CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108814_s0_p0_t0 (9446)

Formula C₃₁H₃₄N₄O₉

MW 606.63

InChIKey FWTOJSHBAMMRNB-WNRIOLDUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 13

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.83

logP 1.6345

PSA 236.74

MR 156.649

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.5755

PM7_Total_Energy_ev -7669.38665

PM7_Electronic_Energy_ev -80129.17151

PM7_Dipole_Debye 5.64274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -1.333

PM7_COSMO_Area_square_ang 531.71

PM7_COSMO_Volue_cubic_ang 678.4

PM7_Electron_Affinity_ev 1.333

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 7.484

PM7_Global_Hardness_ev 3.742

PM7_Global_Softness_ev 0.2672367717797969

PM7_Chemical_Potential_ev -5.075

PM7_Electronigativity_ev 5.075

PM7_Back_Donation_Energy_ev -0.9355

PM7_Electrophilicity_ev 3.441425040085516

OPENEYE_Name (4~{S},4~{a}~{R},5~{S},5~{a}~{R},6~{R},12~{a}~{R})-9-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]-4-(dimethylamino)-1,5,10,12,12~{a}-pentahydroxy-6-methyl-3,11-dioxo-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide

SMILES c1ccc(cc1)CC(C(=O)Nc2ccc3c(c2O)C(=O)C4=C(C5(C(=C(C(=O)C(C5C(C4C3C)O)N(C)C)C(=O)N)O)O)O)N

Canonical_SMILES O=C([C@H](Cc1ccccc1)N)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

InChI 1/C31H34N4O9/c1-12-14-9-10-16(34-30(43)15(32)11-13-7-5-4-6-8-13)23(36)18(14)24(37)19-17(12)25(38)21-22(35(2)3)26(39)20(29(33)42)28(41)31(21,44)27(19)40/h4-10,12,15,17,21-22,25,36,38,40-41,44H,11,32H2,1-3H3,(H2,33,42)(H,34,43)/f/h34H,33H2

InChI_3D 1S/C31H34N4O9/c1-12-14-9-10-16(34-30(43)15(32)11-13-7-5-4-6-8-13)23(36)18(14)24(37)19-17(12)25(38)21-22(35(2)3)26(39)20(29(33)42)28(41)31(21,44)27(19)40/h4-10,12,15,17,21-22,25,36,38,40-41,44H,11,32H2,1-3H3,(H2,33,42)(H,34,43)/t12-,15-,17+,21+,22-,25-,31+/m0/s1

AuxInfo 1/1/N:27,28,29,1,2,3,5,6,4,7,30,21,10,9,31,11,22,8,15,14,24,23,12,13,25,18,17,16,19,20,26,33,32,34,35,40,36,43,37,42,41,38,39,44/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;s8;;s13;d14;d15;s14;s14;;s9;s15s21;s18;s23;s22s24;s16s17s24;s21;;;s10;s20s30;s19;s31;s11s20;s23s28s29;d13;d18;d19;d20;s12;s16;s17;s25;s26;s1;s2;s3;s4;s5;s6;s7;s21;s22;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s32;s32;s33;s33;s34;s40;s41;s42;s43;s44;/rC:-5.1995,-4.0126,0;-5.2038,-3.0126,0;-4.3342,-4.5139,0;.8679,1.5134,0;-4.334,-2.5087,0;-3.4643,-4.0101,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;-3.4598,-3.0049,0;;.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;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;-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;.8676,-1.4978,0;6.0702,-1.5057,0;4.3423,-1.5012,0;3.2128,2.8522,0;4.3456,.5022,0;-5.6321,-4.2632,0;-5.6375,-2.7638,0;-4.3342,-5.0139,0;.8679,2.0134,0;-4.3362,-2.0087,0;-3.0317,-4.2607,0;-.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;-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;3.3825,3.3226,0;3.912,.2533,0;

Duplicates CHEMBL108814_s0_p0_t0;CHEMBL322496_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108814_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108814_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108814_s0_p0_t0.sdf

