CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185183_t1 (2526945)

Formula C₃₉H₅₂N₂O₆

MW 644.85

InChIKey UQYAWSPHTOIGEO-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 5

Chiral_Centers 7

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.32

logP 7.3831

PSA 104.56

MR 181.793

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.22225

PM7_Total_Energy_ev -7635.49499

PM7_Electronic_Energy_ev -97940.57991

PM7_Dipole_Debye 10.27762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.193

PM7_LUMO_Energy_ev -1.266

PM7_COSMO_Area_square_ang 532.93

PM7_COSMO_Volue_cubic_ang 819.7

PM7_Electron_Affinity_ev 1.266

PM7_Ionization_Energy_ev 9.193

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -5.2295

PM7_Electronigativity_ev 5.2295

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 3.449939478995837

OPENEYE_Name ethyl 1-[4-[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{R},6~{b}~{R},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10,11-dioxo-3,4,5,6,6~{b},13,14,14~{b}-octahydro-1~{H}-picene-2-carbonyl]oxybutyl]pyrazole-4-carboxylate

SMILES c1c(cn(n1)CCCCOC(=O)C2(CCC3(CCC4(C5C=CC6=C(C(=O)C(=O)C=C6C5(CCC4(C3C2)C)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@@H]([C@]1(CC2)C)C=CC1=C(C(=O)C(=O)C=C31)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/h11-12,21,23-24,30-31H,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/h11-12,21,23-24,30-31H,8-10,13-20,22H2,1-7H3/t30-,31+,35+,36+,37-,38+,39-/m0/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;;d4;;s4;d6s7;d7;s9;s5;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;d10;s13s38;s14s39;s1;s2;s4;s5;s6;s11;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;/rC:-.3065,.9518,0;1.0015,0,0;;11.2966,-1.1604,0;11.1668,-.1448,0;8.7286,-2.003,0;10.4837,-1.7795,0;9.5394,-1.383,0;10.6165,-2.7952,0;9.8016,-3.4129,0;10.2137,.2454,0;8.8577,-3.014,0;-.5888,-.8082,0;6.28,3.4681,0;8.4737,.0106,0;10.8813,1.8624,0;8.7413,4.6265,0;8.3362,1.0128,0;10.75,2.8676,0;9.6711,4.2448,0;8.0832,3.0147,0;9.0092,2.6371,0;9.4081,-.3728,0;10.078,1.2472,0;7.9451,4.0065,0;9.8055,3.2508,0;9.142,1.6373,0;11.5391,-3.1811,0;9.6336,-2.1082,0;9.2851,.6378,0;7.1259,5.5529,0;8.8805,3.6309,0;9.9357,2.2457,0;-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;8.061,-3.6183,0;-1.5832,-.7024,0;5.5378,4.1382,0;9.9256,-4.4052,0;-.1833,-1.7223,0;6.0707,2.4902,0;-.7821,1.1061,0;1.2949,-.4049,0;11.7579,-1.3534,0;11.5634,.1596,0;8.2672,-1.8104,0;10.6092,.5514,0;8.3675,-.478,0;7.9741,.03,0;11.3583,2.0123,0;11.1118,1.4187,0;8.3708,4.9621,0;9.0081,5.0493,0;7.8601,.86,0;8.1031,1.4552,0;10.856,3.3562,0;11.2495,2.8467,0;9.7777,4.7333,0;10.1707,4.2247,0;7.978,2.5259,0;7.5836,3.0332,0;8.6136,2.3314,0;11.732,-2.7198,0;11.3462,-3.6424,0;12.0004,-3.374,0;10.1294,-2.0438,0;9.1378,-2.1727,0;9.698,-2.6041,0;8.9804,1.0342,0;9.5898,.2414,0;8.8887,.3331,0;6.6841,5.3189,0;7.5678,5.787,0;6.8919,5.9948,0;8.6905,3.1684,0;9.0705,4.0934,0;8.418,3.8209,0;10.2399,1.8488,0;9.6315,2.6425,0;10.3325,2.5498,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;3.3701,1.0914,0;3.0624,2.0429,0;4.3216,1.3991,0;4.0139,2.3506,0;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;

Duplicates CHEMBL5185183_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185183_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185183_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185183_t1.sdf

