CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198574 (2541501)

Formula C₄₀H₅₉NO₃

MW 601.91

InChIKey KQGOZXUHXQPLQL-KTSXDLBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 108

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 9.74

logP 9.844

PSA 55.4

MR 181.982

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.54835

PM7_Total_Energy_ev -6783.729

PM7_Electronic_Energy_ev -86150.54979

PM7_Dipole_Debye 4.92388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev -0.057

PM7_COSMO_Area_square_ang 574.86

PM7_COSMO_Volue_cubic_ang 799.55

PM7_Electron_Affinity_ev 0.057

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 8.794

PM7_Global_Hardness_ev 4.397

PM7_Global_Softness_ev 0.22742779167614283

PM7_Chemical_Potential_ev -4.454

PM7_Electronigativity_ev 4.454

PM7_Back_Donation_Energy_ev -1.09925

PM7_Electrophilicity_ev 2.255869456447578

OPENEYE_Name [(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},11~{R},12~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-4,4,6~{a},6~{b},11,12,14~{b}-heptamethyl-8~{a}-[[(1~{S})-1-phenylethyl]carbamoyl]-2,3,4~{a},5,6,7,8,9,10,11,12,12~{a},14,14~{a}-tetradecahydro-1~{H}-picen-3-yl] acetate

SMILES c1ccc(cc1)C(C)NC(=O)C23CCC(C(C2C4=CCC5C6(CCC(C(C6CCC5(C4(CC3)C)C)(C)C)OC(=O)C)C)C)C

Canonical_SMILES CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)N[C@H](c1ccccc1)C)C)C

InChI 1/C40H59NO3/c1-25-17-22-40(35(43)41-27(3)29-13-11-10-12-14-29)24-23-38(8)30(34(40)26(25)2)15-16-32-37(7)20-19-33(44-28(4)42)36(5,6)31(37)18-21-39(32,38)9/h10-15,25-27,31-34H,16-24H2,1-9H3,(H,41,43)/f/h41H

InChI_3D 1S/C40H59NO3/c1-25-17-22-40(35(43)41-27(3)29-13-11-10-12-14-29)24-23-38(8)30(34(40)26(25)2)15-16-32-37(7)20-19-33(44-28(4)42)36(5,6)31(37)18-21-39(32,38)9/h10-15,25-27,31-34H,16-24H2,1-9H3,(H,41,43)/t25-,26+,27+,31+,32-,33+,34+,37+,38-,39-,40+/m1/s1

AuxInfo 1/1/N:32,33,39,31,37,38,35,34,36,1,2,3,4,5,7,11,13,12,14,19,18,16,15,17,23,24,40,10,6,8,22,21,25,20,9,30,28,26,29,27,41,43,42,44/E:(5,6)(11,12)(13,14)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s7;;;;;s13;s15;s12;s14;s8;s11;s12;s13;s20s23;s14;s8s15;s9s16s17s20;s19s21s22;s18s21s26;s22s25;s10;s23;s24;s26;s28;s29;s30;s30;;s6s39;s9s40;d9;d10;s10s25;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;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;s41;/rC:.9287,-7.0083,0;.0594,-6.5138,0;1.7944,-6.5078,0;.0559,-5.5086,0;1.7909,-5.5026,0;.9216,-4.9979,0;2.6401,2.5522,0;2.6493,1.5422,0;1.7763,-1.7449,0;8.5605,5.9328,0;3.5105,3.0678,0;6.1565,1.5628,0;;6.1179,4.5898,0;3.5418,.0098,0;.8855,-.5114,0;2.6562,-.5039,0;5.281,1.0517,0;5.2574,4.0777,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;.0015,1.0247,0;.8832,1.536,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;7.0072,3.0915,0;8.8916,6.8763,0;-1.722,.7214,0;1.5234,2.3042,0;3.524,2.0396,0;6.1298,3.586,0;5.2662,2.057,0;8.7278,3.411,0;7.3578,2.155,0;-.0845,-3.2514,0;.9155,-3.2479,0;.912,-2.2479,0;2.6441,-2.2419,0;9.212,5.1742,0;7.5777,5.7478,0;.9304,-7.5083,0;-.3724,-6.7659,0;2.2279,-6.7569,0;-.3787,-5.2614,0;2.2238,-5.2523,0;2.2046,2.7978,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;-.1713,-.4697,0;-.4923,.0873,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;1.2081,-.8934,0;.5647,-.8949,0;2.9784,-.8863,0;2.3356,-.8876,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;-.1699,1.4944,0;.5608,1.9182,0;7.4915,4.0147,0;8.4198,7.0419,0;9.3634,6.7107,0;9.0572,7.3481,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2145,.6347,0;1.9075,1.9841,0;1.1393,2.6243,0;1.8435,2.6883,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;5.8757,4.0166,0;6.3839,3.1554,0;6.5604,3.8401,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;7.826,2.3303,0;6.8895,1.9797,0;7.5331,1.6867,0;-.0862,-2.7514,0;-.0827,-3.7514,0;-.5845,-3.2531,0;1.4155,-3.2462,0;.4782,-1.9994,0;

Duplicates CHEMBL5198574

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198574.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198574.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198574.sdf

