CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195411 (2538127)

Formula C₄₂H₆₁NO₁₅

MW 819.94

InChIKey FUGJHARZWICJFG-ZGQWZVPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 58

Number_Rings 5

Number_Bonds 123

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 16

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 1.14

logP 3.0553

PSA 230.52

MR 206.081

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -682.78661

PM7_Total_Energy_ev -10600.61865

PM7_Electronic_Energy_ev -132196.43601

PM7_Dipole_Debye 4.4351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.686

PM7_LUMO_Energy_ev 0.16

PM7_COSMO_Area_square_ang 744.83

PM7_COSMO_Volue_cubic_ang 989.64

PM7_Electron_Affinity_ev -0.16

PM7_Ionization_Energy_ev 9.686

PM7_Energy_Gap_ev 9.846

PM7_Global_Hardness_ev 4.923

PM7_Global_Softness_ev 0.20312817387771684

PM7_Chemical_Potential_ev -4.763

PM7_Electronigativity_ev 4.763

PM7_Back_Donation_Energy_ev -1.23075

PM7_Electrophilicity_ev 2.304100040625635

OPENEYE_Name [(3~{S},8~{S},9~{R},10~{R},12~{R},13~{S},14~{R},17~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-diacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (~{E})-3,4-dimethylpent-2-enoate

SMILES C1=C2CC(CCC2(C3CC(C4(C(CCC4(C3(C1)O)O)(C(=O)C)O)C)OC(=O)C=C(C)C(C)C)C)OC5C(C(C(C(O5)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C

Canonical_SMILES CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)/C=C(/C(C)C)C)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C

InChI 1/C42H61NO15/c1-21(2)22(3)17-33(49)58-32-19-31-38(9)13-12-29(18-28(38)11-14-41(31,51)42(52)16-15-40(50,23(4)44)39(32,42)10)56-37-34(43-24(5)45)36(55-27(8)48)35(54-26(7)47)30(57-37)20-53-25(6)46/h11,17,21,29-32,34-37,50-52H,12-16,18-20H2,1-10H3,(H,43,45)/f/h43H

InChI_3D 1S/C42H61NO15/c1-21(2)22(3)17-33(49)58-32-19-31-38(9)13-12-29(18-28(38)11-14-41(31,51)42(52)16-15-40(50,23(4)44)39(32,42)10)56-37-34(43-24(5)45)36(55-27(8)48)35(54-26(7)47)30(57-37)20-53-25(6)46/h11,17,21,29-32,34-37,50-52H,12-16,18-20H2,1-10H3,(H,43,45)/b22-17+/t29-,30+,31+,32+,34+,35+,36+,37+,38-,39+,40+,41-,42+/m0/s1

