CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110833_s0_p0_t0 (11724)

Formula C₂₇H₃₂N₄O₉

MW 556.57

InChIKey TWGIKHIMCLIDPF-DUMDQNPKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 13

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -2.69

logP 0.445

PSA 222.75

MR 143.672

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.24368

PM7_Total_Energy_ev -7151.16388

PM7_Electronic_Energy_ev -70871.92679

PM7_Dipole_Debye 1.87716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -1.251

PM7_COSMO_Area_square_ang 490.09

PM7_COSMO_Volue_cubic_ang 605.19

PM7_Electron_Affinity_ev 1.251

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 7.301

PM7_Global_Hardness_ev 3.6505

PM7_Global_Softness_ev 0.27393507738665934

PM7_Chemical_Potential_ev -4.9015

PM7_Electronigativity_ev 4.9015

PM7_Back_Donation_Energy_ev -0.912625

PM7_Electrophilicity_ev 3.2906043350225995

OPENEYE_Name (2~{R})-~{N}-[(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]pyrrolidine-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)C5CCCN5

Canonical_SMILES O[C@H]1[C@@H]2[C@@H](C)c3ccc(c(c3C(=O)C2=C([C@@]2([C@@H]1[C@H](N(C)C)C(=O)C(=C2O)C(=O)N)O)O)O)NC(=O)[C@H]1CCCN1

InChI 1/C27H32N4O9/c1-9-10-6-7-11(30-26(39)12-5-4-8-29-12)19(32)14(10)20(33)15-13(9)21(34)17-18(31(2)3)22(35)16(25(28)38)24(37)27(17,40)23(15)36/h6-7,9,12-13,17-18,21,29,32,34,36-37,40H,4-5,8H2,1-3H3,(H2,28,38)(H,30,39)/f/h30H,28H2

InChI_3D 1S/C27H32N4O9/c1-9-10-6-7-11(30-26(39)12-5-4-8-29-12)19(32)14(10)20(33)15-13(9)21(34)17-18(31(2)3)22(35)16(25(28)38)24(37)27(17,40)23(15)36/h6-7,9,12-13,17-18,21,29,32,34,36-37,40H,4-5,8H2,1-3H3,(H2,28,38)(H,30,39)/t9-,12+,13+,17+,18-,21-,27+/m0/s1

AuxInfo 1/1/N:25,26,27,15,16,1,2,17,18,4,5,21,19,3,9,8,22,20,6,7,23,12,11,10,13,14,24,29,28,30,31,36,32,39,33,38,37,34,35,40/E:(2,3)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;s7;d8;d9;s8;s8;;;s15;s15;s4;s9s18;s12;s14s16;s20;s19s22;s10s11s22;s18;;;s17s21;s13;s5s14;s20s26s27;d7;d12;d13;d14;s6;s10;s11;s23;s24;s1;s2;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s29;s30;s36;s37;s38;s39;s40;/rC:4.8282,3.5502,0;4.3207,2.6821,0;3.3145,4.4188,0;4.3201,4.4179,0;3.3151,2.6817,0;2.817,3.5494,0;2.8153,5.2853,0;3.3041,9.6348,0;3.3137,6.1555,0;2.8073,8.758,0;2.8124,7.0237,0;4.3125,9.6401,0;2.7983,10.4975,0;1.8142,1.8173,0;;1.0015,0,0;-.3065,.9518,0;4.8265,5.2835,0;4.3217,6.1556,0;4.8241,8.7688,0;1.3133,.9518,0;4.3217,7.8975,0;4.8285,7.0238,0;3.3133,7.8921,0;5.5903,4.638,0;7.1003,9.5632,0;5.9803,10.8843,0;.5008,1.5426,0;1.7983,10.4908,0;2.8142,1.8162,0;6.1589,9.9004,0;1.8153,5.2841,0;4.807,10.5092,0;3.2925,11.3668,0;1.3151,2.6838,0;1.817,3.5488,0;1.8073,8.7514,0;1.8124,7.0235,0;6.1662,5.8955,0;3.8158,7.0275,0;5.3282,3.5503,0;4.5696,2.2484,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;5.2099,5.6044,0;4.072,5.7224,0;5.208,8.4484,0;1.7697,.7476,0;4.0704,8.3298,0;5.2116,7.3451,0;5.2676,4.2561,0;5.913,5.0199,0;5.9722,4.3153,0;6.9317,9.0925,0;7.269,10.0339,0;7.571,9.3946,0;6.4722,10.9737,0;5.4883,10.795,0;5.891,11.3763,0;.5,2.0426,0;1.5512,10.0562,0;1.5455,10.9222,0;3.0638,1.3829,0;1.5667,3.9816,0;1.5602,8.3167,0;1.5625,6.5905,0;6.6365,6.0654,0;3.567,6.5938,0;

Duplicates CHEMBL110833_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110833_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110833_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110833_s0_p0_t0.sdf

