CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108549_s0_p0_t0 (9153)

Formula C₃₂H₃₅N₅O₁₁

MW 665.66

InChIKey IWSUSXKKDDZQEM-OTPVEJHWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 16

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -3.03

logP 1.9086

PSA 272.41

MR 168.792

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.73919

PM7_Total_Energy_ev -8579.24054

PM7_Electronic_Energy_ev -92306.154

PM7_Dipole_Debye 2.64399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.859

PM7_LUMO_Energy_ev -1.331

PM7_COSMO_Area_square_ang 571.17

PM7_COSMO_Volue_cubic_ang 741.12

PM7_Electron_Affinity_ev 1.331

PM7_Ionization_Energy_ev 8.859

PM7_Energy_Gap_ev 7.528

PM7_Global_Hardness_ev 3.764

PM7_Global_Softness_ev 0.26567481402763016

PM7_Chemical_Potential_ev -5.095

PM7_Electronigativity_ev 5.095

PM7_Back_Donation_Energy_ev -0.941

PM7_Electrophilicity_ev 3.4483295696068015

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

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(Cc5ccc(cc5)[N+](=O)[O-])NC

Canonical_SMILES CN[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)Cc1ccc(cc1)[N](=O)O

InChI 1/C32H35N5O11/c1-12-15-9-10-16(35-31(45)17(34-2)11-13-5-7-14(8-6-13)37(47)48)24(38)19(15)25(39)20-18(12)26(40)22-23(36(3)4)27(41)21(30(33)44)29(43)32(22,46)28(20)42/h5-10,12,17-18,22-23,26,34,38,40,42-43,46H,11H2,1-4H3,(H2,33,44)(H,35,45)/f/h35H,33H2

InChI_3D 1S/C32H36N5O11/c1-12-15-9-10-16(35-31(45)17(34-2)11-13-5-7-14(8-6-13)37(47)48)24(38)19(15)25(39)20-18(12)26(40)22-23(36(3)4)27(41)21(30(33)44)29(43)32(22,46)28(20)42/h5-10,12,17-18,22-23,26,34,38,40,42-43,46H,11H2,1-4H3,(H2,33,44)(H,35,45)(H,47,48)/t12-,17-,18+,22+,23-,26-,32+/m0/s1

AuxInfo 1/1/N:27,28,29,30,2,3,5,6,1,4,31,21,9,11,8,10,32,22,7,15,14,24,23,12,13,25,18,17,16,19,20,26,33,35,34,36,37,44,39,47,40,46,45,41,42,48,38,43/E:(3,4)(5,6)(7,8)(47,48)/F:m/E:m/CRV:37.5/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s5d6;s7d10;s7;;s13;d14;d15;s14;s14;;s8;s15s21;s18;s23;s22s24;s16s17s24;s21;;;;s9;s20s31;s19;s10s20;s28s32;s23s29s30;s11;s37;d13;d18;d19;d20;d37;s12;s16;s17;s25;s26;s1;s2;s3;s4;s5;s6;s21;s22;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s33;s33;s34;s35;s44;s45;s46;s47;s48;/rC:.8679,1.5134,0;-3.0985,2.0922,0;-4.5998,1.2226,0;0,1.0056,0;-3.6024,2.9621,0;-5.1037,2.0924,0;1.7371,0,0;1.7358,1.0056,0;-3.5998,1.2269,0;;-4.6075,2.9666,0;.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;-1.732,-.0025,0;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;-3.4613,-2.0049,0;6.8801,3.7877,0;8.2017,2.6681,0;-3.0986,.3616,0;-2.5974,-.5037,0;7.8097,-1.514,0;-.8653,-.5012,0;-3.4627,-1.0049,0;7.2177,2.8464,0;-5.1087,3.8319,0;-4.61,4.6986,0;2.6029,-1.4989,0;7.827,1.4947,0;8.6851,-.0195,0;-1.7335,.9975,0;-6.1087,3.8305,0;.8676,-1.4978,0;6.0702,-1.5057,0;4.3423,-1.5012,0;3.2128,2.8522,0;4.3456,.5022,0;.8679,2.0134,0;-2.5985,2.0922,0;-4.8486,.7889,0;-.4337,1.2543,0;-3.3517,3.3947,0;-5.6037,2.0902,0;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;-2.9613,-2.0042,0;-3.9613,-2.0056,0;-3.4605,-2.5049,0;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;-3.5313,.111,0;-2.6659,.6122,0;-2.3467,-.9363,0;7.3751,-1.7613,0;8.2411,-1.7667,0;-.8646,-1.0012,0;-3.896,-.7555,0;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 CHEMBL108549_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108549_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108549_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108549_s0_p0_t0.sdf

