CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195582 (2538318)

Formula C₂₉H₂₇NO₇

MW 501.53

InChIKey RILGTTMDSJEPTB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.61

logP 3.7503

PSA 121.21

MR 140.66

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.85942

PM7_Total_Energy_ev -6178.9214

PM7_Electronic_Energy_ev -54765.7498

PM7_Dipole_Debye 2.5893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.323

PM7_LUMO_Energy_ev -2.235

PM7_COSMO_Area_square_ang 494.1

PM7_COSMO_Volue_cubic_ang 577.6

PM7_Electron_Affinity_ev 2.235

PM7_Ionization_Energy_ev 9.323

PM7_Energy_Gap_ev 7.088

PM7_Global_Hardness_ev 3.544

PM7_Global_Softness_ev 0.28216704288939054

PM7_Chemical_Potential_ev -5.779

PM7_Electronigativity_ev 5.779

PM7_Back_Donation_Energy_ev -0.886

PM7_Electrophilicity_ev 4.711743933408578

OPENEYE_Name [(1~{R})-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] (~{E})-4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-4-oxo-but-2-enoate

SMILES c1ccc2c(c1)CCN(C2)C(=O)C=CC(=O)OC(C3=CC(=O)c4c(c(ccc4O)O)C3=O)CC=C(C)C

Canonical_SMILES O=C(O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)/C=C/C(=O)N1CCc2c(C1)cccc2

InChI 1/C29H27NO7/c1-17(2)7-10-24(20-15-23(33)27-21(31)8-9-22(32)28(27)29(20)36)37-26(35)12-11-25(34)30-14-13-18-5-3-4-6-19(18)16-30/h3-9,11-12,15,24,31-32H,10,13-14,16H2,1-2H3

InChI_3D 1S/C29H27NO7/c1-17(2)7-10-24(20-15-23(33)27-21(31)8-9-22(32)28(27)29(20)36)37-26(35)12-11-25(34)30-14-13-18-5-3-4-6-19(18)16-30/h3-9,11-12,15,24,31-32H,10,13-14,16H2,1-2H3/b12-11+/t24-/m1/s1

AuxInfo 1/0/N:26,27,1,2,3,4,19,5,6,28,17,18,23,25,13,24,20,9,10,16,11,12,14,29,21,22,7,8,15,30,35,36,31,33,34,32,37/E:(1,2)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;d4s9;s5d7;s6d8;;s7s13;s8;d13s15;;w17;;d19;s17;s18;s9;s10;s23;s20;s20;s19;s16s28;s21s24s25;d14;d15;d21;d22;s11;s12;s22s29;s1;s2;s3;s4;s5;s6;s13;s17;s18;s19;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s35;s36;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;9.353,6.81,0;8.3473,6.8151,0;9.3442,5.0729,0;8.3385,5.0793,0;1.7371,0,0;1.7414,1.0089,0;9.8464,5.9396,0;7.8351,5.9498,0;9.3332,3.3352,0;9.8387,4.2037,0;7.8274,4.2165,0;8.3275,3.3416,0;4.3588,2.4968,0;5.2275,2.9921,0;6.8136,.7516,0;7.309,-.1171,0;4.3535,1.4968,0;6.0908,2.4875,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;6.8044,-.9804,0;8.309,-.1224,0;7.3183,1.6149,0;7.8229,2.4783,0;3.4848,1.0014,0;10.8387,4.1987,0;6.8274,4.2242,0;5.2168,.9922,0;6.0855,1.4875,0;10.8463,5.9348,0;6.8351,5.9548,0;6.9595,2.9829,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;9.6058,7.2414,0;8.1007,7.2501,0;9.581,2.901,0;3.9271,2.7491,0;5.2302,3.4921,0;6.3136,.7543,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;6.3727,-.7281,0;7.2361,-1.2327,0;6.5521,-1.4121,0;8.3063,-.6224,0;8.3117,.3776,0;8.809,-.1251,0;7.7499,1.3626,0;6.8866,1.8672,0;8.2545,2.226,0;11.0943,5.5006,0;6.5873,6.3891,0;

Duplicates CHEMBL5195582

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195582.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195582.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195582.sdf

