CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111208_m2_s0_p0_t0 (12183)

Formula C₃₆H₄₃NO₁₅

MW 729.73

InChIKey RBQJFBGSQDDJKT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 52

Number_Rings 5

Number_Bonds 99

Rotat_Bonds 20

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 16

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 0.86

logP 1.6457

PSA 244.68

MR 178.589

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -607.84763

PM7_Total_Energy_ev -9618.61659

PM7_Electronic_Energy_ev -112881.41926

PM7_Dipole_Debye 10.58277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -1.962

PM7_COSMO_Area_square_ang 622.49

PM7_COSMO_Volue_cubic_ang 822.52

PM7_Electron_Affinity_ev 1.962

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 7.032

PM7_Global_Hardness_ev 3.516

PM7_Global_Softness_ev 0.2844141069397042

PM7_Chemical_Potential_ev -5.478

PM7_Electronigativity_ev 5.478

PM7_Back_Donation_Energy_ev -0.879

PM7_Electrophilicity_ev 4.267418088737202

OPENEYE_Name [1-acetoxy-5-[[(2~{R},3~{R},4~{R},6~{R})-3-hydroxy-2-methyl-6-[[(1~{S},3~{S})-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1~{H}-tetracen-1-yl]oxy]tetrahydropyran-4-yl]amino]pentyl] acetate

SMILES c1cc2c(c(c1)OC)C(=O)c3c(c(c4c(c3O)C(CC(C4)(C(=O)CO)O)OC5CC(C(C(O5)C)O)NCCCCC(OC(=O)C)OC(=O)C)O)C2=O

Canonical_SMILES OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@@H](NCCCCC(OC(=O)C)OC(=O)C)[C@H]([C@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC

InChI 1/C36H43NO15/c1-16-31(42)21(37-11-6-5-10-25(50-17(2)39)51-18(3)40)12-26(49-16)52-23-14-36(47,24(41)15-38)13-20-28(23)35(46)30-29(33(20)44)32(43)19-8-7-9-22(48-4)27(19)34(30)45/h7-9,16,21,23,25-26,31,37-38,42,44,46-47H,5-6,10-15H2,1-4H3

InChI_3D 1S/C36H43NO15/c1-16-31(42)21(37-11-6-5-10-25(50-17(2)39)51-18(3)40)12-26(49-16)52-23-14-36(47,24(41)15-38)13-20-28(23)35(46)30-29(33(20)44)32(43)19-8-7-9-22(48-4)27(19)34(30)45/h7-9,16,21,23,25-26,31,37-38,42,44,46-47H,5-6,10-15H2,1-4H3/t16-,21-,23+,26+,31+,36+/m1/s1

