CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108406_s0_p0_t0 (8987)

Formula C₃₀H₃₁N₃O₆

MW 529.59

InChIKey RIXFPTSTMBDFAF-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 77

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.55

logP 4.4044

PSA 128.53

MR 148.442

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.08908

PM7_Total_Energy_ev -6424.51268

PM7_Electronic_Energy_ev -65361.37021

PM7_Dipole_Debye 6.66465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -1.616

PM7_COSMO_Area_square_ang 478.91

PM7_COSMO_Volue_cubic_ang 619.68

PM7_Electron_Affinity_ev 1.616

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 7.062

PM7_Global_Hardness_ev 3.531

PM7_Global_Softness_ev 0.2832058906825262

PM7_Chemical_Potential_ev -5.147

PM7_Electronigativity_ev 5.147

PM7_Back_Donation_Energy_ev -0.88275

PM7_Electrophilicity_ev 3.7512898612291137

OPENEYE_Name (~{E})-~{N}-[(3~{S},4~{a}~{R},7~{a}~{S},12~{b}~{S})-3-(cyclopropylmethyl)-9-hydroxy-7~{a}-methyl-7-oxo-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4~{a}-yl]-3-(4-nitrophenyl)prop-2-enamide

SMILES c1cc(ccc1C=CC(=O)NC23CCC(=O)C4(C25c6c(ccc(c6O4)O)CC3N(CC5)CC7CC7)C)[N+](=O)[O-]

Canonical_SMILES O=C(N[C@@]12CCC(=O)[C@@]3([C@@]42CCN([C@@H]1Cc1c4c(O3)c(cc1)O)CC1CC1)C)/C=C/c1ccc(cc1)[N](=O)O

InChI 1/C30H31N3O6/c1-28-24(35)12-13-30(31-25(36)11-6-18-4-8-21(9-5-18)33(37)38)23-16-20-7-10-22(34)27(39-28)26(20)29(28,30)14-15-32(23)17-19-2-3-19/h4-11,19,23,34H,2-3,12-17H2,1H3,(H,31,36)/f/h31H

InChI_3D 1S/C30H32N3O6/c1-28-24(35)12-13-30(31-25(36)11-6-18-4-8-21(9-5-18)33(37)38)23-16-20-7-10-22(34)27(39-28)26(20)29(28,30)14-15-32(23)17-19-2-3-19/h4-11,19,23,34H,2-3,12-17H2,1H3,(H,31,36)(H,37,38)/b11-6+/t23-,28-,29-,30+/m1/s1

AuxInfo 1/1/N:29,20,21,1,2,14,3,4,5,6,15,18,19,22,23,17,30,7,24,8,10,12,25,13,16,9,11,27,26,28,32,31,33,39,35,36,34,37,38/E:(2,3)(4,5)(8,9)(37,38)/F:m/E:m/CRV:33.5/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s9;s6d11;;s7;w14;s15;s8;s13;s18;;s20;;s22;s20s21;s17;s9s22;s13s26;s19s25s26;s27;s24;s23s25s30;s16s28;s10;s33;d13;d16;d33;s11s27;s12;s1;s2;s3;s4;s5;s6;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s29;s29;s29;s30;s30;s32;s39;/rC:-1.7226,1.7399,0;.0123,1.7224,0;.8648,-.5226,0;-1.7125,2.7451,0;.0224,2.7276,0;;-.8602,1.2337,0;.8474,-1.5281,0;-.0369,-2.0184,0;-.8399,3.244,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;-.8778,-.5162,0;-.0169,-1.0249,0;-.027,-2.0248,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;5.4745,-4.5737,0;6.2478,-3.9397,0;-.0518,-4.0277,0;1.686,-4.0481,0;5.3106,-3.5853,0;1.6954,-3.042,0;-.0423,-3.0217,0;-.9106,-3.5298,0;.8239,-3.5335,0;-1.8544,-3.8602,0;3.5607,-3.5661,0;2.5608,-3.5551,0;.834,-2.5336,0;-.8298,4.244,0;-1.6908,4.7527,0;-1.7759,-5.0372,0;-.898,-2.5161,0;.0412,4.7352,0;-1.7134,-2.5237,0;-2.3834,.4124,0;-2.1578,1.4937,0;.4424,1.4675,0;1.3024,-.2807,0;-2.1437,2.9982,0;.4587,2.9719,0;.0093,.4999,0;-1.3133,-.7618,0;.4186,-.7793,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;5.7197,-5.0095,0;5.0028,-4.7397,0;6.503,-3.5097,0;6.627,-4.2656,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;5.4032,-3.094,0;2.1314,-2.7973,0;-1.6892,-4.3321,0;-2.0196,-3.3883,0;-2.3264,-4.0254,0;3.5552,-4.0661,0;3.5662,-3.0661,0;1.2695,-2.2879,0;-2.8209,.1704,0;

Duplicates CHEMBL108406_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108406_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108406_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108406_s0_p0_t0.sdf

