CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105827_s0_p0_t0 (6072)

Formula C₃₀H₃₃N₃O₆

MW 531.61

InChIKey PDLDCRKROORTJW-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 79

Rotat_Bonds 8

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 0.98

logP 4.3238

PSA 128.53

MR 148.124

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.34956

PM7_Total_Energy_ev -6452.36452

PM7_Electronic_Energy_ev -66592.50747

PM7_Dipole_Debye 7.02805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -1.295

PM7_COSMO_Area_square_ang 481.2

PM7_COSMO_Volue_cubic_ang 628.29

PM7_Electron_Affinity_ev 1.295

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 7.434

PM7_Global_Hardness_ev 3.717

PM7_Global_Softness_ev 0.26903416733925206

PM7_Chemical_Potential_ev -5.012

PM7_Electronigativity_ev 5.012

PM7_Back_Donation_Energy_ev -0.92925

PM7_Electrophilicity_ev 3.3790885122410548

OPENEYE_Name ~{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)propanamide

SMILES c1cc(c2c3c1CC4C5(C3(CCN4CC6CC6)C(O2)(C(=O)CC5)C)NC(=O)CCc7ccc(cc7)[N+](=O)[O-])O

Canonical_SMILES O=C(N[C@@]12CCC(=O)[C@@]3([C@@]42CCN([C@@H]1Cc1c4c(O3)c(cc1)O)CC1CC1)C)CCc1ccc(cc1)[N](=O)O

InChI 1/C30H33N3O6/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/h4-5,7-10,19,23,34H,2-3,6,11-17H2,1H3,(H,31,36)/f/h31H

InChI_3D 1S/C30H34N3O6/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/h4-5,7-10,19,23,34H,2-3,6,11-17H2,1H3,(H,31,36)(H,37,38)/t23-,28-,29-,30+/m1/s1

AuxInfo 1/1/N:27,18,19,2,3,28,1,4,5,6,29,16,17,20,21,15,30,9,22,7,10,12,23,13,14,8,11,25,24,26,32,31,33,39,35,36,34,37,38/E:(2,3)(4,5)(8,9)(37,38)/F:m/E:m/CRV:33.5/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;d7;s2d3;s4d5;s8;s6d11;;;s7;s13;s16;;s18;;s20;s18s19;s15;s8s20;s13s24;s17s23s24;s25;s9;s14s28;s22;s21s23s30;s14s26;s10;s33;d13;d14;d33;s11s25;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s27;s27;s27;s28;s28;s29;s29;s30;s30;s32;s39;/rC:.8648,-.5226,0;4.2037,-1.935,0;4.2212,-.2001,0;5.2089,-1.9451,0;5.2264,-.2102,0;;.8474,-1.5281,0;-.0369,-2.0184,0;3.715,-1.0625,0;5.7253,-1.0828,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;1.705,-2.0423,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;4.7245,-4.5655,0;5.4978,-3.9314,0;-.0518,-4.0277,0;1.686,-4.0481,0;4.5607,-3.5771,0;1.6954,-3.042,0;-.0423,-3.0217,0;-.9106,-3.5298,0;.8239,-3.5335,0;-1.8544,-3.8602,0;2.715,-1.0524,0;1.7151,-1.0424,0;3.5607,-3.5661,0;2.5608,-3.5551,0;.834,-2.5336,0;6.7252,-1.0929,0;7.2165,-1.9639,0;-1.7759,-5.0372,0;2.5659,-2.551,0;7.2339,-.2319,0;-1.7134,-2.5237,0;-1.7409,.0255,0;1.3024,-.2807,0;3.9487,-2.3651,0;3.975,.2351,0;5.4532,-2.3814,0;5.4794,.221,0;.0093,.4999,0;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;4.9697,-5.0012,0;4.2529,-4.7315,0;5.753,-3.5015,0;5.877,-4.2573,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;4.6533,-3.0857,0;1.69,-3.542,0;-1.6892,-4.3321,0;-2.0196,-3.3883,0;-2.3264,-4.0254,0;2.7201,-.5525,0;2.71,-1.5524,0;1.7201,-.5424,0;1.2151,-1.0373,0;3.5552,-4.0661,0;3.5662,-3.0661,0;.4035,-2.2792,0;-2.1784,-.2165,0;

Duplicates CHEMBL105827_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105827_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105827_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105827_s0_p0_t0.sdf

