CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104523_s0_p7_t0 (4706)

Formula C₃₀H₄₂N₃O₄

MW 508.68

InChIKey HQOYSMABEWOQDS-LRWKILIVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.8

logP 3.8628

PSA 103.51

MR 156.359

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.3337

PM7_Total_Energy_ev -5955.11322

PM7_Electronic_Energy_ev -62111.70684

PM7_Dipole_Debye 8.85854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.906

PM7_LUMO_Energy_ev -8.102

PM7_COSMO_Area_square_ang 511.65

PM7_COSMO_Volue_cubic_ang 675.56

PM7_Electron_Affinity_ev 8.102

PM7_Ionization_Energy_ev 11.906

PM7_Energy_Gap_ev 3.804

PM7_Global_Hardness_ev 1.902

PM7_Global_Softness_ev 0.5257623554153522

PM7_Chemical_Potential_ev -10.004

PM7_Electronigativity_ev 10.004

PM7_Back_Donation_Energy_ev -0.4755

PM7_Electrophilicity_ev 26.30915247108307

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

SMILES c1ccc(cc1)CC(C2=N[C+](C=N2)C(C(C)C)O)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=N[C@H](C=N1)[C@H](C(C)C)O)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/h6-15,19-20,23-24,26-27,34-35H,16-18H2,1-5H3/p+1/fC30H40N3O4/h33H/q+1

InChI_3D 1S/C30H41N3O4/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/h6-15,19-20,23-27,34-35H,16-18H2,1-5H3,(H,33,36)/t23-,24+,25-,26+,27+/m1/s1

AuxInfo 1/5/N:17,18,19,20,21,1,2,3,4,5,6,7,8,9,10,22,23,24,13,27,11,12,25,28,15,29,26,14,16,30,32,31,33,36,35,34,37/E:(1,2)(3,4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/CRV:25+1,36-1/rA:77cCCCCCCCCCCCCCCC+CCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;;;;;;;s11;s12;;s14s22s24;s15;s17s18s26;s23;s24s28;s19s20s21;d14s15;d13s14;s16s28;d16;s26;s29;s16s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s33;s35;s36;/rC:1.0303,5.0754,0;4.422,-5.4105,0;2.0089,4.869,0;.3581,4.3351,0;3.4435,-5.2041,0;5.0943,-4.6702,0;2.3182,3.9126,0;.6674,3.3787,0;3.1342,-4.2477,0;4.785,-3.7138,0;1.6491,3.1626,0;3.8033,-3.4977,0;;1.3131,.9519,0;-.3065,.9519,0;1.4941,-1.2324,0;-2.5175,.618,0;-3.16,1.8779,0;.1242,-3.4959,0;1.3113,-2.7272,0;-.6444,-2.3088,0;1.9568,2.2111,0;3.4956,-2.5462,0;2.5723,.3082,0;2.2646,1.2597,0;-1.2577,1.2606,0;-2.2089,1.5692,0;3.1878,-1.5947,0;2.8801,-.6433,0;.3334,-2.518,0;.5007,1.5426,0;1.0014,0,0;2.2364,-1.9025,0;1.7033,-.2545,0;-.949,2.2117,0;3.8315,-.3355,0;.5426,-1.5401,0;.8765,5.5511,0;4.5759,-5.8862,0;2.3434,5.2407,0;-.1307,4.4404,0;3.109,-5.5757,0;5.5831,-4.7755,0;2.8074,3.8095,0;.3313,3.0085,0;2.6449,-4.1445,0;5.1211,-3.3436,0;-.2944,-.4041,0;-2.0419,.4637,0;-2.6718,.1424,0;-2.9931,.7724,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;-.3647,-3.3913,0;.6132,-3.6005,0;.0196,-3.9848,0;1.2067,-3.2162,0;1.4159,-2.2383,0;1.8002,-2.8318,0;-.5398,-1.8199,0;-.749,-2.7977,0;-1.1334,-2.2042,0;2.4325,2.365,0;1.4811,2.0572,0;3.0198,-2.7001,0;3.9713,-2.3923,0;3.0481,.4621,0;2.0966,.1543,0;2.7403,1.4135,0;-1.412,.785,0;-2.0545,2.0448,0;3.6636,-1.4409,0;2.4043,-.7972,0;2.1318,-2.3914,0;-.46,2.3159,0;3.9361,.1534,0;

Duplicates CHEMBL104523_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104523_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104523_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104523_s0_p7_t0.sdf