Formula	C₃₉H₅₂N₂O₆
MW	644.85
InChIKey	UQYAWSPHTOIGEO-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	5
Chiral_Centers	7
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.32
logP	7.3831
PSA	104.56
MR	181.793
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.22225
PM7_Total_Energy_ev	-7635.49499
PM7_Electronic_Energy_ev	-97940.57991
PM7_Dipole_Debye	10.27762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.193
PM7_LUMO_Energy_ev	-1.266
PM7_COSMO_Area_square_ang	532.93
PM7_COSMO_Volue_cubic_ang	819.7
PM7_Electron_Affinity_ev	1.266
PM7_Ionization_Energy_ev	9.193
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-5.2295
PM7_Electronigativity_ev	5.2295
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	3.449939478995837
OPENEYE_Name	ethyl 1-[4-[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{R},6~{b}~{R},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10,11-dioxo-3,4,5,6,6~{b},13,14,14~{b}-octahydro-1~{H}-picene-2-carbonyl]oxybutyl]pyrazole-4-carboxylate
SMILES	c1c(cn(n1)CCCCOC(=O)C2(CCC3(CCC4(C5C=CC6=C(C(=O)C(=O)C=C6C5(CCC4(C3C2)C)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@@H]([C@]1(CC2)C)C=CC1=C(C(=O)C(=O)C=C31)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/h11-12,21,23-24,30-31H,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/h11-12,21,23-24,30-31H,8-10,13-20,22H2,1-7H3/t30-,31+,35+,36+,37-,38+,39-/m0/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;;d4;;s4;d6s7;d7;s9;s5;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;d10;s13s38;s14s39;s1;s2;s4;s5;s6;s11;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;/rC:-.3065,.9518,0;1.0015,0,0;;11.2966,-1.1604,0;11.1668,-.1448,0;8.7286,-2.003,0;10.4837,-1.7795,0;9.5394,-1.383,0;10.6165,-2.7952,0;9.8016,-3.4129,0;10.2137,.2454,0;8.8577,-3.014,0;-.5888,-.8082,0;6.28,3.4681,0;8.4737,.0106,0;10.8813,1.8624,0;8.7413,4.6265,0;8.3362,1.0128,0;10.75,2.8676,0;9.6711,4.2448,0;8.0832,3.0147,0;9.0092,2.6371,0;9.4081,-.3728,0;10.078,1.2472,0;7.9451,4.0065,0;9.8055,3.2508,0;9.142,1.6373,0;11.5391,-3.1811,0;9.6336,-2.1082,0;9.2851,.6378,0;7.1259,5.5529,0;8.8805,3.6309,0;9.9357,2.2457,0;-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;8.061,-3.6183,0;-1.5832,-.7024,0;5.5378,4.1382,0;9.9256,-4.4052,0;-.1833,-1.7223,0;6.0707,2.4902,0;-.7821,1.1061,0;1.2949,-.4049,0;11.7579,-1.3534,0;11.5634,.1596,0;8.2672,-1.8104,0;10.6092,.5514,0;8.3675,-.478,0;7.9741,.03,0;11.3583,2.0123,0;11.1118,1.4187,0;8.3708,4.9621,0;9.0081,5.0493,0;7.8601,.86,0;8.1031,1.4552,0;10.856,3.3562,0;11.2495,2.8467,0;9.7777,4.7333,0;10.1707,4.2247,0;7.978,2.5259,0;7.5836,3.0332,0;8.6136,2.3314,0;11.732,-2.7198,0;11.3462,-3.6424,0;12.0004,-3.374,0;10.1294,-2.0438,0;9.1378,-2.1727,0;9.698,-2.6041,0;8.9804,1.0342,0;9.5898,.2414,0;8.8887,.3331,0;6.6841,5.3189,0;7.5678,5.787,0;6.8919,5.9948,0;8.6905,3.1684,0;9.0705,4.0934,0;8.418,3.8209,0;10.2399,1.8488,0;9.6315,2.6425,0;10.3325,2.5498,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;3.3701,1.0914,0;3.0624,2.0429,0;4.3216,1.3991,0;4.0139,2.3506,0;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;
Duplicates	CHEMBL5185183_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185183_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185183_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185183_t1.sdf