CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188625_t0 (2530614)

Formula C₃₇H₄₈N₂O₆

MW 616.8

InChIKey OZLLSSDHXRVFLL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 98

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.27

logP 7.2297

PSA 107.72

MR 173.076

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.51925

PM7_Total_Energy_ev -7335.83639

PM7_Electronic_Energy_ev -87515.70606

PM7_Dipole_Debye 10.32417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -1.347

PM7_COSMO_Area_square_ang 554.28

PM7_COSMO_Volue_cubic_ang 774.59

PM7_Electron_Affinity_ev 1.347

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 7.278

PM7_Global_Hardness_ev 3.639

PM7_Global_Softness_ev 0.2748007694421544

PM7_Chemical_Potential_ev -4.986

PM7_Electronigativity_ev 4.986

PM7_Back_Donation_Energy_ev -0.90975

PM7_Electrophilicity_ev 3.415800494641385

OPENEYE_Name methyl 1-[3-[(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-carbonyl]oxypropyl]pyrazole-4-carboxylate

SMILES c1c(cn(n1)CCCOC(=O)C2(CCC3(CCC4(C5=CC=C6C(=CC(=O)C(=C6C)O)C5(CCC4(C3C2)C)C)C)C)C)C(=O)OC

Canonical_SMILES COC(=O)c1cnn(c1)CCCOC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)[C@]1(CC2)C)C)C

InChI 1/C37H48N2O6/c1-23-25-9-10-28-35(4,26(25)19-27(40)30(23)41)14-16-37(6)29-20-34(3,12-11-33(29,2)13-15-36(28,37)5)32(43)45-18-8-17-39-22-24(21-38-39)31(42)44-7/h9-10,19,21-22,29,41H,8,11-18,20H2,1-7H3

InChI_3D 1S/C37H48N2O6/c1-23-25-9-10-28-35(4,26(25)19-27(40)30(23)41)14-16-37(6)29-20-34(3,12-11-33(29,2)13-15-36(28,37)5)32(43)45-18-8-17-39-22-24(21-38-39)31(42)44-7/h9-10,19,21-22,29,41H,8,11-18,20H2,1-7H3/t29-,33-,34-,35+,36-,37+/m1/s1

AuxInfo 1/0/N:28,32,31,29,30,33,34,35,4,5,20,17,19,15,16,18,36,37,6,21,1,2,9,3,7,8,12,11,22,10,13,14,26,25,23,24,27,38,39,40,43,41,42,44,45/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;;s4;;d4;d6s7;s7;d9;d5;s6s10;s3;;;;;s15;s16;s17;;s21;s8s11s15;s11s16;s14s17s21;s19s20s22;s18s22s24;s9;s23;s24;s25;s26;s27;;;s35;s35;d1;s2s36s38;d12;d13;d14;s10;s13s34;s14s37;s1;s2;s4;s5;s6;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;s43;/rC:-.3065,.9518,0;1.0015,0,0;;6.6853,9.8498,0;7.1746,8.9505,0;4.1101,9.0292,0;5.6638,9.8757,0;5.1304,9.0014,0;5.1767,10.7769,0;4.1544,10.8005,0;6.6305,8.0761,0;3.6229,9.9244,0;-.5888,-.8082,0;5.3285,3.1604,0;5.0825,7.2477,0;8.1185,7.1562,0;8.0021,3.6625,0;5.5578,6.3547,0;8.6006,6.2644,0;8.5323,4.5163,0;6.5249,4.5837,0;7.0544,5.4321,0;5.6155,8.1056,0;7.107,7.1845,0;6.9936,3.6988,0;8.0592,5.4007,0;6.5767,6.3203,0;5.6987,11.6299,0;6.0887,7.2247,0;8.0277,8.6728,0;7.235,1.9656,0;7.532,4.551,0;7.5763,6.2918,0;-2.1721,-1.5107,0;3.2163,1.5672,0;2.2648,1.2595,0;4.1678,1.8749,0;.5008,1.5426,0;1.3133,.9518,0;2.6231,9.9479,0;-.1833,-1.7223,0;4.5863,3.8306,0;3.6739,11.6775,0;-1.5832,-.7024,0;5.1193,2.1825,0;-.7821,1.1061,0;1.2949,-.4049,0;6.9462,10.2763,0;7.6744,8.9359,0;3.8489,8.6029,0;4.7102,7.5815,0;4.6888,6.9394,0;8.5929,7.314,0;8.0455,7.6508,0;7.8982,3.1734,0;8.4659,3.4758,0;5.0824,6.1998,0;5.6279,5.8596,0;8.9726,5.9303,0;8.9933,6.5738,0;8.9048,4.1827,0;8.9256,4.8251,0;6.1534,4.9183,0;6.1306,4.2762,0;6.5547,5.4482,0;5.2722,11.8908,0;6.1251,11.3689,0;5.9596,12.0563,0;5.6482,6.9881,0;6.5291,7.4612,0;6.3253,6.7842,0;8.4529,8.4097,0;7.6025,8.9358,0;8.2908,9.098,0;6.7398,1.8966,0;7.7302,2.0345,0;7.304,1.4703,0;7.1071,4.8147,0;7.9568,4.2874,0;7.2683,4.1262,0;7.5621,5.792,0;7.5905,6.7916,0;8.0761,6.2776,0;-2.5762,-1.2162,0;-1.768,-1.8051,0;-2.4665,-1.9148,0;3.3701,1.0914,0;3.0624,2.0429,0;2.1109,1.7352,0;2.4186,.7837,0;4.3216,1.3991,0;4.0139,2.3506,0;3.9336,12.1048,0;

Duplicates CHEMBL5188625_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188625_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188625_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188625_t0.sdf