Formula	C₃₂H₃₅N₅O₁₁
MW	665.66
InChIKey	IWSUSXKKDDZQEM-OTPVEJHWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	16
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-3.03
logP	1.9086
PSA	272.41
MR	168.792
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.73919
PM7_Total_Energy_ev	-8579.24054
PM7_Electronic_Energy_ev	-92306.154
PM7_Dipole_Debye	2.64399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.859
PM7_LUMO_Energy_ev	-1.331
PM7_COSMO_Area_square_ang	571.17
PM7_COSMO_Volue_cubic_ang	741.12
PM7_Electron_Affinity_ev	1.331
PM7_Ionization_Energy_ev	8.859
PM7_Energy_Gap_ev	7.528
PM7_Global_Hardness_ev	3.764
PM7_Global_Softness_ev	0.26567481402763016
PM7_Chemical_Potential_ev	-5.095
PM7_Electronigativity_ev	5.095
PM7_Back_Donation_Energy_ev	-0.941
PM7_Electrophilicity_ev	3.4483295696068015
OPENEYE_Name	(4~{S},4~{a}~{R},5~{S},5~{a}~{R},6~{R},12~{a}~{R})-4-(dimethylamino)-1,5,10,12,12~{a}-pentahydroxy-6-methyl-9-[[(2~{S})-2-(methylamino)-3-(4-nitrophenyl)propanoyl]amino]-3,11-dioxo-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide
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(Cc5ccc(cc5)[N+](=O)[O-])NC
Canonical_SMILES	CN[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)Cc1ccc(cc1)[N](=O)O
InChI	1/C32H35N5O11/c1-12-15-9-10-16(35-31(45)17(34-2)11-13-5-7-14(8-6-13)37(47)48)24(38)19(15)25(39)20-18(12)26(40)22-23(36(3)4)27(41)21(30(33)44)29(43)32(22,46)28(20)42/h5-10,12,17-18,22-23,26,34,38,40,42-43,46H,11H2,1-4H3,(H2,33,44)(H,35,45)/f/h35H,33H2
InChI_3D	1S/C32H36N5O11/c1-12-15-9-10-16(35-31(45)17(34-2)11-13-5-7-14(8-6-13)37(47)48)24(38)19(15)25(39)20-18(12)26(40)22-23(36(3)4)27(41)21(30(33)44)29(43)32(22,46)28(20)42/h5-10,12,17-18,22-23,26,34,38,40,42-43,46H,11H2,1-4H3,(H2,33,44)(H,35,45)(H,47,48)/t12-,17-,18+,22+,23-,26-,32+/m0/s1
AuxInfo	1/1/N:27,28,29,30,2,3,5,6,1,4,31,21,9,11,8,10,32,22,7,15,14,24,23,12,13,25,18,17,16,19,20,26,33,35,34,36,37,44,39,47,40,46,45,41,42,48,38,43/E:(3,4)(5,6)(7,8)(47,48)/F:m/E:m/CRV:37.5/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s5d6;s7d10;s7;;s13;d14;d15;s14;s14;;s8;s15s21;s18;s23;s22s24;s16s17s24;s21;;;;s9;s20s31;s19;s10s20;s28s32;s23s29s30;s11;s37;d13;d18;d19;d20;d37;s12;s16;s17;s25;s26;s1;s2;s3;s4;s5;s6;s21;s22;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s33;s33;s34;s35;s44;s45;s46;s47;s48;/rC:.8679,1.5134,0;-3.0985,2.0922,0;-4.5998,1.2226,0;0,1.0056,0;-3.6024,2.9621,0;-5.1037,2.0924,0;1.7371,0,0;1.7358,1.0056,0;-3.5998,1.2269,0;;-4.6075,2.9666,0;.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;-1.732,-.0025,0;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;-3.4613,-2.0049,0;6.8801,3.7877,0;8.2017,2.6681,0;-3.0986,.3616,0;-2.5974,-.5037,0;7.8097,-1.514,0;-.8653,-.5012,0;-3.4627,-1.0049,0;7.2177,2.8464,0;-5.1087,3.8319,0;-4.61,4.6986,0;2.6029,-1.4989,0;7.827,1.4947,0;8.6851,-.0195,0;-1.7335,.9975,0;-6.1087,3.8305,0;.8676,-1.4978,0;6.0702,-1.5057,0;4.3423,-1.5012,0;3.2128,2.8522,0;4.3456,.5022,0;.8679,2.0134,0;-2.5985,2.0922,0;-4.8486,.7889,0;-.4337,1.2543,0;-3.3517,3.3947,0;-5.6037,2.0902,0;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;-2.9613,-2.0042,0;-3.9613,-2.0056,0;-3.4605,-2.5049,0;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;-3.5313,.111,0;-2.6659,.6122,0;-2.3467,-.9363,0;7.3751,-1.7613,0;8.2411,-1.7667,0;-.8646,-1.0012,0;-3.896,-.7555,0;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	CHEMBL108549_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108549_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108549_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108549_s0_p0_t0.sdf