AuxInfo 1/0/N:29,27,28,30,32,33,1,2,3,34,35,20,18,19,31,24,16,17,4,8,22,10,21,15,36,25,5,9,6,7,23,13,11,14,12,26,37,48,41,42,40,46,38,44,39,45,47,49,43,50,51,52/E:(2,3)(17,18)(39,40)(50,51)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;s4s6;s5s7;;;;s8;;;s9s19;s20;s22;s23;s20;s15s18s19;s16;s17;s24;;s15;;s32;s32;s33;s34;s22s35;d13;d14;d15;d16;d17;s24s25;s11;s12;s23;s26;s31;s10s30;s16s36;s17s36;s21s25;s1;s2;s3;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s44;s45;s46;s47;s48;/rC:-8.6206,-3.6565,0;-8.6352,-2.651,0;-7.7453,-4.1516,0;-7.7659,-2.1457,0;-6.89,-2.6397,0;-6.9121,-.6322,0;-6.0347,-1.1283,0;-6.055,.8842,0;-5.1797,.3833,0;-6.8847,-3.6414,0;-6.9261,.373,0;-5.171,-.6191,0;-7.7808,-1.143,0;-6.029,-2.131,0;-6.3176,3.7345,0;.0395,-6.7914,0;-2.4005,-6.5755,0;-6.0636,1.8899,0;-4.3141,1.8959,0;-.8675,.4975,0;-4.3131,.8882,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-5.1894,2.3967,0;.9788,-7.1343,0;-2.7434,-7.5149,0;1.2132,2.441,0;-6.0061,-5.134,0;-5.9779,4.675,0;-.3867,-3.5847,0;-.0438,-2.6454,0;-.7297,-4.5241,0;.2991,-1.706,0;-1.0726,-5.4635,0;.642,-.7667,0;-8.6524,-.6529,0;-5.1591,-2.6242,0;-7.302,3.5584,0;-.7272,-7.4334,0;-3.0425,-5.8089,0;0,2.0104,0;-7.7973,.8639,0;-4.3006,-1.1114,0;2.5912,.7997,0;-4.0688,3.7408,0;-5.6383,5.6155,0;-6.0145,-4.134,0;-.1332,-5.8064,0;-1.4155,-6.4028,0;-2.5903,1.1954,0;-9.0507,-3.9115,0;-9.0704,-2.4048,0;-7.7403,-4.6516,0;-6.5554,1.8,0;-6.2365,2.3591,0;-4.1445,2.3662,0;-3.8216,1.81,0;-1.0376,.0273,0;-1.36,.5838,0;-4.1407,.4188,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;.8074,-7.604,0;1.1503,-6.6646,0;1.4485,-7.3058,0;-3.2131,-7.3434,0;-2.2738,-7.6864,0;-2.9149,-7.9846,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-6.5061,-5.1382,0;-5.5061,-5.1298,0;-6.0019,-5.634,0;-5.5077,4.5052,0;-6.4482,4.8449,0;-.8564,-3.4133,0;.0829,-3.7562,0;-.5135,-2.4739,0;.4259,-2.8169,0;-1.1994,-4.3526,0;-.26,-4.6956,0;.7688,-1.8775,0;-.1706,-1.5346,0;-1.5423,-5.292,0;1.1345,-.6803,0;-8.2277,.6094,0;-3.8698,-.8576,0;2.9122,.4164,0;-3.5761,3.6556,0;-5.1461,5.7036,0;

Duplicates CHEMBL111208_m2_s0_p0_t0;CHEMBL1180016_s0_p0_t0;CHEMBL2374753_m1_s0_p0_t0;CHEMBL2375109_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111208_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111208_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111208_m2_s0_p0_t0.sdf

