CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108353_s0_p0_t0 (8917)

Formula C₂₇H₃₂N₄O₁₁

MW 588.57

InChIKey XTEPKSYKFBUTLA-SFAPNOKWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 15

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -4.19

logP 0.2566

PSA 274.04

MR 143.548

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.66739

PM7_Total_Energy_ev -7742.08003

PM7_Electronic_Energy_ev -75236.34217

PM7_Dipole_Debye 3.48646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.83

PM7_LUMO_Energy_ev -1.383

PM7_COSMO_Area_square_ang 523.61

PM7_COSMO_Volue_cubic_ang 643.32

PM7_Electron_Affinity_ev 1.383

PM7_Ionization_Energy_ev 8.83

PM7_Energy_Gap_ev 7.447

PM7_Global_Hardness_ev 3.7235

PM7_Global_Softness_ev 0.26856452262656105

PM7_Chemical_Potential_ev -5.1065

PM7_Electronigativity_ev 5.1065

PM7_Back_Donation_Energy_ev -0.930875

PM7_Electrophilicity_ev 3.501590204109037

OPENEYE_Name (4~{S})-5-[[(5~{R},5~{a}~{R},6~{S},6~{a}~{R},7~{S},10~{a}~{R})-9-carbamoyl-7-(dimethylamino)-1,6,10,10~{a},11-pentahydroxy-5-methyl-8,12-dioxo-5~{a},6,6~{a},7-tetrahydro-5~{H}-tetracen-2-yl]amino]-4-amino-5-oxo-pentanoic acid

SMILES c1cc(c(c2c1C(C3C(=C(C4(C(=C(C(=O)C(C4C3O)N(C)C)C(=O)N)O)O)O)C2=O)C)O)NC(=O)C(CCC(=O)O)N

Canonical_SMILES OC(=O)CC[C@@H](C(=O)Nc1ccc2c(c1O)C(=O)C1=C(O)[C@@]3([C@@H]([C@H]([C@@H]1[C@H]2C)O)[C@H](N(C)C)C(=O)C(=C3O)C(=O)N)O)N

InChI 1/C27H32N4O11/c1-8-9-4-6-11(30-26(41)10(28)5-7-12(32)33)19(34)14(9)20(35)15-13(8)21(36)17-18(31(2)3)22(37)16(25(29)40)24(39)27(17,42)23(15)38/h4,6,8,10,13,17-18,21,34,36,38-39,42H,5,7,28H2,1-3H3,(H2,29,40)(H,30,41)(H,32,33)/f/h30,32H,29H2

InChI_3D 1S/C27H32N4O11/c1-8-9-4-6-11(30-26(41)10(28)5-7-12(32)33)19(34)14(9)20(35)15-13(8)21(36)17-18(31(2)3)22(37)16(25(29)40)24(39)27(17,42)23(15)38/h4,6,8,10,13,17-18,21,34,36,38-39,42H,5,7,28H2,1-3H3,(H2,29,40)(H,30,41)(H,32,33)/t8-,10-,13+,17+,18-,21-,27+/m0/s1

