CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187168 (2529064)

Formula C₂₈H₄₃NO₅

MW 473.65

InChIKey CIXYGFZRFBWJJV-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 4.6855

PSA 84.86

MR 135.075

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.46904

PM7_Total_Energy_ev -5683.13654

PM7_Electronic_Energy_ev -61844.18002

PM7_Dipole_Debye 6.85451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.869

PM7_LUMO_Energy_ev -0.387

PM7_COSMO_Area_square_ang 441.79

PM7_COSMO_Volue_cubic_ang 594.82

PM7_Electron_Affinity_ev 0.387

PM7_Ionization_Energy_ev 9.869

PM7_Energy_Gap_ev 9.482

PM7_Global_Hardness_ev 4.741

PM7_Global_Softness_ev 0.21092596498628982

PM7_Chemical_Potential_ev -5.128

PM7_Electronigativity_ev 5.128

PM7_Back_Donation_Energy_ev -1.18525

PM7_Electrophilicity_ev 2.773295085425016

OPENEYE_Name [(3~{R},4~{R},5~{a}~{S},5~{b}~{R},7~{a}~{S},11~{a}~{S},11~{b}~{R},13~{R},13~{a}~{S})-4-hydroxy-3-methoxy-5~{b},8,8,11~{a},13~{a}-pentamethyl-1-oxo-2,3,4,5,5~{a},6,7,7~{a},9,10,11,11~{b},12,13-tetradecahydrophenanthro[2,1-e]isoindol-13-yl] acetate

SMILES C12=C(C(CC3C1(C(CC4C3(CCC5C4(CCCC5(C)C)C)C)OC(=O)C)C)O)C(NC2=O)OC

Canonical_SMILES CO[C@H]1NC(=O)C2=C1[C@H](O)C[C@@H]1[C@]2(C)[C@H](OC(=O)C)C[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C

InChI 1/C28H43NO5/c1-15(30)34-20-14-18-26(4)11-8-10-25(2,3)17(26)9-12-27(18,5)19-13-16(31)21-22(28(19,20)6)23(32)29-24(21)33-7/h16-20,24,31H,8-14H2,1-7H3,(H,29,32)/f/h29H

InChI_3D 1S/C28H43NO5/c1-15(30)34-20-14-18-26(4)11-8-10-25(2,3)17(26)9-12-27(18,5)19-13-16(31)21-22(28(19,20)6)23(32)29-24(21)33-7/h16-20,24,31H,8-14H2,1-7H3,(H,29,32)/t16-,17+,18-,19+,20-,24-,26+,27-,28-/m1/s1

AuxInfo 1/1/N:22,26,27,24,25,23,28,5,6,9,7,8,10,11,4,12,14,16,15,17,2,1,3,13,21,19,20,18,29,31,32,30,34,33/E:(2,3)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s5;;;s2s10;s2;s6;s10;s11;s11;s1s15s17;s7s14s16;s8s15s16;s9s14;s4;s18;s19;s20;s21;s21;;s3s13;d3;d4;s12;s4s17;s13s28;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s32;/rC:;-.309,-.9511,0;1,0,0;1.7076,2.934,0;-3.0366,4.6668,0;-3.9637,1.8136,0;-2.3675,3.9236,0;-3.2946,1.0705,0;-4.0148,4.4589,0;-1.9563,-.4158,0;-1.0292,2.4373,0;-1.2872,-1.159,0;.5,-1.5388,0;-3.6547,2.7647,0;-1.6473,.5352,0;-2.0074,2.2294,0;-.3601,1.6942,0;-.6691,.7431,0;-2.6765,2.9726,0;-2.3164,1.2784,0;-4.3238,3.5078,0;2.3232,3.7221,0;.309,.9511,0;-2.9855,2.0215,0;-1.3383,1.4863,0;-5.4012,2.1288,0;-5.869,4.3294,0;1.8383,-3.0251,0;1.309,-.9511,0;1.5878,.809,0;2.0822,2.0069,0;-.9126,-2.0862,0;.7173,3.0732,0;1.1691,-2.282,0;-3.2239,5.1304,0;-2.6126,4.9317,0;-4.2715,1.4196,0;-4.4052,2.0483,0;-2.0597,4.3176,0;-1.926,3.6889,0;-3.1073,.6069,0;-3.7186,.8055,0;-4.5099,4.5285,0;-4.0322,4.9586,0;-2.2641,-.8098,0;-2.3978,-.1811,0;-1.2165,2.9009,0;-.6052,2.7023,0;-1.7112,-1.4239,0;.1654,-1.9104,0;-3.5002,3.2402,0;-1.3127,.1637,0;-1.8529,2.705,0;.0814,1.4595,0;2.7172,3.4142,0;1.9292,4.0299,0;2.6311,4.1161,0;.2051,1.4401,0;.413,.462,0;.7981,1.055,0;-2.51,1.867,0;-3.4611,2.176,0;-3.14,1.546,0;-1.4422,1.9754,0;-1.2343,.9972,0;-.8492,1.5902,0;-5.0072,1.821,0;-5.709,1.7348,0;-5.7952,2.4366,0;-5.6342,4.7709,0;-6.1037,3.8879,0;-6.3104,4.5641,0;1.4667,-3.3597,0;2.1728,-3.3967,0;2.2098,-2.6906,0;1.7845,-1.1056,0;-1.2204,-2.4802,0;

Duplicates CHEMBL5187168

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187168.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187168.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187168.sdf