Formula	C₂₇H₃₂N₄O₉
MW	556.57
InChIKey	TWGIKHIMCLIDPF-DUMDQNPKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	13
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-2.69
logP	0.445
PSA	222.75
MR	143.672
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.24368
PM7_Total_Energy_ev	-7151.16388
PM7_Electronic_Energy_ev	-70871.92679
PM7_Dipole_Debye	1.87716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-1.251
PM7_COSMO_Area_square_ang	490.09
PM7_COSMO_Volue_cubic_ang	605.19
PM7_Electron_Affinity_ev	1.251
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	7.301
PM7_Global_Hardness_ev	3.6505
PM7_Global_Softness_ev	0.27393507738665934
PM7_Chemical_Potential_ev	-4.9015
PM7_Electronigativity_ev	4.9015
PM7_Back_Donation_Energy_ev	-0.912625
PM7_Electrophilicity_ev	3.2906043350225995
OPENEYE_Name	(2~{R})-~{N}-[(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]pyrrolidine-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)C5CCCN5
Canonical_SMILES	O[C@H]1[C@@H]2[C@@H](C)c3ccc(c(c3C(=O)C2=C([C@@]2([C@@H]1[C@H](N(C)C)C(=O)C(=C2O)C(=O)N)O)O)O)NC(=O)[C@H]1CCCN1
InChI	1/C27H32N4O9/c1-9-10-6-7-11(30-26(39)12-5-4-8-29-12)19(32)14(10)20(33)15-13(9)21(34)17-18(31(2)3)22(35)16(25(28)38)24(37)27(17,40)23(15)36/h6-7,9,12-13,17-18,21,29,32,34,36-37,40H,4-5,8H2,1-3H3,(H2,28,38)(H,30,39)/f/h30H,28H2
InChI_3D	1S/C27H32N4O9/c1-9-10-6-7-11(30-26(39)12-5-4-8-29-12)19(32)14(10)20(33)15-13(9)21(34)17-18(31(2)3)22(35)16(25(28)38)24(37)27(17,40)23(15)36/h6-7,9,12-13,17-18,21,29,32,34,36-37,40H,4-5,8H2,1-3H3,(H2,28,38)(H,30,39)/t9-,12+,13+,17+,18-,21-,27+/m0/s1
AuxInfo	1/1/N:25,26,27,15,16,1,2,17,18,4,5,21,19,3,9,8,22,20,6,7,23,12,11,10,13,14,24,29,28,30,31,36,32,39,33,38,37,34,35,40/E:(2,3)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;s7;d8;d9;s8;s8;;;s15;s15;s4;s9s18;s12;s14s16;s20;s19s22;s10s11s22;s18;;;s17s21;s13;s5s14;s20s26s27;d7;d12;d13;d14;s6;s10;s11;s23;s24;s1;s2;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s29;s30;s36;s37;s38;s39;s40;/rC:4.8282,3.5502,0;4.3207,2.6821,0;3.3145,4.4188,0;4.3201,4.4179,0;3.3151,2.6817,0;2.817,3.5494,0;2.8153,5.2853,0;3.3041,9.6348,0;3.3137,6.1555,0;2.8073,8.758,0;2.8124,7.0237,0;4.3125,9.6401,0;2.7983,10.4975,0;1.8142,1.8173,0;;1.0015,0,0;-.3065,.9518,0;4.8265,5.2835,0;4.3217,6.1556,0;4.8241,8.7688,0;1.3133,.9518,0;4.3217,7.8975,0;4.8285,7.0238,0;3.3133,7.8921,0;5.5903,4.638,0;7.1003,9.5632,0;5.9803,10.8843,0;.5008,1.5426,0;1.7983,10.4908,0;2.8142,1.8162,0;6.1589,9.9004,0;1.8153,5.2841,0;4.807,10.5092,0;3.2925,11.3668,0;1.3151,2.6838,0;1.817,3.5488,0;1.8073,8.7514,0;1.8124,7.0235,0;6.1662,5.8955,0;3.8158,7.0275,0;5.3282,3.5503,0;4.5696,2.2484,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;5.2099,5.6044,0;4.072,5.7224,0;5.208,8.4484,0;1.7697,.7476,0;4.0704,8.3298,0;5.2116,7.3451,0;5.2676,4.2561,0;5.913,5.0199,0;5.9722,4.3153,0;6.9317,9.0925,0;7.269,10.0339,0;7.571,9.3946,0;6.4722,10.9737,0;5.4883,10.795,0;5.891,11.3763,0;.5,2.0426,0;1.5512,10.0562,0;1.5455,10.9222,0;3.0638,1.3829,0;1.5667,3.9816,0;1.5602,8.3167,0;1.5625,6.5905,0;6.6365,6.0654,0;3.567,6.5938,0;
Duplicates	CHEMBL110833_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110833_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110833_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110833_s0_p0_t0.sdf