AuxInfo 1/1/N:22,23,24,1,26,2,25,16,4,27,5,15,17,3,9,8,19,18,6,7,20,12,11,10,13,14,21,29,28,30,31,36,40,37,32,41,33,39,38,34,35,42/E:(2,3)(32,33)/F:22,23,24,1,26,2,25,16,4,27,5,15,17,3,9,8,19,18,6,7,20,12,11,10,13,14,21,29,28,30,31,40,36,37,32,41,33,39,38,34,35,42/E:(2,3)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;s7;d8;d9;s8;s8;;;s4;s9s16;s12;s18;s17s19;s10s11s19;s16;;;s15;s25;s14s26;s13;s27;s5s14;s18s23s24;d7;d12;d13;d14;d15;s6;s10;s11;s15;s20;s21;s1;s2;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s28;s29;s29;s30;s37;s38;s39;s40;s41;s42;/rC:.8679,1.5134,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;;.8679,-.4978,0;2.6038,-.4989,0;6.9531,-.0086,0;3.4738,-.0002,0;6.0765,-.5057,0;4.3422,-.5012,0;6.958,.9998,0;7.816,-.514,0;-.8639,-1.5012,0;-4.3251,-3.5061,0;2.6012,1.5123,0;3.4735,1.0078,0;6.0865,1.5111,0;5.2154,1.0084,0;4.3415,1.5149,0;5.2104,0,0;1.9555,2.2759,0;6.8801,3.7877,0;8.2017,2.6681,0;-3.4598,-3.0049,0;-2.5945,-2.5037,0;-1.7292,-2.0025,0;7.8097,-1.514,0;-1.228,-2.8678,0;-.8653,-.5012,0;7.2177,2.8464,0;2.6029,-1.4989,0;7.827,1.4947,0;8.6851,-.0195,0;.0028,-2,0;-5.1919,-3.0074,0;.8676,-1.4978,0;6.0702,-1.5057,0;4.3423,-1.5012,0;-4.3237,-4.5061,0;3.2128,2.8522,0;4.3456,.5022,0;.8679,2.0134,0;-.4337,1.2543,0;2.922,1.8958,0;3.0404,.7579,0;5.766,1.8949,0;5.6478,.7573,0;4.6627,1.8981,0;1.5737,1.953,0;2.3373,2.5987,0;1.6326,2.6577,0;6.4095,3.6189,0;7.3508,3.9564,0;6.7113,4.2583,0;8.1125,2.1761,0;8.2908,3.1601,0;8.6937,2.5789,0;-3.7105,-2.5723,0;-3.2092,-3.4376,0;-2.8451,-2.071,0;-2.3439,-2.9363,0;-1.9798,-1.5698,0;7.3751,-1.7613,0;8.2411,-1.7667,0;-.728,-2.8671,0;-1.4774,-3.3011,0;-1.2987,-.2518,0;1.3005,-1.7479,0;5.6356,-1.7529,0;3.9094,-1.7513,0;-4.7564,-4.7568,0;3.3825,3.3226,0;3.912,.2533,0;

Duplicates CHEMBL108353_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108353_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108353_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108353_s0_p0_t0.sdf

