CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189161 (2531213)

Formula C₃₆H₅₁NO₄

MW 561.8

InChIKey LAOOVUKYXIDPSR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 96

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.65

logP 6.9763

PSA 87.49

MR 166.523

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.53224

PM7_Total_Energy_ev -6478.53342

PM7_Electronic_Energy_ev -73928.57636

PM7_Dipole_Debye 6.0679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.579

PM7_LUMO_Energy_ev -0.488

PM7_COSMO_Area_square_ang 550.85

PM7_COSMO_Volue_cubic_ang 734.69

PM7_Electron_Affinity_ev 0.488

PM7_Ionization_Energy_ev 9.579

PM7_Energy_Gap_ev 9.091

PM7_Global_Hardness_ev 4.5455

PM7_Global_Softness_ev 0.21999780002199978

PM7_Chemical_Potential_ev -5.0335

PM7_Electronigativity_ev 5.0335

PM7_Back_Donation_Energy_ev -1.136375

PM7_Electrophilicity_ev 2.7869455780442194

OPENEYE_Name (2~{E},8~{S},9~{R},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R},4~{R})-4,5-dihydroxy-1,5-dimethyl-hexyl]-4,4,9,13,14-pentamethyl-2-(4-pyridylmethylene)-1,7,8,10,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione

SMILES c1cnccc1C=C2C(=O)C(C3=CCC4C(C3C2)(C(=O)CC5(C4(CCC5C(C)CCC(C(C)(C)O)O)C)C)C)(C)C

Canonical_SMILES C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C/C(=Cc1ccncc1)/C(=O)C2(C)C)C)C)CC[C@H](C(O)(C)C)O

InChI 1/C36H51NO4/c1-22(9-12-29(38)33(4,5)41)25-13-16-34(6)28-11-10-26-27(36(28,8)30(39)21-35(25,34)7)20-24(31(40)32(26,2)3)19-23-14-17-37-18-15-23/h10,14-15,17-19,22,25,27-29,38,41H,9,11-13,16,20-21H2,1-8H3

InChI_3D 1S/C36H51NO4/c1-22(9-12-29(38)33(4,5)41)25-13-16-34(6)28-11-10-26-27(36(28,8)30(39)21-35(25,34)7)20-24(31(40)32(26,2)3)19-23-14-17-37-18-15-23/h10,14-15,17-19,22,25,27-29,38,41H,9,11-13,16,20-21H2,1-8H3/b24-19+/t22-,25-,27-,28+,29-,34+,35-,36+/m1/s1

