CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187729_t0 (2529661)

Formula C₃₈H₅₁N₃O₆

MW 645.84

InChIKey PYYUCMKPOBFDJB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 104

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 6

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.4

logP 8.9362

PSA 131.08

MR 183.459

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.74663

PM7_Total_Energy_ev -7682.80599

PM7_Electronic_Energy_ev -96649.56343

PM7_Dipole_Debye 8.22252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.598

PM7_LUMO_Energy_ev -1.305

PM7_COSMO_Area_square_ang 547.3

PM7_COSMO_Volue_cubic_ang 813.14

PM7_Electron_Affinity_ev 1.305

PM7_Ionization_Energy_ev 8.598

PM7_Energy_Gap_ev 7.293

PM7_Global_Hardness_ev 3.6465

PM7_Global_Softness_ev 0.2742355683532154

PM7_Chemical_Potential_ev -4.9515

PM7_Electronigativity_ev 4.9515

PM7_Back_Donation_Energy_ev -0.911625

PM7_Electrophilicity_ev 3.3617650143973674

OPENEYE_Name 6-(2-nitroimidazol-1-yl)hexyl (2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-10-hydroxy-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-11-oxo-1,3,4,5,6,13,14,14~{b}-octahydropicene-2-carboxylate

SMILES c1cn(c(n1)[N+](=O)[O-])CCCCCCOC(=O)C2(CCC3(CCC4(C5=CC=C6C(=CC(=O)C(=C6C)O)C5(CCC4(C3C2)C)C)C)C)C

Canonical_SMILES O=C1C=C2C(=CC=C3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2C[C@@](C)(CC3)C(=O)OCCCCCCn2ccnc2[N](=O)O)C)C)C(=C1O)C

InChI 1/C38H51N3O6/c1-25-26-11-12-29-36(4,27(26)23-28(42)31(25)43)16-18-38(6)30-24-35(3,14-13-34(30,2)15-17-37(29,38)5)32(44)47-22-10-8-7-9-20-40-21-19-39-33(40)41(45)46/h11-12,19,21,23,30,43H,7-10,13-18,20,22,24H2,1-6H3

InChI_3D 1S/C38H52N3O6/c1-25-26-11-12-29-36(4,27(26)23-28(42)31(25)43)16-18-38(6)30-24-35(3,14-13-34(30,2)15-17-37(29,38)5)32(44)47-22-10-8-7-9-20-40-21-19-39-33(40)41(45)46/h11-12,19,21,23,30,43H,7-10,13-18,20,22,24H2,1-6H3,(H,45,46)/t30-,34-,35-,36+,37-,38+/m1/s1