Formula	C₃₁H₃₄N₄O₉
MW	606.63
InChIKey	FWTOJSHBAMMRNB-WNRIOLDUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	13
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.83
logP	1.6345
PSA	236.74
MR	156.649
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.5755
PM7_Total_Energy_ev	-7669.38665
PM7_Electronic_Energy_ev	-80129.17151
PM7_Dipole_Debye	5.64274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-1.333
PM7_COSMO_Area_square_ang	531.71
PM7_COSMO_Volue_cubic_ang	678.4
PM7_Electron_Affinity_ev	1.333
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	7.484
PM7_Global_Hardness_ev	3.742
PM7_Global_Softness_ev	0.2672367717797969
PM7_Chemical_Potential_ev	-5.075
PM7_Electronigativity_ev	5.075
PM7_Back_Donation_Energy_ev	-0.9355
PM7_Electrophilicity_ev	3.441425040085516
OPENEYE_Name	(4~{S},4~{a}~{R},5~{S},5~{a}~{R},6~{R},12~{a}~{R})-9-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]-4-(dimethylamino)-1,5,10,12,12~{a}-pentahydroxy-6-methyl-3,11-dioxo-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)Nc2ccc3c(c2O)C(=O)C4=C(C5(C(=C(C(=O)C(C5C(C4C3C)O)N(C)C)C(=O)N)O)O)O)N
Canonical_SMILES	O=C([C@H](Cc1ccccc1)N)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
InChI	1/C31H34N4O9/c1-12-14-9-10-16(34-30(43)15(32)11-13-7-5-4-6-8-13)23(36)18(14)24(37)19-17(12)25(38)21-22(35(2)3)26(39)20(29(33)42)28(41)31(21,44)27(19)40/h4-10,12,15,17,21-22,25,36,38,40-41,44H,11,32H2,1-3H3,(H2,33,42)(H,34,43)/f/h34H,33H2
InChI_3D	1S/C31H34N4O9/c1-12-14-9-10-16(34-30(43)15(32)11-13-7-5-4-6-8-13)23(36)18(14)24(37)19-17(12)25(38)21-22(35(2)3)26(39)20(29(33)42)28(41)31(21,44)27(19)40/h4-10,12,15,17,21-22,25,36,38,40-41,44H,11,32H2,1-3H3,(H2,33,42)(H,34,43)/t12-,15-,17+,21+,22-,25-,31+/m0/s1
AuxInfo	1/1/N:27,28,29,1,2,3,5,6,4,7,30,21,10,9,31,11,22,8,15,14,24,23,12,13,25,18,17,16,19,20,26,33,32,34,35,40,36,43,37,42,41,38,39,44/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;s8;;s13;d14;d15;s14;s14;;s9;s15s21;s18;s23;s22s24;s16s17s24;s21;;;s10;s20s30;s19;s31;s11s20;s23s28s29;d13;d18;d19;d20;s12;s16;s17;s25;s26;s1;s2;s3;s4;s5;s6;s7;s21;s22;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s32;s32;s33;s33;s34;s40;s41;s42;s43;s44;/rC:-5.1995,-4.0126,0;-5.2038,-3.0126,0;-4.3342,-4.5139,0;.8679,1.5134,0;-4.334,-2.5087,0;-3.4643,-4.0101,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;-3.4598,-3.0049,0;;.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;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;-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;.8676,-1.4978,0;6.0702,-1.5057,0;4.3423,-1.5012,0;3.2128,2.8522,0;4.3456,.5022,0;-5.6321,-4.2632,0;-5.6375,-2.7638,0;-4.3342,-5.0139,0;.8679,2.0134,0;-4.3362,-2.0087,0;-3.0317,-4.2607,0;-.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;-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;3.3825,3.3226,0;3.912,.2533,0;
Duplicates	CHEMBL108814_s0_p0_t0;CHEMBL322496_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108814_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108814_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108814_s0_p0_t0.sdf