CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188984_t0 (2531003)

Formula C₃₈H₅₀N₂O₆

MW 630.82

InChIKey OGUBWELUFAMVFL-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 5

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 6.76

logP 7.6198

PSA 107.72

MR 177.883

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.97592

PM7_Total_Energy_ev -7485.92099

PM7_Electronic_Energy_ev -91034.50961

PM7_Dipole_Debye 7.06846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.46

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 556.01

PM7_COSMO_Volue_cubic_ang 794.63

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 8.46

PM7_Energy_Gap_ev 7.303

PM7_Global_Hardness_ev 3.6515

PM7_Global_Softness_ev 0.2738600575106121

PM7_Chemical_Potential_ev -4.8085

PM7_Electronigativity_ev 4.8085

PM7_Back_Donation_Energy_ev -0.912875

PM7_Electrophilicity_ev 3.1660512460632617

OPENEYE_Name methyl 1-[4-[(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]oxybutyl]pyrazole-4-carboxylate

SMILES c1c(cn(n1)CCCCOC(=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)CCCCOC(=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/c1-24-26-10-11-29-36(4,27(26)20-28(41)31(24)42)15-17-38(6)30-21-35(3,13-12-34(30,2)14-16-37(29,38)5)33(44)46-19-9-8-18-40-23-25(22-39-40)32(43)45-7/h10-11,20,22-23,30,42H,8-9,12-19,21H2,1-7H3

InChI_3D 1S/C38H50N2O6/c1-24-26-10-11-29-36(4,27(26)20-28(41)31(24)42)15-17-38(6)30-21-35(3,13-12-34(30,2)14-16-37(29,38)5)33(44)46-19-9-8-18-40-23-25(22-39-40)32(43)45-7/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:28,32,31,29,30,33,34,35,36,4,5,20,17,19,15,16,18,37,38,6,21,1,2,9,3,7,8,12,11,22,10,13,14,26,25,23,24,27,39,40,41,44,42,43,45,46/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;s35;s36;d1;s2s37s39;d12;d13;d14;s10;s13s34;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;;10.583,-1.3911,0;10.4532,-.3756,0;8.015,-2.2337,0;9.7701,-2.0102,0;8.8258,-1.6137,0;9.9029,-3.026,0;9.088,-3.6437,0;9.5001,.0147,0;8.1441,-3.2447,0;-.5888,-.8082,0;6.28,3.4681,0;7.7601,-.2202,0;10.1677,1.6316,0;8.0277,4.3957,0;7.6226,.7821,0;10.0364,2.6368,0;8.9575,4.014,0;7.3696,2.784,0;8.2956,2.4063,0;8.6945,-.6036,0;9.3644,1.0164,0;7.2315,3.7758,0;9.0918,3.02,0;8.4284,1.4065,0;10.8255,-3.4118,0;8.5623,.3876,0;9.2354,2.0081,0;6.7634,4.6594,0;10.4745,4.0928,0;6.8097,2.0714,0;-2.1721,-1.5107,0;3.2163,1.5672,0;4.1678,1.8749,0;2.2648,1.2595,0;5.1193,2.1825,0;.5008,1.5426,0;1.3133,.9518,0;7.3474,-3.8491,0;-.1833,-1.7223,0;5.5378,4.1382,0;9.212,-4.636,0;-1.5832,-.7024,0;6.0707,2.4902,0;-.7821,1.1061,0;1.2949,-.4049,0;11.0442,-1.5842,0;10.8498,-.0711,0;7.5536,-2.0411,0;7.6538,-.7088,0;7.2605,-.2007,0;10.6447,1.7815,0;10.3982,1.1879,0;7.6571,4.7314,0;8.2945,4.8186,0;7.1465,.6293,0;7.3895,1.2244,0;10.1424,3.1255,0;10.5359,2.6159,0;9.0641,4.5025,0;9.4571,3.9939,0;7.2644,2.2952,0;6.87,2.8024,0;8.2285,2.9018,0;11.0184,-2.9506,0;10.6325,-3.8731,0;11.2867,-3.6048,0;8.0667,.3215,0;9.0579,.4537,0;8.4962,.8832,0;8.7396,1.9436,0;9.7313,2.0726,0;9.1709,2.5039,0;6.3216,4.4254,0;7.2052,4.8935,0;6.5293,5.1013,0;10.168,4.4878,0;10.781,3.6978,0;10.8695,4.3993,0;6.6197,1.6089,0;6.9996,2.534,0;6.3471,2.2614,0;-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;4.0139,2.3506,0;4.3216,1.3991,0;2.4186,.7837,0;2.1109,1.7352,0;4.9654,2.6583,0;5.2731,1.7068,0;9.6727,-4.8304,0;

Duplicates CHEMBL5188984_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188984_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188984_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188984_t0.sdf

