CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198836_t0 (2541777)

Formula C₃₆H₄₈N₂O₄

MW 572.79

InChIKey SRHFYHLEZNXTOP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.02

logP 7.8332

PSA 81.42

MR 166.604

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.26863

PM7_Total_Energy_ev -6622.41843

PM7_Electronic_Energy_ev -77748.01954

PM7_Dipole_Debye 5.8752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev -1.228

PM7_COSMO_Area_square_ang 526.54

PM7_COSMO_Volue_cubic_ang 730.58

PM7_Electron_Affinity_ev 1.228

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 7.284

PM7_Global_Hardness_ev 3.642

PM7_Global_Softness_ev 0.2745744096650192

PM7_Chemical_Potential_ev -4.87

PM7_Electronigativity_ev 4.87

PM7_Back_Donation_Energy_ev -0.9105

PM7_Electrophilicity_ev 3.256026908292147

OPENEYE_Name 4-pyrazol-1-ylbutyl (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-carboxylate

SMILES c1cnn(c1)CCCCOC(=O)C2(CCC3(CCC4(C5=CC=C6C(=CC(=O)C(=C6C)O)C5(CCC4(C3C2)C)C)C)C)C

Canonical_SMILES O=C1C=C2C(=CC=C3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2C[C@@](C)(CC3)C(=O)OCCCCn2cccn2)C)C)C(=C1O)C

InChI 1/C36H48N2O4/c1-24-25-10-11-28-34(4,26(25)22-27(39)30(24)40)15-17-36(6)29-23-33(3,13-12-32(29,2)14-16-35(28,36)5)31(41)42-21-8-7-19-38-20-9-18-37-38/h9-11,18,20,22,29,40H,7-8,12-17,19,21,23H2,1-6H3

InChI_3D 1S/C36H48N2O4/c1-24-25-10-11-28-34(4,26(25)22-27(39)30(24)40)15-17-36(6)29-23-33(3,13-12-32(29,2)14-16-35(28,36)5)31(41)42-21-8-7-19-38-20-9-18-37-38/h9-11,18,20,22,29,40H,7-8,12-17,19,21,23H2,1-6H3/t29-,32-,33-,34+,35-,36+/m1/s1

AuxInfo 1/0/N:27,31,30,28,29,32,33,34,1,4,5,19,16,18,14,15,17,2,35,3,36,6,20,9,7,8,12,11,21,10,13,25,24,22,23,26,37,38,39,41,40,42/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;s4;;d4;d6s7;s7;d9;d5;s6s10;;;;;s14;s15;s16;;s20;s8s11s14;s11s15;s13s16s20;s18s19s21;s17s21s23;s9;s22;s23;s24;s25;s26;;s33;s33;s34;d2;s3s35s37;d12;d13;s10;s13s36;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s41;/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;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;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;5.5378,4.1382,0;9.212,-4.636,0;6.0707,2.4902,0;-.2944,-.4041,0;-.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;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 CHEMBL5198836_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198836_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198836_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198836_t0.sdf

Formula	C₃₆H₄₈N₂O₄
MW	572.79
InChIKey	SRHFYHLEZNXTOP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.02
logP	7.8332
PSA	81.42
MR	166.604
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.26863
PM7_Total_Energy_ev	-6622.41843
PM7_Electronic_Energy_ev	-77748.01954
PM7_Dipole_Debye	5.8752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	-1.228
PM7_COSMO_Area_square_ang	526.54
PM7_COSMO_Volue_cubic_ang	730.58
PM7_Electron_Affinity_ev	1.228
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	7.284
PM7_Global_Hardness_ev	3.642
PM7_Global_Softness_ev	0.2745744096650192
PM7_Chemical_Potential_ev	-4.87
PM7_Electronigativity_ev	4.87
PM7_Back_Donation_Energy_ev	-0.9105
PM7_Electrophilicity_ev	3.256026908292147
OPENEYE_Name	4-pyrazol-1-ylbutyl (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-carboxylate
SMILES	c1cnn(c1)CCCCOC(=O)C2(CCC3(CCC4(C5=CC=C6C(=CC(=O)C(=C6C)O)C5(CCC4(C3C2)C)C)C)C)C
Canonical_SMILES	O=C1C=C2C(=CC=C3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2C[C@@](C)(CC3)C(=O)OCCCCn2cccn2)C)C)C(=C1O)C
InChI	1/C36H48N2O4/c1-24-25-10-11-28-34(4,26(25)22-27(39)30(24)40)15-17-36(6)29-23-33(3,13-12-32(29,2)14-16-35(28,36)5)31(41)42-21-8-7-19-38-20-9-18-37-38/h9-11,18,20,22,29,40H,7-8,12-17,19,21,23H2,1-6H3
InChI_3D	1S/C36H48N2O4/c1-24-25-10-11-28-34(4,26(25)22-27(39)30(24)40)15-17-36(6)29-23-33(3,13-12-32(29,2)14-16-35(28,36)5)31(41)42-21-8-7-19-38-20-9-18-37-38/h9-11,18,20,22,29,40H,7-8,12-17,19,21,23H2,1-6H3/t29-,32-,33-,34+,35-,36+/m1/s1
AuxInfo	1/0/N:27,31,30,28,29,32,33,34,1,4,5,19,16,18,14,15,17,2,35,3,36,6,20,9,7,8,12,11,21,10,13,25,24,22,23,26,37,38,39,41,40,42/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;s4;;d4;d6s7;s7;d9;d5;s6s10;;;;;s14;s15;s16;;s20;s8s11s14;s11s15;s13s16s20;s18s19s21;s17s21s23;s9;s22;s23;s24;s25;s26;;s33;s33;s34;d2;s3s35s37;d12;d13;s10;s13s36;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s41;/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;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;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;5.5378,4.1382,0;9.212,-4.636,0;6.0707,2.4902,0;-.2944,-.4041,0;-.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;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	CHEMBL5198836_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198836_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198836_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198836_t0.sdf