6.2915,-4.5321,0;4.545,-3.1358,0;5.5228,-3.3451,0;5.1385,-2.7515,0;5.1044,-5.3008,0;4.1265,-5.0916,0;4.5109,-5.6851,0;3.1461,2.5958,0;2.1947,2.2881,0;5.0068,-1.5319,0;4.699,-.5804,0;3.7617,.6929,0;2.8102,.3851,0;3.4539,1.6443,0;-1.6659,.2197,0;3.4257,-1.5178,0;3.1179,-.5663,0;1.2948,-.4048,0;4.6981,-2.42,0;4.6497,.3842,0;.4999,2.0426,0;
Duplicates	CHEMBL108016_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108016_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108016_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108016_p7.sdf