AuxInfo 1/0/N:27,31,30,28,29,32,33,34,35,36,4,5,19,16,18,14,15,17,1,37,2,38,6,20,9,7,8,12,11,21,10,13,3,25,24,22,23,26,39,40,41,43,46,44,42,45,47/E:(45,46)/CRV:41.5/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;d4;d6s7;s7;d9;d5;s6s10;;;;;s14;s15;s16;;s20;s8s11s14;s11s15;s13s16s20;s18s19s21;s17s21s23;s9;s22;s23;s24;s25;s26;;s33;s33;s34;s35;s36;s1d3;s2s3s37;s3;s41;d12;d13;d41;s10;s13s38;s1;s2;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s46;/rC:;-.3065,.9519,0;1.3131,.9519,0;-6.3282,11.6313,0;-5.3223,11.8218,0;-6.3356,8.9286,0;-6.6657,10.6669,0;-5.9967,9.8913,0;-7.6727,10.4791,0;-8.0083,9.5131,0;-4.6565,11.0361,0;-7.3371,8.7389,0;-.3768,9.0413,0;-4.3419,9.3087,0;-3.3251,12.1708,0;-.0349,10.9901,0;-3.3463,9.4877,0;-2.3285,12.3566,0;-.6853,11.7564,0;-1.3642,9.866,0;-2.0097,10.6299,0;-4.9954,10.0788,0;-3.6618,11.2166,0;-.3783,10.0413,0;-1.6721,11.5768,0;-3.0015,10.4471,0;-8.3249,11.2372,0;-5.6456,10.8386,0;-3.9963,10.2742,0;1.3456,9.7402,0;-1.0247,10.8147,0;-2.6683,11.39,0;.4961,4.5426,0;.4946,5.5426,0;.4976,3.5426,0;.4931,6.5426,0;.4992,2.5426,0;.4915,7.5426,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.4738,2.2375,0;-7.6655,7.7944,0;-1.2421,8.5399,0;3.0068,.5895,0;-8.9903,9.3243,0;.49,8.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;-6.6544,12.0103,0;-5.1553,12.2931,0;-6.0098,8.5493,0;-4.7737,9.0566,0;-4.169,8.8395,0;-3.33,12.6708,0;-3.8183,12.2528,0;.3989,10.7415,0;.2848,11.3746,0;-3.3444,8.9877,0;-2.8535,9.4028,0;-1.8966,12.6085,0;-2.5029,12.8253,0;-.2537,12.0088,0;-.8589,12.2253,0;-1.7965,9.6148,0;-1.1922,9.3965,0;-2.1781,10.1591,0;-7.9458,11.5633,0;-8.7039,10.9111,0;-8.6509,11.6163,0;-5.2657,11.1637,0;-6.0255,10.5135,0;-5.9707,11.2185,0;-4.4675,10.4414,0;-3.5251,10.107,0;-4.1635,9.803,0;1.2596,9.2477,0;1.4316,10.2328,0;1.8381,9.6542,0;-1.4058,10.491,0;-.6436,11.1384,0;-.701,10.4336,0;-2.1969,11.2234,0;-3.1397,11.5566,0;-2.5017,11.8614,0;.9961,4.5434,0;-.0039,4.5418,0;-.0054,5.5418,0;.9946,5.5434,0;.9976,3.5434,0;-.0024,3.5418,0;-.0069,6.5418,0;.9931,6.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.0085,7.5418,0;.9915,7.5434,0;-9.3175,9.7024,0;

Duplicates CHEMBL5187729_t0;CHEMBL5187729_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187729_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187729_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187729_t0.sdf

