CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192221_t1 (2534594)

Formula C₄₀H₅₄N₂O₆

MW 658.88

InChIKey DTIRZGWAYSUYEI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 107

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 7

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.5

logP 7.7732

PSA 104.56

MR 186.6

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.7294

PM7_Total_Energy_ev -7785.79968

PM7_Electronic_Energy_ev -98705.63913

PM7_Dipole_Debye 9.52761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.146

PM7_LUMO_Energy_ev -1.249

PM7_COSMO_Area_square_ang 574.24

PM7_COSMO_Volue_cubic_ang 834.92

PM7_Electron_Affinity_ev 1.249

PM7_Ionization_Energy_ev 9.146

PM7_Energy_Gap_ev 7.897

PM7_Global_Hardness_ev 3.9485

PM7_Global_Softness_ev 0.2532607319235153

PM7_Chemical_Potential_ev -5.1975

PM7_Electronigativity_ev 5.1975

PM7_Back_Donation_Energy_ev -0.987125

PM7_Electrophilicity_ev 3.420793497530708

OPENEYE_Name methyl 1-[6-[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{R},6~{b}~{R},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10,11-dioxo-3,4,5,6,6~{b},13,14,14~{b}-octahydro-1~{H}-picene-2-carbonyl]oxyhexyl]imidazole-4-carboxylate

SMILES c1c(ncn1CCCCCCOC(=O)C2(CCC3(CCC4(C5C=CC6=C(C(=O)C(=O)C=C6C5(CCC4(C3C2)C)C)C)C)C)C)C(=O)OC

Canonical_SMILES COC(=O)c1ncn(c1)CCCCCCOC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)C=CC1=C(C(=O)C(=O)C=C31)C)C)C

InChI 1/C40H54N2O6/c1-26-27-12-13-31-38(4,28(27)22-30(43)33(26)44)17-19-40(6)32-23-37(3,15-14-36(32,2)16-18-39(31,40)5)35(46)48-21-11-9-8-10-20-42-24-29(41-25-42)34(45)47-7/h12-13,22,24-25,31-32H,8-11,14-21,23H2,1-7H3

InChI_3D 1S/C40H54N2O6/c1-26-27-12-13-31-38(4,28(27)22-30(43)33(26)44)17-19-40(6)32-23-37(3,15-14-36(32,2)16-18-39(31,40)5)35(46)48-21-11-9-8-10-20-42-24-29(41-25-42)34(45)47-7/h12-13,22,24-25,31-32H,8-11,14-21,23H2,1-7H3/t31-,32+,36+,37+,38-,39+,40-/m0/s1

