CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110666_s0_p7_t0 (11537)

Formula C₂₈H₂₈N₃O₆

MW 502.55

InChIKey OIFWWNKFALFTTK-HNLNLDPHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.69

logP 3.9174

PSA 118.73

MR 141.093

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.93885

PM7_Total_Energy_ev -6132.3824

PM7_Electronic_Energy_ev -59066.31012

PM7_Dipole_Debye 15.38462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.443

PM7_LUMO_Energy_ev -3.977

PM7_COSMO_Area_square_ang 467.67

PM7_COSMO_Volue_cubic_ang 573.54

PM7_Electron_Affinity_ev 3.977

PM7_Ionization_Energy_ev 11.443

PM7_Energy_Gap_ev 7.466

PM7_Global_Hardness_ev 3.733

PM7_Global_Softness_ev 0.2678810608090008

PM7_Chemical_Potential_ev -7.71

PM7_Electronigativity_ev 7.71

PM7_Back_Donation_Energy_ev -0.93325

PM7_Electrophilicity_ev 7.961974283418162

OPENEYE_Name (~{E})-~{N}-[(3~{R},4~{a}~{R},7~{a}~{S},12~{b}~{S})-9-methoxy-3,7~{a}-dimethyl-7-oxo-2,3,4,13-tetrahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4~{a}-yl]-3-(4-nitrophenyl)prop-2-enamide

SMILES c1cc(ccc1C=CC(=O)NC23C=CC(=O)C4(C25c6c(ccc(c6O4)OC)CC3[NH+](CC5)C)C)[N+](=O)[O-]

Canonical_SMILES COc1ccc2c3c1O[C@]1([C@]43CC[N@H+]([C@H](C2)[C@]4(C=CC1=O)NC(=O)/C=C/c1ccc(cc1)[N](=O)O)C)C

InChI 1/C28H27N3O6/c1-26-22(32)12-13-28(29-23(33)11-6-17-4-8-19(9-5-17)31(34)35)21-16-18-7-10-20(36-3)25(37-26)24(18)27(26,28)14-15-30(21)2/h4-13,21H,14-16H2,1-3H3,(H,29,33)/p+1/fC28H28N3O6/h29-30H/q+1

InChI_3D 1S/C28H28N3O6/c1-26-22(32)12-13-28(29-23(33)11-6-17-4-8-19(9-5-17)31(34)35)21-16-18-7-10-20(36-3)25(37-26)24(18)27(26,28)14-15-30(21)2/h4-13,21H,14-16H2,1-3H3,(H,29,33)(H,34,35)/p+1/b11-6+/t21-,26-,27-,28+/m1/s1

AuxInfo 1/1/N:26,27,28,1,2,16,3,4,5,6,17,13,14,20,21,19,7,8,10,12,22,15,18,9,11,25,23,24,30,29,31,33,34,32,35,37,36/E:(4,5)(8,9)(34,35)/F:m/E:m/CRV:31.5/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s9;s6d11;;d13;s13;s7;w16;s17;s8;;s20;s19;s9s20;s14s22s23;s15s23;s25;;;s21s22s27;s18s24;s10;s31;d15;d18;d31;s11s25;s12s28;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s19;s19;s20;s20;s21;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s30;s29;/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;-.0423,-5.0338,0;.826,-4.5359,0;-.9106,-4.5359,0;-.8778,-.5162,0;-.0169,-1.0249,0;-.027,-2.0248,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;-.9106,-3.5298,0;-1.8544,-3.8602,0;3.7006,-2.2272,0;-3.2585,-.0716,0;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;-.0423,-5.5338,0;1.2589,-4.7861,0;-1.3133,-.7618,0;.4186,-.7793,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;1.69,-3.542,0;-1.6892,-4.3321,0;-2.0196,-3.3883,0;-2.3264,-4.0254,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;-3.0165,-.5091,0;-3.5005,.3659,0;-3.696,-.3136,0;1.2695,-2.2879,0;2.878,-3.9416,0;

Duplicates CHEMBL110666_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110666_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110666_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110666_s0_p7_t0.sdf