Formula	C₃₇H₄₈N₂O₆
MW	616.8
InChIKey	OZLLSSDHXRVFLL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	98
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.27
logP	7.2297
PSA	107.72
MR	173.076
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.51925
PM7_Total_Energy_ev	-7335.83639
PM7_Electronic_Energy_ev	-87515.70606
PM7_Dipole_Debye	10.32417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-1.347
PM7_COSMO_Area_square_ang	554.28
PM7_COSMO_Volue_cubic_ang	774.59
PM7_Electron_Affinity_ev	1.347
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	7.278
PM7_Global_Hardness_ev	3.639
PM7_Global_Softness_ev	0.2748007694421544
PM7_Chemical_Potential_ev	-4.986
PM7_Electronigativity_ev	4.986
PM7_Back_Donation_Energy_ev	-0.90975
PM7_Electrophilicity_ev	3.415800494641385
OPENEYE_Name	methyl 1-[3-[(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-carbonyl]oxypropyl]pyrazole-4-carboxylate
SMILES	c1c(cn(n1)CCCOC(=O)C2(CCC3(CCC4(C5=CC=C6C(=CC(=O)C(=C6C)O)C5(CCC4(C3C2)C)C)C)C)C)C(=O)OC
Canonical_SMILES	COC(=O)c1cnn(c1)CCCOC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)[C@]1(CC2)C)C)C
InChI	1/C37H48N2O6/c1-23-25-9-10-28-35(4,26(25)19-27(40)30(23)41)14-16-37(6)29-20-34(3,12-11-33(29,2)13-15-36(28,37)5)32(43)45-18-8-17-39-22-24(21-38-39)31(42)44-7/h9-10,19,21-22,29,41H,8,11-18,20H2,1-7H3
InChI_3D	1S/C37H48N2O6/c1-23-25-9-10-28-35(4,26(25)19-27(40)30(23)41)14-16-37(6)29-20-34(3,12-11-33(29,2)13-15-36(28,37)5)32(43)45-18-8-17-39-22-24(21-38-39)31(42)44-7/h9-10,19,21-22,29,41H,8,11-18,20H2,1-7H3/t29-,33-,34-,35+,36-,37+/m1/s1
AuxInfo	1/0/N:28,32,31,29,30,33,34,35,4,5,20,17,19,15,16,18,36,37,6,21,1,2,9,3,7,8,12,11,22,10,13,14,26,25,23,24,27,38,39,40,43,41,42,44,45/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;;s4;;d4;d6s7;s7;d9;d5;s6s10;s3;;;;;s15;s16;s17;;s21;s8s11s15;s11s16;s14s17s21;s19s20s22;s18s22s24;s9;s23;s24;s25;s26;s27;;;s35;s35;d1;s2s36s38;d12;d13;d14;s10;s13s34;s14s37;s1;s2;s4;s5;s6;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;s43;/rC:-.3065,.9518,0;1.0015,0,0;;6.6853,9.8498,0;7.1746,8.9505,0;4.1101,9.0292,0;5.6638,9.8757,0;5.1304,9.0014,0;5.1767,10.7769,0;4.1544,10.8005,0;6.6305,8.0761,0;3.6229,9.9244,0;-.5888,-.8082,0;5.3285,3.1604,0;5.0825,7.2477,0;8.1185,7.1562,0;8.0021,3.6625,0;5.5578,6.3547,0;8.6006,6.2644,0;8.5323,4.5163,0;6.5249,4.5837,0;7.0544,5.4321,0;5.6155,8.1056,0;7.107,7.1845,0;6.9936,3.6988,0;8.0592,5.4007,0;6.5767,6.3203,0;5.6987,11.6299,0;6.0887,7.2247,0;8.0277,8.6728,0;7.235,1.9656,0;7.532,4.551,0;7.5763,6.2918,0;-2.1721,-1.5107,0;3.2163,1.5672,0;2.2648,1.2595,0;4.1678,1.8749,0;.5008,1.5426,0;1.3133,.9518,0;2.6231,9.9479,0;-.1833,-1.7223,0;4.5863,3.8306,0;3.6739,11.6775,0;-1.5832,-.7024,0;5.1193,2.1825,0;-.7821,1.1061,0;1.2949,-.4049,0;6.9462,10.2763,0;7.6744,8.9359,0;3.8489,8.6029,0;4.7102,7.5815,0;4.6888,6.9394,0;8.5929,7.314,0;8.0455,7.6508,0;7.8982,3.1734,0;8.4659,3.4758,0;5.0824,6.1998,0;5.6279,5.8596,0;8.9726,5.9303,0;8.9933,6.5738,0;8.9048,4.1827,0;8.9256,4.8251,0;6.1534,4.9183,0;6.1306,4.2762,0;6.5547,5.4482,0;5.2722,11.8908,0;6.1251,11.3689,0;5.9596,12.0563,0;5.6482,6.9881,0;6.5291,7.4612,0;6.3253,6.7842,0;8.4529,8.4097,0;7.6025,8.9358,0;8.2908,9.098,0;6.7398,1.8966,0;7.7302,2.0345,0;7.304,1.4703,0;7.1071,4.8147,0;7.9568,4.2874,0;7.2683,4.1262,0;7.5621,5.792,0;7.5905,6.7916,0;8.0761,6.2776,0;-2.5762,-1.2162,0;-1.768,-1.8051,0;-2.4665,-1.9148,0;3.3701,1.0914,0;3.0624,2.0429,0;2.1109,1.7352,0;2.4186,.7837,0;4.3216,1.3991,0;4.0139,2.3506,0;3.9336,12.1048,0;
Duplicates	CHEMBL5188625_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188625_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188625_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188625_t0.sdf