Formula	C₃₈H₅₁N₃O₆
MW	645.84
InChIKey	PYYUCMKPOBFDJB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	104
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	6
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.4
logP	8.9362
PSA	131.08
MR	183.459
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.74663
PM7_Total_Energy_ev	-7682.80599
PM7_Electronic_Energy_ev	-96649.56343
PM7_Dipole_Debye	8.22252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.598
PM7_LUMO_Energy_ev	-1.305
PM7_COSMO_Area_square_ang	547.3
PM7_COSMO_Volue_cubic_ang	813.14
PM7_Electron_Affinity_ev	1.305
PM7_Ionization_Energy_ev	8.598
PM7_Energy_Gap_ev	7.293
PM7_Global_Hardness_ev	3.6465
PM7_Global_Softness_ev	0.2742355683532154
PM7_Chemical_Potential_ev	-4.9515
PM7_Electronigativity_ev	4.9515
PM7_Back_Donation_Energy_ev	-0.911625
PM7_Electrophilicity_ev	3.3617650143973674
OPENEYE_Name	6-(2-nitroimidazol-1-yl)hexyl (2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-10-hydroxy-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-11-oxo-1,3,4,5,6,13,14,14~{b}-octahydropicene-2-carboxylate
SMILES	c1cn(c(n1)[N+](=O)[O-])CCCCCCOC(=O)C2(CCC3(CCC4(C5=CC=C6C(=CC(=O)C(=C6C)O)C5(CCC4(C3C2)C)C)C)C)C
Canonical_SMILES	O=C1C=C2C(=CC=C3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2C[C@@](C)(CC3)C(=O)OCCCCCCn2ccnc2[N](=O)O)C)C)C(=C1O)C
InChI	1/C38H51N3O6/c1-25-26-11-12-29-36(4,27(26)23-28(42)31(25)43)16-18-38(6)30-24-35(3,14-13-34(30,2)15-17-37(29,38)5)32(44)47-22-10-8-7-9-20-40-21-19-39-33(40)41(45)46/h11-12,19,21,23,30,43H,7-10,13-18,20,22,24H2,1-6H3
InChI_3D	1S/C38H52N3O6/c1-25-26-11-12-29-36(4,27(26)23-28(42)31(25)43)16-18-38(6)30-24-35(3,14-13-34(30,2)15-17-37(29,38)5)32(44)47-22-10-8-7-9-20-40-21-19-39-33(40)41(45)46/h11-12,19,21,23,30,43H,7-10,13-18,20,22,24H2,1-6H3,(H,45,46)/t30-,34-,35-,36+,37-,38+/m1/s1
AuxInfo	1/0/N:27,31,30,28,29,32,33,34,35,36,4,5,19,16,18,14,15,17,1,37,2,38,6,20,9,7,8,12,11,21,10,13,3,25,24,22,23,26,39,40,41,43,46,44,42,45,47/E:(45,46)/CRV:41.5/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;d4;d6s7;s7;d9;d5;s6s10;;;;;s14;s15;s16;;s20;s8s11s14;s11s15;s13s16s20;s18s19s21;s17s21s23;s9;s22;s23;s24;s25;s26;;s33;s33;s34;s35;s36;s1d3;s2s3s37;s3;s41;d12;d13;d41;s10;s13s38;s1;s2;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s46;/rC:;-.3065,.9519,0;1.3131,.9519,0;-6.3282,11.6313,0;-5.3223,11.8218,0;-6.3356,8.9286,0;-6.6657,10.6669,0;-5.9967,9.8913,0;-7.6727,10.4791,0;-8.0083,9.5131,0;-4.6565,11.0361,0;-7.3371,8.7389,0;-.3768,9.0413,0;-4.3419,9.3087,0;-3.3251,12.1708,0;-.0349,10.9901,0;-3.3463,9.4877,0;-2.3285,12.3566,0;-.6853,11.7564,0;-1.3642,9.866,0;-2.0097,10.6299,0;-4.9954,10.0788,0;-3.6618,11.2166,0;-.3783,10.0413,0;-1.6721,11.5768,0;-3.0015,10.4471,0;-8.3249,11.2372,0;-5.6456,10.8386,0;-3.9963,10.2742,0;1.3456,9.7402,0;-1.0247,10.8147,0;-2.6683,11.39,0;.4961,4.5426,0;.4946,5.5426,0;.4976,3.5426,0;.4931,6.5426,0;.4992,2.5426,0;.4915,7.5426,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.4738,2.2375,0;-7.6655,7.7944,0;-1.2421,8.5399,0;3.0068,.5895,0;-8.9903,9.3243,0;.49,8.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;-6.6544,12.0103,0;-5.1553,12.2931,0;-6.0098,8.5493,0;-4.7737,9.0566,0;-4.169,8.8395,0;-3.33,12.6708,0;-3.8183,12.2528,0;.3989,10.7415,0;.2848,11.3746,0;-3.3444,8.9877,0;-2.8535,9.4028,0;-1.8966,12.6085,0;-2.5029,12.8253,0;-.2537,12.0088,0;-.8589,12.2253,0;-1.7965,9.6148,0;-1.1922,9.3965,0;-2.1781,10.1591,0;-7.9458,11.5633,0;-8.7039,10.9111,0;-8.6509,11.6163,0;-5.2657,11.1637,0;-6.0255,10.5135,0;-5.9707,11.2185,0;-4.4675,10.4414,0;-3.5251,10.107,0;-4.1635,9.803,0;1.2596,9.2477,0;1.4316,10.2328,0;1.8381,9.6542,0;-1.4058,10.491,0;-.6436,11.1384,0;-.701,10.4336,0;-2.1969,11.2234,0;-3.1397,11.5566,0;-2.5017,11.8614,0;.9961,4.5434,0;-.0039,4.5418,0;-.0054,5.5418,0;.9946,5.5434,0;.9976,3.5434,0;-.0024,3.5418,0;-.0069,6.5418,0;.9931,6.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.0085,7.5418,0;.9915,7.5434,0;-9.3175,9.7024,0;
Duplicates	CHEMBL5187729_t0;CHEMBL5187729_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187729_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187729_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187729_t0.sdf