AuxInfo 1/1/N:39,40,31,32,33,36,35,34,37,38,1,13,14,11,15,16,3,12,17,41,42,4,6,7,10,9,8,2,20,24,18,21,5,19,23,22,25,26,28,27,29,30,43,45,46,49,48,47,44,51,52,53,57,56,55,58,50,54/E:(1,2)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;;;;;;s1;s2;;s13;;s15;;s17;;s12s13;s17;s19;s22;s23;s19;s2s14s18;s6s15;s21s27;s11s18;s16s28s29;s4;s6;s7;s8;s9;s10;s26;s28;;;s24;s4s39s40;s7s19;d5;d6;d7;d8;d9;d10;s24s25;s27;s29;s30;s5s21;s8s22;s9s23;s10s41;s20s25;s1;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s43;s51;s52;s53;/rC:-6.177,.5133,0;-5.3119,1.0147,0;-5.646,7.086,0;-4.6605,6.9168,0;-6.2854,6.3171,0;-9.9337,5.3675,0;-.8186,-1.9129,0;2.1086,-1.169,0;2.9341,1.7391,0;.9192,4.1479,0;-7.0496,1.0119,0;-4.4412,.5196,0;-3.5777,2.0254,0;-4.4471,2.5308,0;-9.675,3.5181,0;-9.6707,2.508,0;-6.1789,3.5318,0;-6.1804,2.5245,0;-.8675,.4975,0;-3.5748,1.0198,0;-7.058,4.0333,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-5.3135,2.0203,0;-8.8024,4.0324,0;-7.9312,3.5254,0;-7.0536,2.0167,0;-7.9269,2.5154,0;-4.3142,5.9786,0;-9.5963,6.3088,0;-1.1588,-2.8533,0;2.7506,-1.9356,0;3.9191,1.9118,0;1.2649,5.0863,0;-4.4449,1.5249,0;-8.797,3.0251,0;-4.79,8.325,0;-3.3818,8.4546,0;1.2132,2.441,0;-4.0211,7.6857,0;-1.4629,-1.1481,0;-7.2709,6.4863,0;-10.9177,5.1891,0;.1659,-1.7374,0;2.4515,-.2296,0;2.2921,2.5057,0;-.0663,3.9782,0;0,2.0104,0;-7.6785,5.3738,0;-7.0575,3.0167,0;-8.3723,.8231,0;-5.9391,5.3789,0;1.1236,-1.3417,0;2.5912,.7997,0;1.5589,3.3794,0;-1.852,1.3271,0;-6.1755,.0133,0;-5.8192,7.5551,0;-7.5423,1.0967,0;-7.2186,.5413,0;-4.7609,.1352,0;-4.119,.1373,0;-3.0852,1.9391,0;-3.4063,2.4951,0;-4.1261,2.9141,0;-4.7704,2.9122,0;-9.8494,3.9867,0;-10.1668,3.4284,0;-10.1707,2.5059,0;-9.6686,2.008,0;-5.6864,3.4453,0;-6.0092,4.0021,0;-6.1804,2.0245,0;-1.36,.5838,0;-3.4033,.5502,0;-7.3808,4.4151,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-4.7833,5.8055,0;-3.8451,6.1518,0;-4.1411,5.5096,0;-9.1256,6.1401,0;-10.0669,6.4776,0;-9.4275,6.7795,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;3.1339,-1.6146,0;2.3673,-2.2567,0;3.0716,-2.319,0;3.8328,2.4043,0;4.0055,1.4193,0;4.4116,1.9981,0;.7957,5.2591,0;1.4377,5.5555,0;1.734,4.9134,0;-4.1972,1.9592,0;-4.6926,1.0906,0;-4.0106,1.2771,0;-9.0472,3.458,0;-8.5468,2.5922,0;-9.2299,2.7749,0;-4.4704,8.7095,0;-5.1097,7.9406,0;-5.1745,8.6447,0;-2.9973,8.135,0;-3.7662,8.7743,0;-3.0621,8.8391,0;.744,2.6139,0;1.6824,2.2682,0;-3.6367,7.366,0;-1.9551,-1.2359,0;-7.186,5.2873,0;-7.4915,3.265,0;-8.8546,.6915,0;

Duplicates CHEMBL5195411

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195411.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195411.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195411.sdf