Formula	C₂₈H₄₃NO₅
MW	473.65
InChIKey	CIXYGFZRFBWJJV-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	4.6855
PSA	84.86
MR	135.075
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.46904
PM7_Total_Energy_ev	-5683.13654
PM7_Electronic_Energy_ev	-61844.18002
PM7_Dipole_Debye	6.85451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.869
PM7_LUMO_Energy_ev	-0.387
PM7_COSMO_Area_square_ang	441.79
PM7_COSMO_Volue_cubic_ang	594.82
PM7_Electron_Affinity_ev	0.387
PM7_Ionization_Energy_ev	9.869
PM7_Energy_Gap_ev	9.482
PM7_Global_Hardness_ev	4.741
PM7_Global_Softness_ev	0.21092596498628982
PM7_Chemical_Potential_ev	-5.128
PM7_Electronigativity_ev	5.128
PM7_Back_Donation_Energy_ev	-1.18525
PM7_Electrophilicity_ev	2.773295085425016
OPENEYE_Name	[(3~{R},4~{R},5~{a}~{S},5~{b}~{R},7~{a}~{S},11~{a}~{S},11~{b}~{R},13~{R},13~{a}~{S})-4-hydroxy-3-methoxy-5~{b},8,8,11~{a},13~{a}-pentamethyl-1-oxo-2,3,4,5,5~{a},6,7,7~{a},9,10,11,11~{b},12,13-tetradecahydrophenanthro[2,1-e]isoindol-13-yl] acetate
SMILES	C12=C(C(CC3C1(C(CC4C3(CCC5C4(CCCC5(C)C)C)C)OC(=O)C)C)O)C(NC2=O)OC
Canonical_SMILES	CO[C@H]1NC(=O)C2=C1[C@H](O)C[C@@H]1[C@]2(C)[C@H](OC(=O)C)C[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C
InChI	1/C28H43NO5/c1-15(30)34-20-14-18-26(4)11-8-10-25(2,3)17(26)9-12-27(18,5)19-13-16(31)21-22(28(19,20)6)23(32)29-24(21)33-7/h16-20,24,31H,8-14H2,1-7H3,(H,29,32)/f/h29H
InChI_3D	1S/C28H43NO5/c1-15(30)34-20-14-18-26(4)11-8-10-25(2,3)17(26)9-12-27(18,5)19-13-16(31)21-22(28(19,20)6)23(32)29-24(21)33-7/h16-20,24,31H,8-14H2,1-7H3,(H,29,32)/t16-,17+,18-,19+,20-,24-,26+,27-,28-/m1/s1
AuxInfo	1/1/N:22,26,27,24,25,23,28,5,6,9,7,8,10,11,4,12,14,16,15,17,2,1,3,13,21,19,20,18,29,31,32,30,34,33/E:(2,3)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s5;;;s2s10;s2;s6;s10;s11;s11;s1s15s17;s7s14s16;s8s15s16;s9s14;s4;s18;s19;s20;s21;s21;;s3s13;d3;d4;s12;s4s17;s13s28;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s32;/rC:;-.309,-.9511,0;1,0,0;1.7076,2.934,0;-3.0366,4.6668,0;-3.9637,1.8136,0;-2.3675,3.9236,0;-3.2946,1.0705,0;-4.0148,4.4589,0;-1.9563,-.4158,0;-1.0292,2.4373,0;-1.2872,-1.159,0;.5,-1.5388,0;-3.6547,2.7647,0;-1.6473,.5352,0;-2.0074,2.2294,0;-.3601,1.6942,0;-.6691,.7431,0;-2.6765,2.9726,0;-2.3164,1.2784,0;-4.3238,3.5078,0;2.3232,3.7221,0;.309,.9511,0;-2.9855,2.0215,0;-1.3383,1.4863,0;-5.4012,2.1288,0;-5.869,4.3294,0;1.8383,-3.0251,0;1.309,-.9511,0;1.5878,.809,0;2.0822,2.0069,0;-.9126,-2.0862,0;.7173,3.0732,0;1.1691,-2.282,0;-3.2239,5.1304,0;-2.6126,4.9317,0;-4.2715,1.4196,0;-4.4052,2.0483,0;-2.0597,4.3176,0;-1.926,3.6889,0;-3.1073,.6069,0;-3.7186,.8055,0;-4.5099,4.5285,0;-4.0322,4.9586,0;-2.2641,-.8098,0;-2.3978,-.1811,0;-1.2165,2.9009,0;-.6052,2.7023,0;-1.7112,-1.4239,0;.1654,-1.9104,0;-3.5002,3.2402,0;-1.3127,.1637,0;-1.8529,2.705,0;.0814,1.4595,0;2.7172,3.4142,0;1.9292,4.0299,0;2.6311,4.1161,0;.2051,1.4401,0;.413,.462,0;.7981,1.055,0;-2.51,1.867,0;-3.4611,2.176,0;-3.14,1.546,0;-1.4422,1.9754,0;-1.2343,.9972,0;-.8492,1.5902,0;-5.0072,1.821,0;-5.709,1.7348,0;-5.7952,2.4366,0;-5.6342,4.7709,0;-6.1037,3.8879,0;-6.3104,4.5641,0;1.4667,-3.3597,0;2.1728,-3.3967,0;2.2098,-2.6906,0;1.7845,-1.1056,0;-1.2204,-2.4802,0;
Duplicates	CHEMBL5187168
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187168.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187168.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187168.sdf