Formula	C₃₆H₄₃NO₁₅
MW	729.73
InChIKey	RBQJFBGSQDDJKT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	52
Number_Rings	5
Number_Bonds	99
Rotat_Bonds	20
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	16
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	0.86
logP	1.6457
PSA	244.68
MR	178.589
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-607.84763
PM7_Total_Energy_ev	-9618.61659
PM7_Electronic_Energy_ev	-112881.41926
PM7_Dipole_Debye	10.58277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-1.962
PM7_COSMO_Area_square_ang	622.49
PM7_COSMO_Volue_cubic_ang	822.52
PM7_Electron_Affinity_ev	1.962
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	7.032
PM7_Global_Hardness_ev	3.516
PM7_Global_Softness_ev	0.2844141069397042
PM7_Chemical_Potential_ev	-5.478
PM7_Electronigativity_ev	5.478
PM7_Back_Donation_Energy_ev	-0.879
PM7_Electrophilicity_ev	4.267418088737202
OPENEYE_Name	[1-acetoxy-5-[[(2~{R},3~{R},4~{R},6~{R})-3-hydroxy-2-methyl-6-[[(1~{S},3~{S})-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1~{H}-tetracen-1-yl]oxy]tetrahydropyran-4-yl]amino]pentyl] acetate
SMILES	c1cc2c(c(c1)OC)C(=O)c3c(c(c4c(c3O)C(CC(C4)(C(=O)CO)O)OC5CC(C(C(O5)C)O)NCCCCC(OC(=O)C)OC(=O)C)O)C2=O
Canonical_SMILES	OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@@H](NCCCCC(OC(=O)C)OC(=O)C)[C@H]([C@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
InChI	1/C36H43NO15/c1-16-31(42)21(37-11-6-5-10-25(50-17(2)39)51-18(3)40)12-26(49-16)52-23-14-36(47,24(41)15-38)13-20-28(23)35(46)30-29(33(20)44)32(43)19-8-7-9-22(48-4)27(19)34(30)45/h7-9,16,21,23,25-26,31,37-38,42,44,46-47H,5-6,10-15H2,1-4H3
InChI_3D	1S/C36H43NO15/c1-16-31(42)21(37-11-6-5-10-25(50-17(2)39)51-18(3)40)12-26(49-16)52-23-14-36(47,24(41)15-38)13-20-28(23)35(46)30-29(33(20)44)32(43)19-8-7-9-22(48-4)27(19)34(30)45/h7-9,16,21,23,25-26,31,37-38,42,44,46-47H,5-6,10-15H2,1-4H3/t16-,21-,23+,26+,31+,36+/m1/s1
AuxInfo	1/0/N:29,27,28,30,32,33,1,2,3,34,35,20,18,19,31,24,16,17,4,8,22,10,21,15,36,25,5,9,6,7,23,13,11,14,12,26,37,48,41,42,40,46,38,44,39,45,47,49,43,50,51,52/E:(2,3)(17,18)(39,40)(50,51)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;s4s6;s5s7;;;;s8;;;s9s19;s20;s22;s23;s20;s15s18s19;s16;s17;s24;;s15;;s32;s32;s33;s34;s22s35;d13;d14;d15;d16;d17;s24s25;s11;s12;s23;s26;s31;s10s30;s16s36;s17s36;s21s25;s1;s2;s3;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s44;s45;s46;s47;s48;/rC:-8.6206,-3.6565,0;-8.6352,-2.651,0;-7.7453,-4.1516,0;-7.7659,-2.1457,0;-6.89,-2.6397,0;-6.9121,-.6322,0;-6.0347,-1.1283,0;-6.055,.8842,0;-5.1797,.3833,0;-6.8847,-3.6414,0;-6.9261,.373,0;-5.171,-.6191,0;-7.7808,-1.143,0;-6.029,-2.131,0;-6.3176,3.7345,0;.0395,-6.7914,0;-2.4005,-6.5755,0;-6.0636,1.8899,0;-4.3141,1.8959,0;-.8675,.4975,0;-4.3131,.8882,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-5.1894,2.3967,0;.9788,-7.1343,0;-2.7434,-7.5149,0;1.2132,2.441,0;-6.0061,-5.134,0;-5.9779,4.675,0;-.3867,-3.5847,0;-.0438,-2.6454,0;-.7297,-4.5241,0;.2991,-1.706,0;-1.0726,-5.4635,0;.642,-.7667,0;-8.6524,-.6529,0;-5.1591,-2.6242,0;-7.302,3.5584,0;-.7272,-7.4334,0;-3.0425,-5.8089,0;0,2.0104,0;-7.7973,.8639,0;-4.3006,-1.1114,0;2.5912,.7997,0;-4.0688,3.7408,0;-5.6383,5.6155,0;-6.0145,-4.134,0;-.1332,-5.8064,0;-1.4155,-6.4028,0;-2.5903,1.1954,0;-9.0507,-3.9115,0;-9.0704,-2.4048,0;-7.7403,-4.6516,0;-6.5554,1.8,0;-6.2365,2.3591,0;-4.1445,2.3662,0;-3.8216,1.81,0;-1.0376,.0273,0;-1.36,.5838,0;-4.1407,.4188,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;.8074,-7.604,0;1.1503,-6.6646,0;1.4485,-7.3058,0;-3.2131,-7.3434,0;-2.2738,-7.6864,0;-2.9149,-7.9846,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-6.5061,-5.1382,0;-5.5061,-5.1298,0;-6.0019,-5.634,0;-5.5077,4.5052,0;-6.4482,4.8449,0;-.8564,-3.4133,0;.0829,-3.7562,0;-.5135,-2.4739,0;.4259,-2.8169,0;-1.1994,-4.3526,0;-.26,-4.6956,0;.7688,-1.8775,0;-.1706,-1.5346,0;-1.5423,-5.292,0;1.1345,-.6803,0;-8.2277,.6094,0;-3.8698,-.8576,0;2.9122,.4164,0;-3.5761,3.6556,0;-5.1461,5.7036,0;
Duplicates	CHEMBL111208_m2_s0_p0_t0;CHEMBL1180016_s0_p0_t0;CHEMBL2374753_m1_s0_p0_t0;CHEMBL2375109_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111208_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111208_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111208_m2_s0_p0_t0.sdf