Formula	C₂₉H₂₇NO₇
MW	501.53
InChIKey	RILGTTMDSJEPTB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.61
logP	3.7503
PSA	121.21
MR	140.66
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.85942
PM7_Total_Energy_ev	-6178.9214
PM7_Electronic_Energy_ev	-54765.7498
PM7_Dipole_Debye	2.5893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.323
PM7_LUMO_Energy_ev	-2.235
PM7_COSMO_Area_square_ang	494.1
PM7_COSMO_Volue_cubic_ang	577.6
PM7_Electron_Affinity_ev	2.235
PM7_Ionization_Energy_ev	9.323
PM7_Energy_Gap_ev	7.088
PM7_Global_Hardness_ev	3.544
PM7_Global_Softness_ev	0.28216704288939054
PM7_Chemical_Potential_ev	-5.779
PM7_Electronigativity_ev	5.779
PM7_Back_Donation_Energy_ev	-0.886
PM7_Electrophilicity_ev	4.711743933408578
OPENEYE_Name	[(1~{R})-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] (~{E})-4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-4-oxo-but-2-enoate
SMILES	c1ccc2c(c1)CCN(C2)C(=O)C=CC(=O)OC(C3=CC(=O)c4c(c(ccc4O)O)C3=O)CC=C(C)C
Canonical_SMILES	O=C(O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)/C=C/C(=O)N1CCc2c(C1)cccc2
InChI	1/C29H27NO7/c1-17(2)7-10-24(20-15-23(33)27-21(31)8-9-22(32)28(27)29(20)36)37-26(35)12-11-25(34)30-14-13-18-5-3-4-6-19(18)16-30/h3-9,11-12,15,24,31-32H,10,13-14,16H2,1-2H3
InChI_3D	1S/C29H27NO7/c1-17(2)7-10-24(20-15-23(33)27-21(31)8-9-22(32)28(27)29(20)36)37-26(35)12-11-25(34)30-14-13-18-5-3-4-6-19(18)16-30/h3-9,11-12,15,24,31-32H,10,13-14,16H2,1-2H3/b12-11+/t24-/m1/s1
AuxInfo	1/0/N:26,27,1,2,3,4,19,5,6,28,17,18,23,25,13,24,20,9,10,16,11,12,14,29,21,22,7,8,15,30,35,36,31,33,34,32,37/E:(1,2)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;d4s9;s5d7;s6d8;;s7s13;s8;d13s15;;w17;;d19;s17;s18;s9;s10;s23;s20;s20;s19;s16s28;s21s24s25;d14;d15;d21;d22;s11;s12;s22s29;s1;s2;s3;s4;s5;s6;s13;s17;s18;s19;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s35;s36;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;9.353,6.81,0;8.3473,6.8151,0;9.3442,5.0729,0;8.3385,5.0793,0;1.7371,0,0;1.7414,1.0089,0;9.8464,5.9396,0;7.8351,5.9498,0;9.3332,3.3352,0;9.8387,4.2037,0;7.8274,4.2165,0;8.3275,3.3416,0;4.3588,2.4968,0;5.2275,2.9921,0;6.8136,.7516,0;7.309,-.1171,0;4.3535,1.4968,0;6.0908,2.4875,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;6.8044,-.9804,0;8.309,-.1224,0;7.3183,1.6149,0;7.8229,2.4783,0;3.4848,1.0014,0;10.8387,4.1987,0;6.8274,4.2242,0;5.2168,.9922,0;6.0855,1.4875,0;10.8463,5.9348,0;6.8351,5.9548,0;6.9595,2.9829,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;9.6058,7.2414,0;8.1007,7.2501,0;9.581,2.901,0;3.9271,2.7491,0;5.2302,3.4921,0;6.3136,.7543,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;6.3727,-.7281,0;7.2361,-1.2327,0;6.5521,-1.4121,0;8.3063,-.6224,0;8.3117,.3776,0;8.809,-.1251,0;7.7499,1.3626,0;6.8866,1.8672,0;8.2545,2.226,0;11.0943,5.5006,0;6.5873,6.3891,0;
Duplicates	CHEMBL5195582
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195582.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195582.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195582.sdf