Formula	C₂₈H₂₈N₃O₆
MW	502.55
InChIKey	OIFWWNKFALFTTK-HNLNLDPHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.69
logP	3.9174
PSA	118.73
MR	141.093
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.93885
PM7_Total_Energy_ev	-6132.3824
PM7_Electronic_Energy_ev	-59066.31012
PM7_Dipole_Debye	15.38462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.443
PM7_LUMO_Energy_ev	-3.977
PM7_COSMO_Area_square_ang	467.67
PM7_COSMO_Volue_cubic_ang	573.54
PM7_Electron_Affinity_ev	3.977
PM7_Ionization_Energy_ev	11.443
PM7_Energy_Gap_ev	7.466
PM7_Global_Hardness_ev	3.733
PM7_Global_Softness_ev	0.2678810608090008
PM7_Chemical_Potential_ev	-7.71
PM7_Electronigativity_ev	7.71
PM7_Back_Donation_Energy_ev	-0.93325
PM7_Electrophilicity_ev	7.961974283418162
OPENEYE_Name	(~{E})-~{N}-[(3~{R},4~{a}~{R},7~{a}~{S},12~{b}~{S})-9-methoxy-3,7~{a}-dimethyl-7-oxo-2,3,4,13-tetrahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4~{a}-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILES	c1cc(ccc1C=CC(=O)NC23C=CC(=O)C4(C25c6c(ccc(c6O4)OC)CC3[NH+](CC5)C)C)[N+](=O)[O-]
Canonical_SMILES	COc1ccc2c3c1O[C@]1([C@]43CC[N@H+]([C@H](C2)[C@]4(C=CC1=O)NC(=O)/C=C/c1ccc(cc1)[N](=O)O)C)C
InChI	1/C28H27N3O6/c1-26-22(32)12-13-28(29-23(33)11-6-17-4-8-19(9-5-17)31(34)35)21-16-18-7-10-20(36-3)25(37-26)24(18)27(26,28)14-15-30(21)2/h4-13,21H,14-16H2,1-3H3,(H,29,33)/p+1/fC28H28N3O6/h29-30H/q+1
InChI_3D	1S/C28H28N3O6/c1-26-22(32)12-13-28(29-23(33)11-6-17-4-8-19(9-5-17)31(34)35)21-16-18-7-10-20(36-3)25(37-26)24(18)27(26,28)14-15-30(21)2/h4-13,21H,14-16H2,1-3H3,(H,29,33)(H,34,35)/p+1/b11-6+/t21-,26-,27-,28+/m1/s1
AuxInfo	1/1/N:26,27,28,1,2,16,3,4,5,6,17,13,14,20,21,19,7,8,10,12,22,15,18,9,11,25,23,24,30,29,31,33,34,32,35,37,36/E:(4,5)(8,9)(34,35)/F:m/E:m/CRV:31.5/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s9;s6d11;;d13;s13;s7;w16;s17;s8;;s20;s19;s9s20;s14s22s23;s15s23;s25;;;s21s22s27;s18s24;s10;s31;d15;d18;d31;s11s25;s12s28;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s19;s19;s20;s20;s21;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s30;s29;/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;-.0423,-5.0338,0;.826,-4.5359,0;-.9106,-4.5359,0;-.8778,-.5162,0;-.0169,-1.0249,0;-.027,-2.0248,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;-.9106,-3.5298,0;-1.8544,-3.8602,0;3.7006,-2.2272,0;-3.2585,-.0716,0;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;-.0423,-5.5338,0;1.2589,-4.7861,0;-1.3133,-.7618,0;.4186,-.7793,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;1.69,-3.542,0;-1.6892,-4.3321,0;-2.0196,-3.3883,0;-2.3264,-4.0254,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;-3.0165,-.5091,0;-3.5005,.3659,0;-3.696,-.3136,0;1.2695,-2.2879,0;2.878,-3.9416,0;
Duplicates	CHEMBL110666_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110666_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110666_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110666_s0_p7_t0.sdf