AuxInfo 1/0/N:29,24,25,30,31,28,27,26,32,6,12,33,15,1,2,16,3,4,11,13,14,34,5,8,19,7,17,18,35,10,9,20,36,23,22,21,37,40,39,38,41/E:(2,3)(4,5)(14,15)(17,18)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;d6;;s8;;s5w8;s6;s8;s10;;s15;s7s13;s12;s15;s7s9;s10s17s18;s14s19;s16s18s22;s20;s20;s21;s22;s23;;;;;s32;s19s29s32;s33;s30s31s35;s3d4;d9;d10;s35;s36;s1;s2;s3;s4;s6;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s35;s40;s41;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.4653,-3.0121,0;-2.6002,-2.5107,0;-.866,-1.5,0;-.8631,-2.5056,0;-3.4672,.0064,0;0,-1,0;-4.3379,-2.5135,0;-1.7354,-.9947,0;-4.3462,.5079,0;-6.9632,-.0073,0;-6.959,-1.0174,0;-2.6018,-1.5051,0;-4.3419,-1.5087,0;-6.0906,.507,0;-1.7295,-3.0058,0;-3.4687,-1.0009,0;-5.2194,0,0;-5.2152,-1.01,0;-2.369,-3.7747,0;-1.0851,-3.7705,0;-3.4687,-2.0009,0;-6.0853,-.5003,0;-5.4697,-1.977,0;-4.3245,2.6149,0;-8.675,3.6508,0;-8.7992,5.0596,0;-5.7332,2.4906,0;-6.4997,3.1328,0;-4.9667,1.8484,0;-7.2662,3.7751,0;-8.0327,4.4173,0;0,2.0104,0;.0037,-3.0043,0;-2.602,.5079,0;-7.9085,3.0086,0;-7.3905,5.1838,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4638,-3.5121,0;.433,-1.25,0;-4.8306,-2.4287,0;-4.5069,-2.9841,0;-1.4144,-.6113,0;-2.0587,-.6132,0;-4.0266,.8924,0;-4.6691,.8897,0;-7.1377,.4613,0;-7.4551,-.097,0;-7.459,-1.0195,0;-6.9568,-1.5174,0;-2.1675,-1.7528,0;-4.3439,-1.0087,0;-6.4139,.8884,0;-2.7534,-3.4549,0;-1.9845,-4.0944,0;-2.6887,-4.1591,0;-.7027,-3.4483,0;-1.4674,-4.0927,0;-.7628,-4.1528,0;-3.9687,-2.0009,0;-2.9687,-2.001,0;-3.4687,-2.5009,0;-6.3354,-.0674,0;-5.8351,-.9332,0;-6.5182,-.7505,0;-5.9532,-1.8498,0;-4.9861,-2.1043,0;-5.5969,-2.4606,0;-3.9412,2.2937,0;-4.7077,2.936,0;-4.0034,2.9981,0;-8.2917,3.3297,0;-9.0582,3.9719,0;-8.9961,3.2676,0;-9.1204,4.6763,0;-8.4781,5.4428,0;-9.1825,5.3807,0;-6.0543,2.1073,0;-5.4121,2.8738,0;-6.8208,2.7496,0;-6.1786,3.5161,0;-4.5835,1.5272,0;-6.9451,4.1583,0;-7.7371,2.5388,0;-7.5618,5.6535,0;

Duplicates CHEMBL5189161

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189161.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189161.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189161.sdf