Formula	C₃₀H₃₁N₃O₆
MW	529.59
InChIKey	RIXFPTSTMBDFAF-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	77
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.55
logP	4.4044
PSA	128.53
MR	148.442
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.08908
PM7_Total_Energy_ev	-6424.51268
PM7_Electronic_Energy_ev	-65361.37021
PM7_Dipole_Debye	6.66465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-1.616
PM7_COSMO_Area_square_ang	478.91
PM7_COSMO_Volue_cubic_ang	619.68
PM7_Electron_Affinity_ev	1.616
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	7.062
PM7_Global_Hardness_ev	3.531
PM7_Global_Softness_ev	0.2832058906825262
PM7_Chemical_Potential_ev	-5.147
PM7_Electronigativity_ev	5.147
PM7_Back_Donation_Energy_ev	-0.88275
PM7_Electrophilicity_ev	3.7512898612291137
OPENEYE_Name	(~{E})-~{N}-[(3~{S},4~{a}~{R},7~{a}~{S},12~{b}~{S})-3-(cyclopropylmethyl)-9-hydroxy-7~{a}-methyl-7-oxo-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4~{a}-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILES	c1cc(ccc1C=CC(=O)NC23CCC(=O)C4(C25c6c(ccc(c6O4)O)CC3N(CC5)CC7CC7)C)[N+](=O)[O-]
Canonical_SMILES	O=C(N[C@@]12CCC(=O)[C@@]3([C@@]42CCN([C@@H]1Cc1c4c(O3)c(cc1)O)CC1CC1)C)/C=C/c1ccc(cc1)[N](=O)O
InChI	1/C30H31N3O6/c1-28-24(35)12-13-30(31-25(36)11-6-18-4-8-21(9-5-18)33(37)38)23-16-20-7-10-22(34)27(39-28)26(20)29(28,30)14-15-32(23)17-19-2-3-19/h4-11,19,23,34H,2-3,12-17H2,1H3,(H,31,36)/f/h31H
InChI_3D	1S/C30H32N3O6/c1-28-24(35)12-13-30(31-25(36)11-6-18-4-8-21(9-5-18)33(37)38)23-16-20-7-10-22(34)27(39-28)26(20)29(28,30)14-15-32(23)17-19-2-3-19/h4-11,19,23,34H,2-3,12-17H2,1H3,(H,31,36)(H,37,38)/b11-6+/t23-,28-,29-,30+/m1/s1
AuxInfo	1/1/N:29,20,21,1,2,14,3,4,5,6,15,18,19,22,23,17,30,7,24,8,10,12,25,13,16,9,11,27,26,28,32,31,33,39,35,36,34,37,38/E:(2,3)(4,5)(8,9)(37,38)/F:m/E:m/CRV:33.5/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s9;s6d11;;s7;w14;s15;s8;s13;s18;;s20;;s22;s20s21;s17;s9s22;s13s26;s19s25s26;s27;s24;s23s25s30;s16s28;s10;s33;d13;d16;d33;s11s27;s12;s1;s2;s3;s4;s5;s6;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s29;s29;s29;s30;s30;s32;s39;/rC:-1.7226,1.7399,0;.0123,1.7224,0;.8648,-.5226,0;-1.7125,2.7451,0;.0224,2.7276,0;;-.8602,1.2337,0;.8474,-1.5281,0;-.0369,-2.0184,0;-.8399,3.244,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;-.8778,-.5162,0;-.0169,-1.0249,0;-.027,-2.0248,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;5.4745,-4.5737,0;6.2478,-3.9397,0;-.0518,-4.0277,0;1.686,-4.0481,0;5.3106,-3.5853,0;1.6954,-3.042,0;-.0423,-3.0217,0;-.9106,-3.5298,0;.8239,-3.5335,0;-1.8544,-3.8602,0;3.5607,-3.5661,0;2.5608,-3.5551,0;.834,-2.5336,0;-.8298,4.244,0;-1.6908,4.7527,0;-1.7759,-5.0372,0;-.898,-2.5161,0;.0412,4.7352,0;-1.7134,-2.5237,0;-2.3834,.4124,0;-2.1578,1.4937,0;.4424,1.4675,0;1.3024,-.2807,0;-2.1437,2.9982,0;.4587,2.9719,0;.0093,.4999,0;-1.3133,-.7618,0;.4186,-.7793,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;5.7197,-5.0095,0;5.0028,-4.7397,0;6.503,-3.5097,0;6.627,-4.2656,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;5.4032,-3.094,0;2.1314,-2.7973,0;-1.6892,-4.3321,0;-2.0196,-3.3883,0;-2.3264,-4.0254,0;3.5552,-4.0661,0;3.5662,-3.0661,0;1.2695,-2.2879,0;-2.8209,.1704,0;
Duplicates	CHEMBL108406_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108406_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108406_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108406_s0_p0_t0.sdf