AuxInfo 1/0/N:28,32,31,29,30,33,34,35,36,37,38,4,5,20,17,19,15,16,18,39,40,6,21,1,2,9,7,8,3,12,11,22,10,13,14,26,25,23,24,27,41,42,43,46,44,45,47,48/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d4;;s4;d6s7;d7;s9;s5;s6s10;s3;;;;;s15;s16;s17;;s21;s8s11s15;s11s16;s14s17s21;s19s20s22;s18s22s24;s9;s23;s24;s25;s26;s27;;;s35;s35;s36;s37;s38;d2s3;s1s2s39;d12;d13;d14;d10;s13s34;s14s40;s1;s2;s4;s5;s6;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:;1.6196,0,0;.3065,-.9519,0;-4.2908,11.4321,0;-3.2848,11.6225,0;-4.2982,8.7294,0;-4.6283,10.4676,0;-3.9593,9.6921,0;-5.6353,10.2798,0;-5.9709,9.3139,0;-2.6191,10.8368,0;-5.2997,8.5396,0;-.2824,-1.7601,0;1.6618,8.092,0;-2.3045,9.1094,0;-1.2877,11.9716,0;2.0025,10.7909,0;-1.3088,9.2885,0;-.2911,12.1574,0;1.3521,11.5571,0;.6732,9.6668,0;.0277,10.4306,0;-2.958,9.8795,0;-1.6244,11.0174,0;1.6591,9.842,0;.3653,11.3776,0;-.9641,10.2479,0;-6.2875,11.0379,0;-3.6082,10.6393,0;-1.9589,10.075,0;3.383,9.541,0;1.0127,10.6154,0;-.6309,11.1907,0;-.4657,-3.4825,0;.8026,3.5907,0;.8011,4.5907,0;.8041,2.5907,0;.7996,5.5907,0;.8057,1.5907,0;.798,6.5907,0;1.3079,-.9519,0;.8072,.5907,0;-5.6281,7.5951,0;-1.2767,-1.6543,0;2.5285,7.5933,0;-6.9529,9.1251,0;.1232,-2.6742,0;.7965,7.5907,0;-.4756,.1543,0;2.0953,.1539,0;-4.6169,11.811,0;-3.1179,12.0938,0;-3.9724,8.3501,0;-2.4504,11.3075,0;-2.7363,8.8573,0;-2.1316,8.6403,0;-1.2926,12.4715,0;-1.7809,12.0535,0;2.4363,10.5422,0;2.3222,11.1753,0;-1.307,8.7885,0;-.8161,9.2036,0;.1408,12.4092,0;-.4654,12.626,0;1.7837,11.8095,0;1.1785,12.026,0;.2409,9.4156,0;.8452,9.1973,0;-.1407,9.9599,0;-5.9084,11.364,0;-6.6665,10.7119,0;-6.6135,11.417,0;-3.2283,10.9644,0;-3.9881,10.3143,0;-3.9333,11.0192,0;-1.4877,9.9078,0;-2.4301,10.2422,0;-2.1261,9.6038,0;3.297,9.0484,0;3.469,10.0335,0;3.8755,9.455,0;1.3938,10.9391,0;.6316,10.2917,0;1.3364,10.2344,0;-.1595,11.0241,0;-1.1023,11.3573,0;-.4643,11.6622,0;-.0616,-3.7769,0;-.8698,-3.188,0;-.7601,-3.8866,0;1.3026,3.5915,0;.3026,3.5899,0;1.3011,4.5915,0;.3011,4.5899,0;1.3041,2.5915,0;.3041,2.5899,0;1.2996,5.5915,0;.2996,5.5899,0;1.3057,1.5915,0;.3057,1.5899,0;1.298,6.5915,0;.298,6.5899,0;

Duplicates CHEMBL5192221_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192221_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192221_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192221_t1.sdf

