CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193799_t1 (2536345)

Formula C₃₇H₄₄N₄O₄

MW 608.78

InChIKey JTUREZMEALFHEL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 94

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 8

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.74

logP 6.55966

PSA 125.84

MR 170.329

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.70385

PM7_Total_Energy_ev -7062.17932

PM7_Electronic_Energy_ev -82105.16955

PM7_Dipole_Debye 14.44152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.507

PM7_LUMO_Energy_ev -1.66

PM7_COSMO_Area_square_ang 559.77

PM7_COSMO_Volue_cubic_ang 760.48

PM7_Electron_Affinity_ev 1.66

PM7_Ionization_Energy_ev 9.507

PM7_Energy_Gap_ev 7.847

PM7_Global_Hardness_ev 3.9235

PM7_Global_Softness_ev 0.2548744743213967

PM7_Chemical_Potential_ev -5.5835

PM7_Electronigativity_ev 5.5835

PM7_Back_Donation_Energy_ev -0.980875

PM7_Electrophilicity_ev 3.9729160507200203

OPENEYE_Name 3-(4,5-dicyanoimidazol-1-yl)propyl (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-carboxylate

SMILES C(#N)c1c(n(cn1)CCCOC(=O)C2(CCC3(CCC4(C5C=CC6=C(C(=O)C(=O)C=C6C5(CCC4(C3C2)C)C)C)C)C)C)C#N

Canonical_SMILES N#Cc1ncn(c1C#N)CCCOC(=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/C37H44N4O4/c1-23-24-8-9-29-35(4,25(24)18-28(42)31(23)43)13-15-37(6)30-19-34(3,11-10-33(30,2)12-14-36(29,37)5)32(44)45-17-7-16-41-22-40-26(20-38)27(41)21-39/h8-9,18,22,29-30H,7,10-17,19H2,1-6H3

InChI_3D 1S/C37H44N4O4/c1-23-24-8-9-29-35(4,25(24)18-28(42)31(23)43)13-15-37(6)30-19-34(3,11-10-33(30,2)12-14-36(29,37)5)32(44)45-17-7-16-41-22-40-26(20-38)27(41)21-39/h8-9,18,22,29-30H,7,10-17,19H2,1-6H3/t29-,30+,33+,34+,35-,36+,37-/m0/s1

AuxInfo 1/0/N:29,33,32,30,31,34,35,6,7,21,18,20,16,17,19,36,37,8,22,1,2,3,11,9,10,4,5,14,13,23,12,15,27,26,24,25,28,38,39,40,41,42,44,43,45/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2d4;;d6;;s6;d8s9;d9;s11;s7;s8s12;;;;;s16;s17;s18;;s22;s10s13s16;s13s17;s15s18s22;s20s21s23;s19s23s25;s11;s24;s25;s26;s27;s28;;s35;s35;t1;t2;d3s4;s3s5s36;d14;d15;d12;s15s37;s3;s6;s7;s8;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;/rC:-.5889,-.8082,0;-1.2577,1.2606,0;1.3131,.9519,0;;-.3065,.9519,0;1.8919,13.1794,0;2.254,12.2218,0;-.7712,12.7178,0;.8835,13.3444,0;.2358,12.551,0;.5238,14.3037,0;-.4857,14.4665,0;1.5957,11.4298,0;-1.1318,13.6711,0;1.3598,6.0439,0;-.0509,10.8203,0;2.9442,10.3155,0;2.3524,6.8703,0;.2982,9.8708,0;3.3002,9.3663,0;2.9941,7.6438,0;1.0146,7.9844,0;1.655,8.7526,0;.5941,11.5975,0;1.9461,10.4816,0;1.3583,7.0439,0;2.6461,8.5845,0;1.3029,9.6977,0;1.1573,15.0774,0;1.2296,12.3696,0;.96,10.6474,0;-.3647,6.7376,0;2.0078,7.8147,0;2.2892,9.5332,0;.4976,3.5426,0;.4992,2.5426,0;.4961,4.5426,0;-1.1777,-1.6165,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-2.119,13.8307,0;2.2266,5.5452,0;-.842,15.4008,0;.4946,5.5426,0;1.7888,1.1058,0;2.2085,13.5664,0;2.7471,12.1392,0;-1.0881,12.3311,0;2.0885,11.3453,0;-.3741,11.2018,0;-.4829,10.5686,0;3.4358,10.4071,0;2.9394,10.8155,0;2.1828,6.4,0;2.7864,6.6222,0;-.1939,9.7822,0;.3001,9.3708,0;3.6232,8.9846,0;3.7314,9.6193,0;3.3176,7.2625,0;3.4258,7.8961,0;.6923,8.3666,0;.5821,7.7336,0;1.1621,8.8368,0;.7704,15.3942,0;1.5442,14.7607,0;1.474,15.4643,0;.8435,12.6874,0;1.6157,12.0519,0;1.5473,12.7557,0;1.0429,11.1405,0;.8771,10.1543,0;.4669,10.7303,0;-.4522,7.2299,0;-.2772,6.2453,0;-.857,6.6501,0;1.6229,8.1338,0;2.3928,7.4956,0;1.6887,7.4298,0;2.207,9.04,0;2.3715,10.0264,0;2.7824,9.4509,0;-.0024,3.5418,0;.9976,3.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.0039,4.5418,0;.9961,4.5434,0;

Duplicates CHEMBL5193799_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193799_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193799_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193799_t1.sdf

