CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187871_t0 (2529810)

Formula C₃₈H₅₀N₂O₆

MW 630.82

InChIKey LMOYELITOZLOAJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 101

Rotat_Bonds 10

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 6.67

logP 7.6198

PSA 107.72

MR 177.883

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.47332

PM7_Total_Energy_ev -7485.95113

PM7_Electronic_Energy_ev -91328.47537

PM7_Dipole_Debye 10.84854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.652

PM7_LUMO_Energy_ev -1.376

PM7_COSMO_Area_square_ang 551.81

PM7_COSMO_Volue_cubic_ang 795.16

PM7_Electron_Affinity_ev 1.376

PM7_Ionization_Energy_ev 8.652

PM7_Energy_Gap_ev 7.276

PM7_Global_Hardness_ev 3.638

PM7_Global_Softness_ev 0.2748763056624519

PM7_Chemical_Potential_ev -5.014

PM7_Electronigativity_ev 5.014

PM7_Back_Donation_Energy_ev -0.9095

PM7_Electrophilicity_ev 3.4552221000549754

OPENEYE_Name ethyl 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)OCC

Canonical_SMILES CCOC(=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/C38H50N2O6/c1-8-45-32(43)25-22-39-40(23-25)18-9-19-46-33(44)35(4)13-12-34(3)14-16-37(6)29-11-10-26-24(2)31(42)28(41)20-27(26)36(29,5)15-17-38(37,7)30(34)21-35/h10-11,20,22-23,30,42H,8-9,12-19,21H2,1-7H3

InChI_3D 1S/C38H50N2O6/c1-8-45-32(43)25-22-39-40(23-25)18-9-19-46-33(44)35(4)13-12-34(3)14-16-37(6)29-11-10-26-24(2)31(42)28(41)20-27(26)36(29,5)15-17-38(37,7)30(34)21-35/h10-11,20,22-23,30,42H,8-9,12-19,21H2,1-7H3/t30-,34-,35-,36+,37-,38+/m1/s1

AuxInfo 1/0/N:34,28,32,31,29,30,33,37,35,4,5,20,17,19,15,16,18,36,38,6,21,1,2,9,3,7,8,12,11,22,10,13,14,26,25,23,24,27,39,40,41,44,42,43,45,46/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;s35;d1;s2s36s39;d12;d13;d14;s10;s13s37;s14s38;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;s38;s38;s44;/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;-1.361,-3.3388,0;3.2163,1.5672,0;2.2648,1.2595,0;-.7722,-2.5306,0;4.1678,1.8749,0;.5008,1.5426,0;1.3133,.9518,0;2.6231,9.9479,0;-1.5832,-.7024,0;4.5863,3.8306,0;3.6739,11.6775,0;-.1833,-1.7223,0;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;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;3.3701,1.0914,0;3.0624,2.0429,0;2.1109,1.7352,0;2.4186,.7837,0;-1.1763,-2.2361,0;-.368,-2.825,0;4.3216,1.3991,0;4.0139,2.3506,0;3.9336,12.1048,0;

Duplicates CHEMBL5187871_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187871_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187871_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187871_t0.sdf

Formula	C₃₈H₅₀N₂O₆
MW	630.82
InChIKey	LMOYELITOZLOAJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	101
Rotat_Bonds	10
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	6.67
logP	7.6198
PSA	107.72
MR	177.883
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.47332
PM7_Total_Energy_ev	-7485.95113
PM7_Electronic_Energy_ev	-91328.47537
PM7_Dipole_Debye	10.84854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.652
PM7_LUMO_Energy_ev	-1.376
PM7_COSMO_Area_square_ang	551.81
PM7_COSMO_Volue_cubic_ang	795.16
PM7_Electron_Affinity_ev	1.376
PM7_Ionization_Energy_ev	8.652
PM7_Energy_Gap_ev	7.276
PM7_Global_Hardness_ev	3.638
PM7_Global_Softness_ev	0.2748763056624519
PM7_Chemical_Potential_ev	-5.014
PM7_Electronigativity_ev	5.014
PM7_Back_Donation_Energy_ev	-0.9095
PM7_Electrophilicity_ev	3.4552221000549754
OPENEYE_Name	ethyl 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)OCC
Canonical_SMILES	CCOC(=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/C38H50N2O6/c1-8-45-32(43)25-22-39-40(23-25)18-9-19-46-33(44)35(4)13-12-34(3)14-16-37(6)29-11-10-26-24(2)31(42)28(41)20-27(26)36(29,5)15-17-38(37,7)30(34)21-35/h10-11,20,22-23,30,42H,8-9,12-19,21H2,1-7H3
InChI_3D	1S/C38H50N2O6/c1-8-45-32(43)25-22-39-40(23-25)18-9-19-46-33(44)35(4)13-12-34(3)14-16-37(6)29-11-10-26-24(2)31(42)28(41)20-27(26)36(29,5)15-17-38(37,7)30(34)21-35/h10-11,20,22-23,30,42H,8-9,12-19,21H2,1-7H3/t30-,34-,35-,36+,37-,38+/m1/s1
AuxInfo	1/0/N:34,28,32,31,29,30,33,37,35,4,5,20,17,19,15,16,18,36,38,6,21,1,2,9,3,7,8,12,11,22,10,13,14,26,25,23,24,27,39,40,41,44,42,43,45,46/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;s35;d1;s2s36s39;d12;d13;d14;s10;s13s37;s14s38;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;s38;s38;s44;/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;-1.361,-3.3388,0;3.2163,1.5672,0;2.2648,1.2595,0;-.7722,-2.5306,0;4.1678,1.8749,0;.5008,1.5426,0;1.3133,.9518,0;2.6231,9.9479,0;-1.5832,-.7024,0;4.5863,3.8306,0;3.6739,11.6775,0;-.1833,-1.7223,0;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;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;3.3701,1.0914,0;3.0624,2.0429,0;2.1109,1.7352,0;2.4186,.7837,0;-1.1763,-2.2361,0;-.368,-2.825,0;4.3216,1.3991,0;4.0139,2.3506,0;3.9336,12.1048,0;
Duplicates	CHEMBL5187871_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187871_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187871_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187871_t0.sdf