Formula	C₄₂H₆₁NO₁₅
MW	819.94
InChIKey	FUGJHARZWICJFG-ZGQWZVPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	58
Number_Rings	5
Number_Bonds	123
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	16
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	1.14
logP	3.0553
PSA	230.52
MR	206.081
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-682.78661
PM7_Total_Energy_ev	-10600.61865
PM7_Electronic_Energy_ev	-132196.43601
PM7_Dipole_Debye	4.4351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.686
PM7_LUMO_Energy_ev	0.16
PM7_COSMO_Area_square_ang	744.83
PM7_COSMO_Volue_cubic_ang	989.64
PM7_Electron_Affinity_ev	-0.16
PM7_Ionization_Energy_ev	9.686
PM7_Energy_Gap_ev	9.846
PM7_Global_Hardness_ev	4.923
PM7_Global_Softness_ev	0.20312817387771684
PM7_Chemical_Potential_ev	-4.763
PM7_Electronigativity_ev	4.763
PM7_Back_Donation_Energy_ev	-1.23075
PM7_Electrophilicity_ev	2.304100040625635
OPENEYE_Name	[(3~{S},8~{S},9~{R},10~{R},12~{R},13~{S},14~{R},17~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-diacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (~{E})-3,4-dimethylpent-2-enoate
SMILES	C1=C2CC(CCC2(C3CC(C4(C(CCC4(C3(C1)O)O)(C(=O)C)O)C)OC(=O)C=C(C)C(C)C)C)OC5C(C(C(C(O5)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
Canonical_SMILES	CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)/C=C(/C(C)C)C)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
InChI	1/C42H61NO15/c1-21(2)22(3)17-33(49)58-32-19-31-38(9)13-12-29(18-28(38)11-14-41(31,51)42(52)16-15-40(50,23(4)44)39(32,42)10)56-37-34(43-24(5)45)36(55-27(8)48)35(54-26(7)47)30(57-37)20-53-25(6)46/h11,17,21,29-32,34-37,50-52H,12-16,18-20H2,1-10H3,(H,43,45)/f/h43H
InChI_3D	1S/C42H61NO15/c1-21(2)22(3)17-33(49)58-32-19-31-38(9)13-12-29(18-28(38)11-14-41(31,51)42(52)16-15-40(50,23(4)44)39(32,42)10)56-37-34(43-24(5)45)36(55-27(8)48)35(54-26(7)47)30(57-37)20-53-25(6)46/h11,17,21,29-32,34-37,50-52H,12-16,18-20H2,1-10H3,(H,43,45)/b22-17+/t29-,30+,31+,32+,34+,35+,36+,37+,38-,39+,40+,41-,42+/m0/s1
AuxInfo	1/1/N:39,40,31,32,33,36,35,34,37,38,1,13,14,11,15,16,3,12,17,41,42,4,6,7,10,9,8,2,20,24,18,21,5,19,23,22,25,26,28,27,29,30,43,45,46,49,48,47,44,51,52,53,57,56,55,58,50,54/E:(1,2)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;;;;;;s1;s2;;s13;;s15;;s17;;s12s13;s17;s19;s22;s23;s19;s2s14s18;s6s15;s21s27;s11s18;s16s28s29;s4;s6;s7;s8;s9;s10;s26;s28;;;s24;s4s39s40;s7s19;d5;d6;d7;d8;d9;d10;s24s25;s27;s29;s30;s5s21;s8s22;s9s23;s10s41;s20s25;s1;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s43;s51;s52;s53;/rC:-6.177,.5133,0;-5.3119,1.0147,0;-5.646,7.086,0;-4.6605,6.9168,0;-6.2854,6.3171,0;-9.9337,5.3675,0;-.8186,-1.9129,0;2.1086,-1.169,0;2.9341,1.7391,0;.9192,4.1479,0;-7.0496,1.0119,0;-4.4412,.5196,0;-3.5777,2.0254,0;-4.4471,2.5308,0;-9.675,3.5181,0;-9.6707,2.508,0;-6.1789,3.5318,0;-6.1804,2.5245,0;-.8675,.4975,0;-3.5748,1.0198,0;-7.058,4.0333,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-5.3135,2.0203,0;-8.8024,4.0324,0;-7.9312,3.5254,0;-7.0536,2.0167,0;-7.9269,2.5154,0;-4.3142,5.9786,0;-9.5963,6.3088,0;-1.1588,-2.8533,0;2.7506,-1.9356,0;3.9191,1.9118,0;1.2649,5.0863,0;-4.4449,1.5249,0;-8.797,3.0251,0;-4.79,8.325,0;-3.3818,8.4546,0;1.2132,2.441,0;-4.0211,7.6857,0;-1.4629,-1.1481,0;-7.2709,6.4863,0;-10.9177,5.1891,0;.1659,-1.7374,0;2.4515,-.2296,0;2.2921,2.5057,0;-.0663,3.9782,0;0,2.0104,0;-7.6785,5.3738,0;-7.0575,3.0167,0;-8.3723,.8231,0;-5.9391,5.3789,0;1.1236,-1.3417,0;2.5912,.7997,0;1.5589,3.3794,0;-1.852,1.3271,0;-6.1755,.0133,0;-5.8192,7.5551,0;-7.5423,1.0967,0;-7.2186,.5413,0;-4.7609,.1352,0;-4.119,.1373,0;-3.0852,1.9391,0;-3.4063,2.4951,0;-4.1261,2.9141,0;-4.7704,2.9122,0;-9.8494,3.9867,0;-10.1668,3.4284,0;-10.1707,2.5059,0;-9.6686,2.008,0;-5.6864,3.4453,0;-6.0092,4.0021,0;-6.1804,2.0245,0;-1.36,.5838,0;-3.4033,.5502,0;-7.3808,4.4151,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-4.7833,5.8055,0;-3.8451,6.1518,0;-4.1411,5.5096,0;-9.1256,6.1401,0;-10.0669,6.4776,0;-9.4275,6.7795,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;3.1339,-1.6146,0;2.3673,-2.2567,0;3.0716,-2.319,0;3.8328,2.4043,0;4.0055,1.4193,0;4.4116,1.9981,0;.7957,5.2591,0;1.4377,5.5555,0;1.734,4.9134,0;-4.1972,1.9592,0;-4.6926,1.0906,0;-4.0106,1.2771,0;-9.0472,3.458,0;-8.5468,2.5922,0;-9.2299,2.7749,0;-4.4704,8.7095,0;-5.1097,7.9406,0;-5.1745,8.6447,0;-2.9973,8.135,0;-3.7662,8.7743,0;-3.0621,8.8391,0;.744,2.6139,0;1.6824,2.2682,0;-3.6367,7.366,0;-1.9551,-1.2359,0;-7.186,5.2873,0;-7.4915,3.265,0;-8.8546,.6915,0;
Duplicates	CHEMBL5195411
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195411.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195411.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195411.sdf