Formula	C₃₇H₄₄N₄O₄
MW	608.78
InChIKey	JTUREZMEALFHEL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	94
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	8
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.74
logP	6.55966
PSA	125.84
MR	170.329
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.70385
PM7_Total_Energy_ev	-7062.17932
PM7_Electronic_Energy_ev	-82105.16955
PM7_Dipole_Debye	14.44152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.507
PM7_LUMO_Energy_ev	-1.66
PM7_COSMO_Area_square_ang	559.77
PM7_COSMO_Volue_cubic_ang	760.48
PM7_Electron_Affinity_ev	1.66
PM7_Ionization_Energy_ev	9.507
PM7_Energy_Gap_ev	7.847
PM7_Global_Hardness_ev	3.9235
PM7_Global_Softness_ev	0.2548744743213967
PM7_Chemical_Potential_ev	-5.5835
PM7_Electronigativity_ev	5.5835
PM7_Back_Donation_Energy_ev	-0.980875
PM7_Electrophilicity_ev	3.9729160507200203
OPENEYE_Name	3-(4,5-dicyanoimidazol-1-yl)propyl (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-carboxylate
SMILES	C(#N)c1c(n(cn1)CCCOC(=O)C2(CCC3(CCC4(C5C=CC6=C(C(=O)C(=O)C=C6C5(CCC4(C3C2)C)C)C)C)C)C)C#N
Canonical_SMILES	N#Cc1ncn(c1C#N)CCCOC(=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/C37H44N4O4/c1-23-24-8-9-29-35(4,25(24)18-28(42)31(23)43)13-15-37(6)30-19-34(3,11-10-33(30,2)12-14-36(29,37)5)32(44)45-17-7-16-41-22-40-26(20-38)27(41)21-39/h8-9,18,22,29-30H,7,10-17,19H2,1-6H3
InChI_3D	1S/C37H44N4O4/c1-23-24-8-9-29-35(4,25(24)18-28(42)31(23)43)13-15-37(6)30-19-34(3,11-10-33(30,2)12-14-36(29,37)5)32(44)45-17-7-16-41-22-40-26(20-38)27(41)21-39/h8-9,18,22,29-30H,7,10-17,19H2,1-6H3/t29-,30+,33+,34+,35-,36+,37-/m0/s1
AuxInfo	1/0/N:29,33,32,30,31,34,35,6,7,21,18,20,16,17,19,36,37,8,22,1,2,3,11,9,10,4,5,14,13,23,12,15,27,26,24,25,28,38,39,40,41,42,44,43,45/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2d4;;d6;;s6;d8s9;d9;s11;s7;s8s12;;;;;s16;s17;s18;;s22;s10s13s16;s13s17;s15s18s22;s20s21s23;s19s23s25;s11;s24;s25;s26;s27;s28;;s35;s35;t1;t2;d3s4;s3s5s36;d14;d15;d12;s15s37;s3;s6;s7;s8;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;/rC:-.5889,-.8082,0;-1.2577,1.2606,0;1.3131,.9519,0;;-.3065,.9519,0;1.8919,13.1794,0;2.254,12.2218,0;-.7712,12.7178,0;.8835,13.3444,0;.2358,12.551,0;.5238,14.3037,0;-.4857,14.4665,0;1.5957,11.4298,0;-1.1318,13.6711,0;1.3598,6.0439,0;-.0509,10.8203,0;2.9442,10.3155,0;2.3524,6.8703,0;.2982,9.8708,0;3.3002,9.3663,0;2.9941,7.6438,0;1.0146,7.9844,0;1.655,8.7526,0;.5941,11.5975,0;1.9461,10.4816,0;1.3583,7.0439,0;2.6461,8.5845,0;1.3029,9.6977,0;1.1573,15.0774,0;1.2296,12.3696,0;.96,10.6474,0;-.3647,6.7376,0;2.0078,7.8147,0;2.2892,9.5332,0;.4976,3.5426,0;.4992,2.5426,0;.4961,4.5426,0;-1.1777,-1.6165,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-2.119,13.8307,0;2.2266,5.5452,0;-.842,15.4008,0;.4946,5.5426,0;1.7888,1.1058,0;2.2085,13.5664,0;2.7471,12.1392,0;-1.0881,12.3311,0;2.0885,11.3453,0;-.3741,11.2018,0;-.4829,10.5686,0;3.4358,10.4071,0;2.9394,10.8155,0;2.1828,6.4,0;2.7864,6.6222,0;-.1939,9.7822,0;.3001,9.3708,0;3.6232,8.9846,0;3.7314,9.6193,0;3.3176,7.2625,0;3.4258,7.8961,0;.6923,8.3666,0;.5821,7.7336,0;1.1621,8.8368,0;.7704,15.3942,0;1.5442,14.7607,0;1.474,15.4643,0;.8435,12.6874,0;1.6157,12.0519,0;1.5473,12.7557,0;1.0429,11.1405,0;.8771,10.1543,0;.4669,10.7303,0;-.4522,7.2299,0;-.2772,6.2453,0;-.857,6.6501,0;1.6229,8.1338,0;2.3928,7.4956,0;1.6887,7.4298,0;2.207,9.04,0;2.3715,10.0264,0;2.7824,9.4509,0;-.0024,3.5418,0;.9976,3.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.0039,4.5418,0;.9961,4.5434,0;
Duplicates	CHEMBL5193799_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193799_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193799_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193799_t1.sdf