CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106189_s0_p0_t1 (6501)

Formula C₃₀H₃₀N₃O₆

MW 528.58

InChIKey SOMLNFVGFKTNRL-YWEYDRLLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 75

Rotat_Bonds 7

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 1

XLogP3 0

XLogP 3.33

logP 4.5032

PSA 125.89

MR 150.511

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.82828

PM7_Total_Energy_ev -6408.26185

PM7_Electronic_Energy_ev -64582.42047

PM7_Dipole_Debye 14.51795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.575

PM7_LUMO_Energy_ev -3.999

PM7_COSMO_Area_square_ang 482.12

PM7_COSMO_Volue_cubic_ang 607.39

PM7_Electron_Affinity_ev 3.999

PM7_Ionization_Energy_ev 11.575

PM7_Energy_Gap_ev 7.576

PM7_Global_Hardness_ev 3.788

PM7_Global_Softness_ev 0.26399155227032733

PM7_Chemical_Potential_ev -7.787

PM7_Electronigativity_ev 7.787

PM7_Back_Donation_Energy_ev -0.947

PM7_Electrophilicity_ev 8.003876583949314

OPENEYE_Name (~{E})-~{N}-[(3~{S},4~{S},4~{a}~{R},7~{a}~{S},12~{b}~{S})-3-(cyclopropylmethyl)-9-hydroxy-7~{a}-methyl-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)O)CC3[NH+](CC5)CC7CC7)C)N(=O)=O

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

InChI 1/C30H29N3O6/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/h4-13,19,23,34H,2-3,14-17H2,1H3,(H,31,36)/p+1/fC30H30N3O6/h31-32H/q+1

InChI_3D 1S/C30H29N3O6/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/h4-13,19,23,34H,2-3,14-17H2,1H3,(H,31,36)/p+1/b11-6+/t23-,28+,29+,30-/m0/s1

AuxInfo 1/1/N:29,20,21,1,2,16,3,4,5,6,17,13,14,22,23,19,30,7,24,8,10,12,25,15,18,9,11,28,26,27,31,33,32,39,34,35,36,37,38/E:(2,3)(4,5)(8,9)(37,38)/F:m/E:m/CRV:33.5/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s9;s6d11;;d13;s13;s7;w16;s17;s8;;s20;;s22;s20s21;s19;s9s22;s14s25s26;s15s26;s28;s24;s18s27;s10;s23s25s30;d15;d18;d32;d32;s11s28;s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s29;s29;s29;s30;s30;s31;s33;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;-.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;4.1298,-7.0214,0;5.1126,-7.206,0;-.0518,-4.0277,0;1.686,-4.0481,0;4.7815,-6.2604,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;-.9106,-3.5298,0;-1.8544,-3.8602,0;3.6711,-4.9077,0;.834,-2.5336,0;-.8298,4.244,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-.898,-2.5161,0;-1.6908,4.7527,0;.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;3.9537,-7.4893,0;3.6994,-6.7669,0;5.606,-7.125,0;5.1068,-7.706,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;5.2173,-6.0154,0;1.69,-3.542,0;-1.6892,-4.3321,0;-2.0196,-3.3883,0;-2.3264,-4.0254,0;3.2847,-5.225,0;4.0576,-4.5905,0;1.2695,-2.2879,0;2.8865,-3.1757,0;-2.8209,.1704,0;

Duplicates CHEMBL106189_s0_p0_t1;CHEMBL106189_s0_p7_t0;CHEMBL106189_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106189_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106189_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106189_s0_p0_t1.sdf

Formula	C₃₀H₃₀N₃O₆
MW	528.58
InChIKey	SOMLNFVGFKTNRL-YWEYDRLLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	75
Rotat_Bonds	7
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	1
XLogP3	0
XLogP	3.33
logP	4.5032
PSA	125.89
MR	150.511
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.82828
PM7_Total_Energy_ev	-6408.26185
PM7_Electronic_Energy_ev	-64582.42047
PM7_Dipole_Debye	14.51795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.575
PM7_LUMO_Energy_ev	-3.999
PM7_COSMO_Area_square_ang	482.12
PM7_COSMO_Volue_cubic_ang	607.39
PM7_Electron_Affinity_ev	3.999
PM7_Ionization_Energy_ev	11.575
PM7_Energy_Gap_ev	7.576
PM7_Global_Hardness_ev	3.788
PM7_Global_Softness_ev	0.26399155227032733
PM7_Chemical_Potential_ev	-7.787
PM7_Electronigativity_ev	7.787
PM7_Back_Donation_Energy_ev	-0.947
PM7_Electrophilicity_ev	8.003876583949314
OPENEYE_Name	(~{E})-~{N}-[(3~{S},4~{S},4~{a}~{R},7~{a}~{S},12~{b}~{S})-3-(cyclopropylmethyl)-9-hydroxy-7~{a}-methyl-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)O)CC3[NH+](CC5)CC7CC7)C)N(=O)=O
Canonical_SMILES	O=C(N[C@@]12C=CC(=O)[C@@]3([C@@]42CC[N@H+]([C@H]1Cc1c4c(O3)c(cc1)O)CC1CC1)C)/C=C/c1ccc(cc1)N(=O)=O
InChI	1/C30H29N3O6/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/h4-13,19,23,34H,2-3,14-17H2,1H3,(H,31,36)/p+1/fC30H30N3O6/h31-32H/q+1
InChI_3D	1S/C30H29N3O6/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/h4-13,19,23,34H,2-3,14-17H2,1H3,(H,31,36)/p+1/b11-6+/t23-,28+,29+,30-/m0/s1
AuxInfo	1/1/N:29,20,21,1,2,16,3,4,5,6,17,13,14,22,23,19,30,7,24,8,10,12,25,15,18,9,11,28,26,27,31,33,32,39,34,35,36,37,38/E:(2,3)(4,5)(8,9)(37,38)/F:m/E:m/CRV:33.5/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s9;s6d11;;d13;s13;s7;w16;s17;s8;;s20;;s22;s20s21;s19;s9s22;s14s25s26;s15s26;s28;s24;s18s27;s10;s23s25s30;d15;d18;d32;d32;s11s28;s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s29;s29;s29;s30;s30;s31;s33;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;-.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;4.1298,-7.0214,0;5.1126,-7.206,0;-.0518,-4.0277,0;1.686,-4.0481,0;4.7815,-6.2604,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;-.9106,-3.5298,0;-1.8544,-3.8602,0;3.6711,-4.9077,0;.834,-2.5336,0;-.8298,4.244,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-.898,-2.5161,0;-1.6908,4.7527,0;.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;3.9537,-7.4893,0;3.6994,-6.7669,0;5.606,-7.125,0;5.1068,-7.706,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;5.2173,-6.0154,0;1.69,-3.542,0;-1.6892,-4.3321,0;-2.0196,-3.3883,0;-2.3264,-4.0254,0;3.2847,-5.225,0;4.0576,-4.5905,0;1.2695,-2.2879,0;2.8865,-3.1757,0;-2.8209,.1704,0;
Duplicates	CHEMBL106189_s0_p0_t1;CHEMBL106189_s0_p7_t0;CHEMBL106189_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106189_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106189_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106189_s0_p0_t1.sdf