Formula	C₃₀H₄₂N₃O₄
MW	508.68
InChIKey	HQOYSMABEWOQDS-LRWKILIVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.8
logP	3.8628
PSA	103.51
MR	156.359
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.3337
PM7_Total_Energy_ev	-5955.11322
PM7_Electronic_Energy_ev	-62111.70684
PM7_Dipole_Debye	8.85854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.906
PM7_LUMO_Energy_ev	-8.102
PM7_COSMO_Area_square_ang	511.65
PM7_COSMO_Volue_cubic_ang	675.56
PM7_Electron_Affinity_ev	8.102
PM7_Ionization_Energy_ev	11.906
PM7_Energy_Gap_ev	3.804
PM7_Global_Hardness_ev	1.902
PM7_Global_Softness_ev	0.5257623554153522
PM7_Chemical_Potential_ev	-10.004
PM7_Electronigativity_ev	10.004
PM7_Back_Donation_Energy_ev	-0.4755
PM7_Electrophilicity_ev	26.30915247108307
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1-benzyl-2-hydroxy-4-[4-[(1~{S})-1-hydroxy-2-methyl-propyl]imidazol-4-ylium-2-yl]-5-phenyl-pentyl]carbamate
SMILES	c1ccc(cc1)CC(C2=N[C+](C=N2)C(C(C)C)O)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=N[C@H](C=N1)[C@H](C(C)C)O)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/h6-15,19-20,23-24,26-27,34-35H,16-18H2,1-5H3/p+1/fC30H40N3O4/h33H/q+1
InChI_3D	1S/C30H41N3O4/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/h6-15,19-20,23-27,34-35H,16-18H2,1-5H3,(H,33,36)/t23-,24+,25-,26+,27+/m1/s1
AuxInfo	1/5/N:17,18,19,20,21,1,2,3,4,5,6,7,8,9,10,22,23,24,13,27,11,12,25,28,15,29,26,14,16,30,32,31,33,36,35,34,37/E:(1,2)(3,4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/CRV:25+1,36-1/rA:77cCCCCCCCCCCCCCCC+CCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;;;;;;;s11;s12;;s14s22s24;s15;s17s18s26;s23;s24s28;s19s20s21;d14s15;d13s14;s16s28;d16;s26;s29;s16s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s33;s35;s36;/rC:1.0303,5.0754,0;4.422,-5.4105,0;2.0089,4.869,0;.3581,4.3351,0;3.4435,-5.2041,0;5.0943,-4.6702,0;2.3182,3.9126,0;.6674,3.3787,0;3.1342,-4.2477,0;4.785,-3.7138,0;1.6491,3.1626,0;3.8033,-3.4977,0;;1.3131,.9519,0;-.3065,.9519,0;1.4941,-1.2324,0;-2.5175,.618,0;-3.16,1.8779,0;.1242,-3.4959,0;1.3113,-2.7272,0;-.6444,-2.3088,0;1.9568,2.2111,0;3.4956,-2.5462,0;2.5723,.3082,0;2.2646,1.2597,0;-1.2577,1.2606,0;-2.2089,1.5692,0;3.1878,-1.5947,0;2.8801,-.6433,0;.3334,-2.518,0;.5007,1.5426,0;1.0014,0,0;2.2364,-1.9025,0;1.7033,-.2545,0;-.949,2.2117,0;3.8315,-.3355,0;.5426,-1.5401,0;.8765,5.5511,0;4.5759,-5.8862,0;2.3434,5.2407,0;-.1307,4.4404,0;3.109,-5.5757,0;5.5831,-4.7755,0;2.8074,3.8095,0;.3313,3.0085,0;2.6449,-4.1445,0;5.1211,-3.3436,0;-.2944,-.4041,0;-2.0419,.4637,0;-2.6718,.1424,0;-2.9931,.7724,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;-.3647,-3.3913,0;.6132,-3.6005,0;.0196,-3.9848,0;1.2067,-3.2162,0;1.4159,-2.2383,0;1.8002,-2.8318,0;-.5398,-1.8199,0;-.749,-2.7977,0;-1.1334,-2.2042,0;2.4325,2.365,0;1.4811,2.0572,0;3.0198,-2.7001,0;3.9713,-2.3923,0;3.0481,.4621,0;2.0966,.1543,0;2.7403,1.4135,0;-1.412,.785,0;-2.0545,2.0448,0;3.6636,-1.4409,0;2.4043,-.7972,0;2.1318,-2.3914,0;-.46,2.3159,0;3.9361,.1534,0;
Duplicates	CHEMBL104523_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104523_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104523_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104523_s0_p7_t0.sdf