Formula	C₃₀H₃₃N₃O₆
MW	531.61
InChIKey	PDLDCRKROORTJW-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	79
Rotat_Bonds	8
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	0.98
logP	4.3238
PSA	128.53
MR	148.124
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.34956
PM7_Total_Energy_ev	-6452.36452
PM7_Electronic_Energy_ev	-66592.50747
PM7_Dipole_Debye	7.02805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-1.295
PM7_COSMO_Area_square_ang	481.2
PM7_COSMO_Volue_cubic_ang	628.29
PM7_Electron_Affinity_ev	1.295
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	7.434
PM7_Global_Hardness_ev	3.717
PM7_Global_Softness_ev	0.26903416733925206
PM7_Chemical_Potential_ev	-5.012
PM7_Electronigativity_ev	5.012
PM7_Back_Donation_Energy_ev	-0.92925
PM7_Electrophilicity_ev	3.3790885122410548
OPENEYE_Name	~{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)propanamide
SMILES	c1cc(c2c3c1CC4C5(C3(CCN4CC6CC6)C(O2)(C(=O)CC5)C)NC(=O)CCc7ccc(cc7)[N+](=O)[O-])O
Canonical_SMILES	O=C(N[C@@]12CCC(=O)[C@@]3([C@@]42CCN([C@@H]1Cc1c4c(O3)c(cc1)O)CC1CC1)C)CCc1ccc(cc1)[N](=O)O
InChI	1/C30H33N3O6/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/h4-5,7-10,19,23,34H,2-3,6,11-17H2,1H3,(H,31,36)/f/h31H
InChI_3D	1S/C30H34N3O6/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/h4-5,7-10,19,23,34H,2-3,6,11-17H2,1H3,(H,31,36)(H,37,38)/t23-,28-,29-,30+/m1/s1
AuxInfo	1/1/N:27,18,19,2,3,28,1,4,5,6,29,16,17,20,21,15,30,9,22,7,10,12,23,13,14,8,11,25,24,26,32,31,33,39,35,36,34,37,38/E:(2,3)(4,5)(8,9)(37,38)/F:m/E:m/CRV:33.5/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;d7;s2d3;s4d5;s8;s6d11;;;s7;s13;s16;;s18;;s20;s18s19;s15;s8s20;s13s24;s17s23s24;s25;s9;s14s28;s22;s21s23s30;s14s26;s10;s33;d13;d14;d33;s11s25;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s27;s27;s27;s28;s28;s29;s29;s30;s30;s32;s39;/rC:.8648,-.5226,0;4.2037,-1.935,0;4.2212,-.2001,0;5.2089,-1.9451,0;5.2264,-.2102,0;;.8474,-1.5281,0;-.0369,-2.0184,0;3.715,-1.0625,0;5.7253,-1.0828,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;1.705,-2.0423,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;4.7245,-4.5655,0;5.4978,-3.9314,0;-.0518,-4.0277,0;1.686,-4.0481,0;4.5607,-3.5771,0;1.6954,-3.042,0;-.0423,-3.0217,0;-.9106,-3.5298,0;.8239,-3.5335,0;-1.8544,-3.8602,0;2.715,-1.0524,0;1.7151,-1.0424,0;3.5607,-3.5661,0;2.5608,-3.5551,0;.834,-2.5336,0;6.7252,-1.0929,0;7.2165,-1.9639,0;-1.7759,-5.0372,0;2.5659,-2.551,0;7.2339,-.2319,0;-1.7134,-2.5237,0;-1.7409,.0255,0;1.3024,-.2807,0;3.9487,-2.3651,0;3.975,.2351,0;5.4532,-2.3814,0;5.4794,.221,0;.0093,.4999,0;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;4.9697,-5.0012,0;4.2529,-4.7315,0;5.753,-3.5015,0;5.877,-4.2573,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;4.6533,-3.0857,0;1.69,-3.542,0;-1.6892,-4.3321,0;-2.0196,-3.3883,0;-2.3264,-4.0254,0;2.7201,-.5525,0;2.71,-1.5524,0;1.7201,-.5424,0;1.2151,-1.0373,0;3.5552,-4.0661,0;3.5662,-3.0661,0;.4035,-2.2792,0;-2.1784,-.2165,0;
Duplicates	CHEMBL105827_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105827_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105827_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105827_s0_p0_t0.sdf