Formula	C₃₆H₅₁NO₄
MW	561.8
InChIKey	LAOOVUKYXIDPSR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	96
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.65
logP	6.9763
PSA	87.49
MR	166.523
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.53224
PM7_Total_Energy_ev	-6478.53342
PM7_Electronic_Energy_ev	-73928.57636
PM7_Dipole_Debye	6.0679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.579
PM7_LUMO_Energy_ev	-0.488
PM7_COSMO_Area_square_ang	550.85
PM7_COSMO_Volue_cubic_ang	734.69
PM7_Electron_Affinity_ev	0.488
PM7_Ionization_Energy_ev	9.579
PM7_Energy_Gap_ev	9.091
PM7_Global_Hardness_ev	4.5455
PM7_Global_Softness_ev	0.21999780002199978
PM7_Chemical_Potential_ev	-5.0335
PM7_Electronigativity_ev	5.0335
PM7_Back_Donation_Energy_ev	-1.136375
PM7_Electrophilicity_ev	2.7869455780442194
OPENEYE_Name	(2~{E},8~{S},9~{R},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R},4~{R})-4,5-dihydroxy-1,5-dimethyl-hexyl]-4,4,9,13,14-pentamethyl-2-(4-pyridylmethylene)-1,7,8,10,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione
SMILES	c1cnccc1C=C2C(=O)C(C3=CCC4C(C3C2)(C(=O)CC5(C4(CCC5C(C)CCC(C(C)(C)O)O)C)C)C)(C)C
Canonical_SMILES	C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C/C(=Cc1ccncc1)/C(=O)C2(C)C)C)C)CC[C@H](C(O)(C)C)O
InChI	1/C36H51NO4/c1-22(9-12-29(38)33(4,5)41)25-13-16-34(6)28-11-10-26-27(36(28,8)30(39)21-35(25,34)7)20-24(31(40)32(26,2)3)19-23-14-17-37-18-15-23/h10,14-15,17-19,22,25,27-29,38,41H,9,11-13,16,20-21H2,1-8H3
InChI_3D	1S/C36H51NO4/c1-22(9-12-29(38)33(4,5)41)25-13-16-34(6)28-11-10-26-27(36(28,8)30(39)21-35(25,34)7)20-24(31(40)32(26,2)3)19-23-14-17-37-18-15-23/h10,14-15,17-19,22,25,27-29,38,41H,9,11-13,16,20-21H2,1-8H3/b24-19+/t22-,25-,27-,28+,29-,34+,35-,36+/m1/s1
AuxInfo	1/0/N:29,24,25,30,31,28,27,26,32,6,12,33,15,1,2,16,3,4,11,13,14,34,5,8,19,7,17,18,35,10,9,20,36,23,22,21,37,40,39,38,41/E:(2,3)(4,5)(14,15)(17,18)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;d6;;s8;;s5w8;s6;s8;s10;;s15;s7s13;s12;s15;s7s9;s10s17s18;s14s19;s16s18s22;s20;s20;s21;s22;s23;;;;;s32;s19s29s32;s33;s30s31s35;s3d4;d9;d10;s35;s36;s1;s2;s3;s4;s6;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s35;s40;s41;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.4653,-3.0121,0;-2.6002,-2.5107,0;-.866,-1.5,0;-.8631,-2.5056,0;-3.4672,.0064,0;0,-1,0;-4.3379,-2.5135,0;-1.7354,-.9947,0;-4.3462,.5079,0;-6.9632,-.0073,0;-6.959,-1.0174,0;-2.6018,-1.5051,0;-4.3419,-1.5087,0;-6.0906,.507,0;-1.7295,-3.0058,0;-3.4687,-1.0009,0;-5.2194,0,0;-5.2152,-1.01,0;-2.369,-3.7747,0;-1.0851,-3.7705,0;-3.4687,-2.0009,0;-6.0853,-.5003,0;-5.4697,-1.977,0;-4.3245,2.6149,0;-8.675,3.6508,0;-8.7992,5.0596,0;-5.7332,2.4906,0;-6.4997,3.1328,0;-4.9667,1.8484,0;-7.2662,3.7751,0;-8.0327,4.4173,0;0,2.0104,0;.0037,-3.0043,0;-2.602,.5079,0;-7.9085,3.0086,0;-7.3905,5.1838,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4638,-3.5121,0;.433,-1.25,0;-4.8306,-2.4287,0;-4.5069,-2.9841,0;-1.4144,-.6113,0;-2.0587,-.6132,0;-4.0266,.8924,0;-4.6691,.8897,0;-7.1377,.4613,0;-7.4551,-.097,0;-7.459,-1.0195,0;-6.9568,-1.5174,0;-2.1675,-1.7528,0;-4.3439,-1.0087,0;-6.4139,.8884,0;-2.7534,-3.4549,0;-1.9845,-4.0944,0;-2.6887,-4.1591,0;-.7027,-3.4483,0;-1.4674,-4.0927,0;-.7628,-4.1528,0;-3.9687,-2.0009,0;-2.9687,-2.001,0;-3.4687,-2.5009,0;-6.3354,-.0674,0;-5.8351,-.9332,0;-6.5182,-.7505,0;-5.9532,-1.8498,0;-4.9861,-2.1043,0;-5.5969,-2.4606,0;-3.9412,2.2937,0;-4.7077,2.936,0;-4.0034,2.9981,0;-8.2917,3.3297,0;-9.0582,3.9719,0;-8.9961,3.2676,0;-9.1204,4.6763,0;-8.4781,5.4428,0;-9.1825,5.3807,0;-6.0543,2.1073,0;-5.4121,2.8738,0;-6.8208,2.7496,0;-6.1786,3.5161,0;-4.5835,1.5272,0;-6.9451,4.1583,0;-7.7371,2.5388,0;-7.5618,5.6535,0;
Duplicates	CHEMBL5189161
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189161.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189161.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189161.sdf