Formula	C₄₀H₅₄N₂O₆
MW	658.88
InChIKey	DTIRZGWAYSUYEI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	107
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	7
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.5
logP	7.7732
PSA	104.56
MR	186.6
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.7294
PM7_Total_Energy_ev	-7785.79968
PM7_Electronic_Energy_ev	-98705.63913
PM7_Dipole_Debye	9.52761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.146
PM7_LUMO_Energy_ev	-1.249
PM7_COSMO_Area_square_ang	574.24
PM7_COSMO_Volue_cubic_ang	834.92
PM7_Electron_Affinity_ev	1.249
PM7_Ionization_Energy_ev	9.146
PM7_Energy_Gap_ev	7.897
PM7_Global_Hardness_ev	3.9485
PM7_Global_Softness_ev	0.2532607319235153
PM7_Chemical_Potential_ev	-5.1975
PM7_Electronigativity_ev	5.1975
PM7_Back_Donation_Energy_ev	-0.987125
PM7_Electrophilicity_ev	3.420793497530708
OPENEYE_Name	methyl 1-[6-[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{R},6~{b}~{R},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10,11-dioxo-3,4,5,6,6~{b},13,14,14~{b}-octahydro-1~{H}-picene-2-carbonyl]oxyhexyl]imidazole-4-carboxylate
SMILES	c1c(ncn1CCCCCCOC(=O)C2(CCC3(CCC4(C5C=CC6=C(C(=O)C(=O)C=C6C5(CCC4(C3C2)C)C)C)C)C)C)C(=O)OC
Canonical_SMILES	COC(=O)c1ncn(c1)CCCCCCOC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)C=CC1=C(C(=O)C(=O)C=C31)C)C)C
InChI	1/C40H54N2O6/c1-26-27-12-13-31-38(4,28(27)22-30(43)33(26)44)17-19-40(6)32-23-37(3,15-14-36(32,2)16-18-39(31,40)5)35(46)48-21-11-9-8-10-20-42-24-29(41-25-42)34(45)47-7/h12-13,22,24-25,31-32H,8-11,14-21,23H2,1-7H3
InChI_3D	1S/C40H54N2O6/c1-26-27-12-13-31-38(4,28(27)22-30(43)33(26)44)17-19-40(6)32-23-37(3,15-14-36(32,2)16-18-39(31,40)5)35(46)48-21-11-9-8-10-20-42-24-29(41-25-42)34(45)47-7/h12-13,22,24-25,31-32H,8-11,14-21,23H2,1-7H3/t31-,32+,36+,37+,38-,39+,40-/m0/s1
AuxInfo	1/0/N:28,32,31,29,30,33,34,35,36,37,38,4,5,20,17,19,15,16,18,39,40,6,21,1,2,9,7,8,3,12,11,22,10,13,14,26,25,23,24,27,41,42,43,46,44,45,47,48/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d4;;s4;d6s7;d7;s9;s5;s6s10;s3;;;;;s15;s16;s17;;s21;s8s11s15;s11s16;s14s17s21;s19s20s22;s18s22s24;s9;s23;s24;s25;s26;s27;;;s35;s35;s36;s37;s38;d2s3;s1s2s39;d12;d13;d14;d10;s13s34;s14s40;s1;s2;s4;s5;s6;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:;1.6196,0,0;.3065,-.9519,0;-4.2908,11.4321,0;-3.2848,11.6225,0;-4.2982,8.7294,0;-4.6283,10.4676,0;-3.9593,9.6921,0;-5.6353,10.2798,0;-5.9709,9.3139,0;-2.6191,10.8368,0;-5.2997,8.5396,0;-.2824,-1.7601,0;1.6618,8.092,0;-2.3045,9.1094,0;-1.2877,11.9716,0;2.0025,10.7909,0;-1.3088,9.2885,0;-.2911,12.1574,0;1.3521,11.5571,0;.6732,9.6668,0;.0277,10.4306,0;-2.958,9.8795,0;-1.6244,11.0174,0;1.6591,9.842,0;.3653,11.3776,0;-.9641,10.2479,0;-6.2875,11.0379,0;-3.6082,10.6393,0;-1.9589,10.075,0;3.383,9.541,0;1.0127,10.6154,0;-.6309,11.1907,0;-.4657,-3.4825,0;.8026,3.5907,0;.8011,4.5907,0;.8041,2.5907,0;.7996,5.5907,0;.8057,1.5907,0;.798,6.5907,0;1.3079,-.9519,0;.8072,.5907,0;-5.6281,7.5951,0;-1.2767,-1.6543,0;2.5285,7.5933,0;-6.9529,9.1251,0;.1232,-2.6742,0;.7965,7.5907,0;-.4756,.1543,0;2.0953,.1539,0;-4.6169,11.811,0;-3.1179,12.0938,0;-3.9724,8.3501,0;-2.4504,11.3075,0;-2.7363,8.8573,0;-2.1316,8.6403,0;-1.2926,12.4715,0;-1.7809,12.0535,0;2.4363,10.5422,0;2.3222,11.1753,0;-1.307,8.7885,0;-.8161,9.2036,0;.1408,12.4092,0;-.4654,12.626,0;1.7837,11.8095,0;1.1785,12.026,0;.2409,9.4156,0;.8452,9.1973,0;-.1407,9.9599,0;-5.9084,11.364,0;-6.6665,10.7119,0;-6.6135,11.417,0;-3.2283,10.9644,0;-3.9881,10.3143,0;-3.9333,11.0192,0;-1.4877,9.9078,0;-2.4301,10.2422,0;-2.1261,9.6038,0;3.297,9.0484,0;3.469,10.0335,0;3.8755,9.455,0;1.3938,10.9391,0;.6316,10.2917,0;1.3364,10.2344,0;-.1595,11.0241,0;-1.1023,11.3573,0;-.4643,11.6622,0;-.0616,-3.7769,0;-.8698,-3.188,0;-.7601,-3.8866,0;1.3026,3.5915,0;.3026,3.5899,0;1.3011,4.5915,0;.3011,4.5899,0;1.3041,2.5915,0;.3041,2.5899,0;1.2996,5.5915,0;.2996,5.5899,0;1.3057,1.5915,0;.3057,1.5899,0;1.298,6.5915,0;.298,6.5899,0;
Duplicates	CHEMBL5192221_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192221_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192221_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192221_t1.sdf