CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185183_t0 (2526944)

Formula C₃₉H₅₂N₂O₆

MW 644.85

InChIKey GWDYNDRDGAEQEG-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 11

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 7.16

logP 8.0099

PSA 107.72

MR 182.69

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.62077

PM7_Total_Energy_ev -7635.8306

PM7_Electronic_Energy_ev -97009.3429

PM7_Dipole_Debye 9.4388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.406

PM7_LUMO_Energy_ev -1.115

PM7_COSMO_Area_square_ang 539.84

PM7_COSMO_Volue_cubic_ang 820.19

PM7_Electron_Affinity_ev 1.115

PM7_Ionization_Energy_ev 8.406

PM7_Energy_Gap_ev 7.291

PM7_Global_Hardness_ev 3.6455

PM7_Global_Softness_ev 0.274310794129749

PM7_Chemical_Potential_ev -4.7605

PM7_Electronigativity_ev 4.7605

PM7_Back_Donation_Energy_ev -0.911375

PM7_Electrophilicity_ev 3.108265018515979

OPENEYE_Name ethyl 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)OCC

Canonical_SMILES CCOC(=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/C39H52N2O6/c1-8-46-33(44)26-23-40-41(24-26)19-9-10-20-47-34(45)36(4)14-13-35(3)15-17-38(6)30-12-11-27-25(2)32(43)29(42)21-28(27)37(30,5)16-18-39(38,7)31(35)22-36/h11-12,21,23-24,31,43H,8-10,13-20,22H2,1-7H3

InChI_3D 1S/C39H52N2O6/c1-8-46-33(44)26-23-40-41(24-26)19-9-10-20-47-34(45)36(4)14-13-35(3)15-17-38(6)30-12-11-27-25(2)32(43)29(42)21-28(27)37(30,5)16-18-39(38,7)31(35)22-36/h11-12,21,23-24,31,43H,8-10,13-20,22H2,1-7H3/t31-,35-,36-,37+,38-,39+/m1/s1

AuxInfo 1/0/N:34,28,32,31,29,30,33,38,35,36,4,5,20,17,19,15,16,18,37,39,6,21,1,2,9,3,7,8,12,11,22,10,13,14,26,25,23,24,27,40,41,42,45,43,44,46,47/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;s36;d1;s2s37s40;d12;d13;d14;s10;s13s38;s14s39;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;s39;s39;s45;/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;-1.361,-3.3388,0;3.2163,1.5672,0;4.1678,1.8749,0;2.2648,1.2595,0;-.7722,-2.5306,0;5.1193,2.1825,0;.5008,1.5426,0;1.3133,.9518,0;7.3474,-3.8491,0;-1.5832,-.7024,0;5.5378,4.1382,0;9.212,-4.636,0;-.1833,-1.7223,0;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;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;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;-1.1763,-2.2361,0;-.368,-2.825,0;4.9654,2.6583,0;5.2731,1.7068,0;9.6727,-4.8304,0;

Duplicates CHEMBL5185183_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185183_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185183_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185183_t0.sdf

Formula	C₃₉H₅₂N₂O₆
MW	644.85
InChIKey	GWDYNDRDGAEQEG-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	11
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	7.16
logP	8.0099
PSA	107.72
MR	182.69
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.62077
PM7_Total_Energy_ev	-7635.8306
PM7_Electronic_Energy_ev	-97009.3429
PM7_Dipole_Debye	9.4388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.406
PM7_LUMO_Energy_ev	-1.115
PM7_COSMO_Area_square_ang	539.84
PM7_COSMO_Volue_cubic_ang	820.19
PM7_Electron_Affinity_ev	1.115
PM7_Ionization_Energy_ev	8.406
PM7_Energy_Gap_ev	7.291
PM7_Global_Hardness_ev	3.6455
PM7_Global_Softness_ev	0.274310794129749
PM7_Chemical_Potential_ev	-4.7605
PM7_Electronigativity_ev	4.7605
PM7_Back_Donation_Energy_ev	-0.911375
PM7_Electrophilicity_ev	3.108265018515979
OPENEYE_Name	ethyl 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)OCC
Canonical_SMILES	CCOC(=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/C39H52N2O6/c1-8-46-33(44)26-23-40-41(24-26)19-9-10-20-47-34(45)36(4)14-13-35(3)15-17-38(6)30-12-11-27-25(2)32(43)29(42)21-28(27)37(30,5)16-18-39(38,7)31(35)22-36/h11-12,21,23-24,31,43H,8-10,13-20,22H2,1-7H3
InChI_3D	1S/C39H52N2O6/c1-8-46-33(44)26-23-40-41(24-26)19-9-10-20-47-34(45)36(4)14-13-35(3)15-17-38(6)30-12-11-27-25(2)32(43)29(42)21-28(27)37(30,5)16-18-39(38,7)31(35)22-36/h11-12,21,23-24,31,43H,8-10,13-20,22H2,1-7H3/t31-,35-,36-,37+,38-,39+/m1/s1
AuxInfo	1/0/N:34,28,32,31,29,30,33,38,35,36,4,5,20,17,19,15,16,18,37,39,6,21,1,2,9,3,7,8,12,11,22,10,13,14,26,25,23,24,27,40,41,42,45,43,44,46,47/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;s36;d1;s2s37s40;d12;d13;d14;s10;s13s38;s14s39;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;s39;s39;s45;/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;-1.361,-3.3388,0;3.2163,1.5672,0;4.1678,1.8749,0;2.2648,1.2595,0;-.7722,-2.5306,0;5.1193,2.1825,0;.5008,1.5426,0;1.3133,.9518,0;7.3474,-3.8491,0;-1.5832,-.7024,0;5.5378,4.1382,0;9.212,-4.636,0;-.1833,-1.7223,0;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;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;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;-1.1763,-2.2361,0;-.368,-2.825,0;4.9654,2.6583,0;5.2731,1.7068,0;9.6727,-4.8304,0;
Duplicates	CHEMBL5185183_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185183_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185183_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185183_t0.sdf