Formula	C₂₇H₃₂N₄O₁₁
MW	588.57
InChIKey	XTEPKSYKFBUTLA-SFAPNOKWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	15
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-4.19
logP	0.2566
PSA	274.04
MR	143.548
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.66739
PM7_Total_Energy_ev	-7742.08003
PM7_Electronic_Energy_ev	-75236.34217
PM7_Dipole_Debye	3.48646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.83
PM7_LUMO_Energy_ev	-1.383
PM7_COSMO_Area_square_ang	523.61
PM7_COSMO_Volue_cubic_ang	643.32
PM7_Electron_Affinity_ev	1.383
PM7_Ionization_Energy_ev	8.83
PM7_Energy_Gap_ev	7.447
PM7_Global_Hardness_ev	3.7235
PM7_Global_Softness_ev	0.26856452262656105
PM7_Chemical_Potential_ev	-5.1065
PM7_Electronigativity_ev	5.1065
PM7_Back_Donation_Energy_ev	-0.930875
PM7_Electrophilicity_ev	3.501590204109037
OPENEYE_Name	(4~{S})-5-[[(5~{R},5~{a}~{R},6~{S},6~{a}~{R},7~{S},10~{a}~{R})-9-carbamoyl-7-(dimethylamino)-1,6,10,10~{a},11-pentahydroxy-5-methyl-8,12-dioxo-5~{a},6,6~{a},7-tetrahydro-5~{H}-tetracen-2-yl]amino]-4-amino-5-oxo-pentanoic acid
SMILES	c1cc(c(c2c1C(C3C(=C(C4(C(=C(C(=O)C(C4C3O)N(C)C)C(=O)N)O)O)O)C2=O)C)O)NC(=O)C(CCC(=O)O)N
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)Nc1ccc2c(c1O)C(=O)C1=C(O)[C@@]3([C@@H]([C@H]([C@@H]1[C@H]2C)O)[C@H](N(C)C)C(=O)C(=C3O)C(=O)N)O)N
InChI	1/C27H32N4O11/c1-8-9-4-6-11(30-26(41)10(28)5-7-12(32)33)19(34)14(9)20(35)15-13(8)21(36)17-18(31(2)3)22(37)16(25(29)40)24(39)27(17,42)23(15)38/h4,6,8,10,13,17-18,21,34,36,38-39,42H,5,7,28H2,1-3H3,(H2,29,40)(H,30,41)(H,32,33)/f/h30,32H,29H2
InChI_3D	1S/C27H32N4O11/c1-8-9-4-6-11(30-26(41)10(28)5-7-12(32)33)19(34)14(9)20(35)15-13(8)21(36)17-18(31(2)3)22(37)16(25(29)40)24(39)27(17,42)23(15)38/h4,6,8,10,13,17-18,21,34,36,38-39,42H,5,7,28H2,1-3H3,(H2,29,40)(H,30,41)(H,32,33)/t8-,10-,13+,17+,18-,21-,27+/m0/s1
AuxInfo	1/1/N:22,23,24,1,26,2,25,16,4,27,5,15,17,3,9,8,19,18,6,7,20,12,11,10,13,14,21,29,28,30,31,36,40,37,32,41,33,39,38,34,35,42/E:(2,3)(32,33)/F:22,23,24,1,26,2,25,16,4,27,5,15,17,3,9,8,19,18,6,7,20,12,11,10,13,14,21,29,28,30,31,40,36,37,32,41,33,39,38,34,35,42/E:(2,3)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;s7;d8;d9;s8;s8;;;s4;s9s16;s12;s18;s17s19;s10s11s19;s16;;;s15;s25;s14s26;s13;s27;s5s14;s18s23s24;d7;d12;d13;d14;d15;s6;s10;s11;s15;s20;s21;s1;s2;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s28;s29;s29;s30;s37;s38;s39;s40;s41;s42;/rC:.8679,1.5134,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;;.8679,-.4978,0;2.6038,-.4989,0;6.9531,-.0086,0;3.4738,-.0002,0;6.0765,-.5057,0;4.3422,-.5012,0;6.958,.9998,0;7.816,-.514,0;-.8639,-1.5012,0;-4.3251,-3.5061,0;2.6012,1.5123,0;3.4735,1.0078,0;6.0865,1.5111,0;5.2154,1.0084,0;4.3415,1.5149,0;5.2104,0,0;1.9555,2.2759,0;6.8801,3.7877,0;8.2017,2.6681,0;-3.4598,-3.0049,0;-2.5945,-2.5037,0;-1.7292,-2.0025,0;7.8097,-1.514,0;-1.228,-2.8678,0;-.8653,-.5012,0;7.2177,2.8464,0;2.6029,-1.4989,0;7.827,1.4947,0;8.6851,-.0195,0;.0028,-2,0;-5.1919,-3.0074,0;.8676,-1.4978,0;6.0702,-1.5057,0;4.3423,-1.5012,0;-4.3237,-4.5061,0;3.2128,2.8522,0;4.3456,.5022,0;.8679,2.0134,0;-.4337,1.2543,0;2.922,1.8958,0;3.0404,.7579,0;5.766,1.8949,0;5.6478,.7573,0;4.6627,1.8981,0;1.5737,1.953,0;2.3373,2.5987,0;1.6326,2.6577,0;6.4095,3.6189,0;7.3508,3.9564,0;6.7113,4.2583,0;8.1125,2.1761,0;8.2908,3.1601,0;8.6937,2.5789,0;-3.7105,-2.5723,0;-3.2092,-3.4376,0;-2.8451,-2.071,0;-2.3439,-2.9363,0;-1.9798,-1.5698,0;7.3751,-1.7613,0;8.2411,-1.7667,0;-.728,-2.8671,0;-1.4774,-3.3011,0;-1.2987,-.2518,0;1.3005,-1.7479,0;5.6356,-1.7529,0;3.9094,-1.7513,0;-4.7564,-4.7568,0;3.3825,3.3226,0;3.912,.2533,0;
Duplicates	CHEMBL108353_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108353_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108353_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108353_s0_p0_t0.sdf