Formula	C₃₈H₅₀N₂O₆
MW	630.82
InChIKey	OGUBWELUFAMVFL-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	5
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	6.76
logP	7.6198
PSA	107.72
MR	177.883
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.97592
PM7_Total_Energy_ev	-7485.92099
PM7_Electronic_Energy_ev	-91034.50961
PM7_Dipole_Debye	7.06846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.46
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	556.01
PM7_COSMO_Volue_cubic_ang	794.63
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	8.46
PM7_Energy_Gap_ev	7.303
PM7_Global_Hardness_ev	3.6515
PM7_Global_Softness_ev	0.2738600575106121
PM7_Chemical_Potential_ev	-4.8085
PM7_Electronigativity_ev	4.8085
PM7_Back_Donation_Energy_ev	-0.912875
PM7_Electrophilicity_ev	3.1660512460632617
OPENEYE_Name	methyl 1-[4-[(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]oxybutyl]pyrazole-4-carboxylate
SMILES	c1c(cn(n1)CCCCOC(=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)CCCCOC(=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/c1-24-26-10-11-29-36(4,27(26)20-28(41)31(24)42)15-17-38(6)30-21-35(3,13-12-34(30,2)14-16-37(29,38)5)33(44)46-19-9-8-18-40-23-25(22-39-40)32(43)45-7/h10-11,20,22-23,30,42H,8-9,12-19,21H2,1-7H3
InChI_3D	1S/C38H50N2O6/c1-24-26-10-11-29-36(4,27(26)20-28(41)31(24)42)15-17-38(6)30-21-35(3,13-12-34(30,2)14-16-37(29,38)5)33(44)46-19-9-8-18-40-23-25(22-39-40)32(43)45-7/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:28,32,31,29,30,33,34,35,36,4,5,20,17,19,15,16,18,37,38,6,21,1,2,9,3,7,8,12,11,22,10,13,14,26,25,23,24,27,39,40,41,44,42,43,45,46/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;s35;s36;d1;s2s37s39;d12;d13;d14;s10;s13s34;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;;10.583,-1.3911,0;10.4532,-.3756,0;8.015,-2.2337,0;9.7701,-2.0102,0;8.8258,-1.6137,0;9.9029,-3.026,0;9.088,-3.6437,0;9.5001,.0147,0;8.1441,-3.2447,0;-.5888,-.8082,0;6.28,3.4681,0;7.7601,-.2202,0;10.1677,1.6316,0;8.0277,4.3957,0;7.6226,.7821,0;10.0364,2.6368,0;8.9575,4.014,0;7.3696,2.784,0;8.2956,2.4063,0;8.6945,-.6036,0;9.3644,1.0164,0;7.2315,3.7758,0;9.0918,3.02,0;8.4284,1.4065,0;10.8255,-3.4118,0;8.5623,.3876,0;9.2354,2.0081,0;6.7634,4.6594,0;10.4745,4.0928,0;6.8097,2.0714,0;-2.1721,-1.5107,0;3.2163,1.5672,0;4.1678,1.8749,0;2.2648,1.2595,0;5.1193,2.1825,0;.5008,1.5426,0;1.3133,.9518,0;7.3474,-3.8491,0;-.1833,-1.7223,0;5.5378,4.1382,0;9.212,-4.636,0;-1.5832,-.7024,0;6.0707,2.4902,0;-.7821,1.1061,0;1.2949,-.4049,0;11.0442,-1.5842,0;10.8498,-.0711,0;7.5536,-2.0411,0;7.6538,-.7088,0;7.2605,-.2007,0;10.6447,1.7815,0;10.3982,1.1879,0;7.6571,4.7314,0;8.2945,4.8186,0;7.1465,.6293,0;7.3895,1.2244,0;10.1424,3.1255,0;10.5359,2.6159,0;9.0641,4.5025,0;9.4571,3.9939,0;7.2644,2.2952,0;6.87,2.8024,0;8.2285,2.9018,0;11.0184,-2.9506,0;10.6325,-3.8731,0;11.2867,-3.6048,0;8.0667,.3215,0;9.0579,.4537,0;8.4962,.8832,0;8.7396,1.9436,0;9.7313,2.0726,0;9.1709,2.5039,0;6.3216,4.4254,0;7.2052,4.8935,0;6.5293,5.1013,0;10.168,4.4878,0;10.781,3.6978,0;10.8695,4.3993,0;6.6197,1.6089,0;6.9996,2.534,0;6.3471,2.2614,0;-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;4.0139,2.3506,0;4.3216,1.3991,0;2.4186,.7837,0;2.1109,1.7352,0;4.9654,2.6583,0;5.2731,1.7068,0;9.6727,-4.8304,0;
Duplicates	CHEMBL5188984_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188984_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188984_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188984_t0.sdf