CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107164_s0_p7_t0 (7624)

Formula C₂₇H₂₈N₃O₆

MW 490.53

InChIKey CEBCASROENGJPG-NWNZJKCFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 3.8384

PSA 129.73

MR 137.098

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.71875

PM7_Total_Energy_ev -6010.53688

PM7_Electronic_Energy_ev -57661.51946

PM7_Dipole_Debye 14.60999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.686

PM7_LUMO_Energy_ev -4

PM7_COSMO_Area_square_ang 448.09

PM7_COSMO_Volue_cubic_ang 557.42

PM7_Electron_Affinity_ev 4

PM7_Ionization_Energy_ev 11.686

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -7.843

PM7_Electronigativity_ev 7.843

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 8.003206999739787

OPENEYE_Name (~{E})-~{N}-[(3~{R},4~{a}~{R},7~{a}~{S},12~{b}~{S})-9-hydroxy-3,7~{a}-dimethyl-7-oxo-2,3,4,5,6,13-hexahydro-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)NC23CCC(=O)C4(C25c6c(ccc(c6O4)O)CC3[NH+](CC5)C)C)[N+](=O)[O-]

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

InChI 1/C27H27N3O6/c1-25-21(32)11-12-27(28-22(33)10-5-16-3-7-18(8-4-16)30(34)35)20-15-17-6-9-19(31)24(36-25)23(17)26(25,27)13-14-29(20)2/h3-10,20,31H,11-15H2,1-2H3,(H,28,33)/p+1/fC27H28N3O6/h28-29H/q+1

InChI_3D 1S/C27H28N3O6/c1-25-21(32)11-12-27(28-22(33)10-5-16-3-7-18(8-4-16)30(34)35)20-15-17-6-9-19(31)24(36-25)23(17)26(25,27)13-14-29(20)2/h3-10,20,31H,11-15H2,1-2H3,(H,28,33)(H,34,35)/p+1/b10-5+/t20-,25-,26-,27+/m1/s1

AuxInfo 1/1/N:26,27,1,2,14,3,4,5,6,15,18,19,20,21,17,7,8,10,12,22,13,16,9,11,24,23,25,29,28,30,36,32,33,31,34,35/E:(3,4)(7,8)(34,35)/F:m/E:m/CRV:30.5/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s9;s6d11;;s7;w14;s15;s8;s13;s18;;s20;s17;s9s20;s13s23;s19s22s23;s24;;s21s22s27;s16s25;s10;s30;d13;d16;d30;s11s24;s12;s1;s2;s3;s4;s5;s6;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s26;s26;s27;s27;s27;s29;s36;s28;/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;-.0518,-4.0277,0;1.686,-4.0481,0;1.6954,-3.042,0;-.0423,-3.0217,0;-.9106,-3.5298,0;.8239,-3.5335,0;-1.8544,-3.8602,0;3.6711,-4.9077,0;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;-.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;4.0576,-4.5905,0;3.9884,-5.2942,0;3.2847,-5.225,0;1.2695,-2.2879,0;-2.8209,.1704,0;2.8865,-3.1757,0;

Duplicates CHEMBL107164_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107164_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107164_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107164_s0_p7_t0.sdf

Formula	C₂₇H₂₈N₃O₆
MW	490.53
InChIKey	CEBCASROENGJPG-NWNZJKCFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	3.8384
PSA	129.73
MR	137.098
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.71875
PM7_Total_Energy_ev	-6010.53688
PM7_Electronic_Energy_ev	-57661.51946
PM7_Dipole_Debye	14.60999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.686
PM7_LUMO_Energy_ev	-4
PM7_COSMO_Area_square_ang	448.09
PM7_COSMO_Volue_cubic_ang	557.42
PM7_Electron_Affinity_ev	4
PM7_Ionization_Energy_ev	11.686
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-7.843
PM7_Electronigativity_ev	7.843
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	8.003206999739787
OPENEYE_Name	(~{E})-~{N}-[(3~{R},4~{a}~{R},7~{a}~{S},12~{b}~{S})-9-hydroxy-3,7~{a}-dimethyl-7-oxo-2,3,4,5,6,13-hexahydro-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)NC23CCC(=O)C4(C25c6c(ccc(c6O4)O)CC3[NH+](CC5)C)C)[N+](=O)[O-]
Canonical_SMILES	O=C(N[C@@]12CCC(=O)[C@@]3([C@@]42CC[N@H+]([C@@H]1Cc1c4c(O3)c(cc1)O)C)C)/C=C/c1ccc(cc1)[N](=O)O
InChI	1/C27H27N3O6/c1-25-21(32)11-12-27(28-22(33)10-5-16-3-7-18(8-4-16)30(34)35)20-15-17-6-9-19(31)24(36-25)23(17)26(25,27)13-14-29(20)2/h3-10,20,31H,11-15H2,1-2H3,(H,28,33)/p+1/fC27H28N3O6/h28-29H/q+1
InChI_3D	1S/C27H28N3O6/c1-25-21(32)11-12-27(28-22(33)10-5-16-3-7-18(8-4-16)30(34)35)20-15-17-6-9-19(31)24(36-25)23(17)26(25,27)13-14-29(20)2/h3-10,20,31H,11-15H2,1-2H3,(H,28,33)(H,34,35)/p+1/b10-5+/t20-,25-,26-,27+/m1/s1
AuxInfo	1/1/N:26,27,1,2,14,3,4,5,6,15,18,19,20,21,17,7,8,10,12,22,13,16,9,11,24,23,25,29,28,30,36,32,33,31,34,35/E:(3,4)(7,8)(34,35)/F:m/E:m/CRV:30.5/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s9;s6d11;;s7;w14;s15;s8;s13;s18;;s20;s17;s9s20;s13s23;s19s22s23;s24;;s21s22s27;s16s25;s10;s30;d13;d16;d30;s11s24;s12;s1;s2;s3;s4;s5;s6;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s26;s26;s27;s27;s27;s29;s36;s28;/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;-.0518,-4.0277,0;1.686,-4.0481,0;1.6954,-3.042,0;-.0423,-3.0217,0;-.9106,-3.5298,0;.8239,-3.5335,0;-1.8544,-3.8602,0;3.6711,-4.9077,0;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;-.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;4.0576,-4.5905,0;3.9884,-5.2942,0;3.2847,-5.225,0;1.2695,-2.2879,0;-2.8209,.1704,0;2.8865,-3.1757,0;
Duplicates	CHEMBL107164_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107164_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107164_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107164_s0_p7_t0.sdf