Formula	C₄₀H₅₉NO₃
MW	601.91
InChIKey	KQGOZXUHXQPLQL-KTSXDLBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	108
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	9.74
logP	9.844
PSA	55.4
MR	181.982
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.54835
PM7_Total_Energy_ev	-6783.729
PM7_Electronic_Energy_ev	-86150.54979
PM7_Dipole_Debye	4.92388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	-0.057
PM7_COSMO_Area_square_ang	574.86
PM7_COSMO_Volue_cubic_ang	799.55
PM7_Electron_Affinity_ev	0.057
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	8.794
PM7_Global_Hardness_ev	4.397
PM7_Global_Softness_ev	0.22742779167614283
PM7_Chemical_Potential_ev	-4.454
PM7_Electronigativity_ev	4.454
PM7_Back_Donation_Energy_ev	-1.09925
PM7_Electrophilicity_ev	2.255869456447578
OPENEYE_Name	[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},11~{R},12~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-4,4,6~{a},6~{b},11,12,14~{b}-heptamethyl-8~{a}-[[(1~{S})-1-phenylethyl]carbamoyl]-2,3,4~{a},5,6,7,8,9,10,11,12,12~{a},14,14~{a}-tetradecahydro-1~{H}-picen-3-yl] acetate
SMILES	c1ccc(cc1)C(C)NC(=O)C23CCC(C(C2C4=CCC5C6(CCC(C(C6CCC5(C4(CC3)C)C)(C)C)OC(=O)C)C)C)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)N[C@H](c1ccccc1)C)C)C
InChI	1/C40H59NO3/c1-25-17-22-40(35(43)41-27(3)29-13-11-10-12-14-29)24-23-38(8)30(34(40)26(25)2)15-16-32-37(7)20-19-33(44-28(4)42)36(5,6)31(37)18-21-39(32,38)9/h10-15,25-27,31-34H,16-24H2,1-9H3,(H,41,43)/f/h41H
InChI_3D	1S/C40H59NO3/c1-25-17-22-40(35(43)41-27(3)29-13-11-10-12-14-29)24-23-38(8)30(34(40)26(25)2)15-16-32-37(7)20-19-33(44-28(4)42)36(5,6)31(37)18-21-39(32,38)9/h10-15,25-27,31-34H,16-24H2,1-9H3,(H,41,43)/t25-,26+,27+,31+,32-,33+,34+,37+,38-,39-,40+/m1/s1
AuxInfo	1/1/N:32,33,39,31,37,38,35,34,36,1,2,3,4,5,7,11,13,12,14,19,18,16,15,17,23,24,40,10,6,8,22,21,25,20,9,30,28,26,29,27,41,43,42,44/E:(5,6)(11,12)(13,14)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s7;;;;;s13;s15;s12;s14;s8;s11;s12;s13;s20s23;s14;s8s15;s9s16s17s20;s19s21s22;s18s21s26;s22s25;s10;s23;s24;s26;s28;s29;s30;s30;;s6s39;s9s40;d9;d10;s10s25;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;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;s41;/rC:.9287,-7.0083,0;.0594,-6.5138,0;1.7944,-6.5078,0;.0559,-5.5086,0;1.7909,-5.5026,0;.9216,-4.9979,0;2.6401,2.5522,0;2.6493,1.5422,0;1.7763,-1.7449,0;8.5605,5.9328,0;3.5105,3.0678,0;6.1565,1.5628,0;;6.1179,4.5898,0;3.5418,.0098,0;.8855,-.5114,0;2.6562,-.5039,0;5.281,1.0517,0;5.2574,4.0777,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;.0015,1.0247,0;.8832,1.536,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;7.0072,3.0915,0;8.8916,6.8763,0;-1.722,.7214,0;1.5234,2.3042,0;3.524,2.0396,0;6.1298,3.586,0;5.2662,2.057,0;8.7278,3.411,0;7.3578,2.155,0;-.0845,-3.2514,0;.9155,-3.2479,0;.912,-2.2479,0;2.6441,-2.2419,0;9.212,5.1742,0;7.5777,5.7478,0;.9304,-7.5083,0;-.3724,-6.7659,0;2.2279,-6.7569,0;-.3787,-5.2614,0;2.2238,-5.2523,0;2.2046,2.7978,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;-.1713,-.4697,0;-.4923,.0873,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;1.2081,-.8934,0;.5647,-.8949,0;2.9784,-.8863,0;2.3356,-.8876,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;-.1699,1.4944,0;.5608,1.9182,0;7.4915,4.0147,0;8.4198,7.0419,0;9.3634,6.7107,0;9.0572,7.3481,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2145,.6347,0;1.9075,1.9841,0;1.1393,2.6243,0;1.8435,2.6883,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;5.8757,4.0166,0;6.3839,3.1554,0;6.5604,3.8401,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;7.826,2.3303,0;6.8895,1.9797,0;7.5331,1.6867,0;-.0862,-2.7514,0;-.0827,-3.7514,0;-.5845,-3.2531,0;1.4155,-3.2462,0;.4782,-1.9994,0;
Duplicates	CHEMBL5198574
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198574.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198574.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198574.sdf