CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191071 (2533350)

Formula C₃₄H₅₄N₂O₄

MW 554.81

InChIKey HLTRYXXDSVRNHL-USGHKJPWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 98

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.1

logP 7.2684

PSA 98.49

MR 160.402

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.88936

PM7_Total_Energy_ev -6461.44431

PM7_Electronic_Energy_ev -78353.85625

PM7_Dipole_Debye 3.77832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev 0.984

PM7_COSMO_Area_square_ang 514.01

PM7_COSMO_Volue_cubic_ang 723.56

PM7_Electron_Affinity_ev -0.984

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 10.038

PM7_Global_Hardness_ev 5.019

PM7_Global_Softness_ev 0.19924287706714486

PM7_Chemical_Potential_ev -4.035

PM7_Electronigativity_ev 4.035

PM7_Back_Donation_Energy_ev -1.25475

PM7_Electrophilicity_ev 1.6219590555887626

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})-8~{a}-[(2-amino-2-oxo-ethyl)carbamoyl]-4,4,6~{a},6~{b},11,12,14~{b}-heptamethyl-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 C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC(=O)C)C)C)C)C(=O)NCC(=O)N)C)C

Canonical_SMILES NC(=O)CNC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)C)C)C

InChI 1/C34H54N2O4/c1-20-11-16-34(29(39)36-19-27(35)38)18-17-32(7)23(28(34)21(20)2)9-10-25-31(6)14-13-26(40-22(3)37)30(4,5)24(31)12-15-33(25,32)8/h9,20-21,24-26,28H,10-19H2,1-8H3,(H2,35,38)(H,36,39)/f/h36H,35H2

InChI_3D 1S/C34H54N2O4/c1-20-11-16-34(29(39)36-19-27(35)38)18-17-32(7)23(28(34)21(20)2)9-10-25-31(6)14-13-26(40-22(3)37)30(4,5)24(31)12-15-33(25,32)8/h9,20-21,24-26,28H,10-19H2,1-8H3,(H2,35,38)(H,36,39)/t20-,21+,24+,25-,26+,28+,31+,32-,33-,34+/m1/s1

AuxInfo 1/1/N:27,28,26,32,33,30,29,31,1,6,8,7,9,14,13,11,10,12,34,18,19,5,2,17,16,20,4,15,3,25,23,21,24,22,35,36,39,38,37,40/E:(4,5)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;;;;s8;s10;s7;s9;s2;s6;s7;s8;s15s18;s9;s2s10;s3s11s12s15;s14s16s17;s13s16s21;s17s20;s5;s18;s19;s21;s23;s24;s25;s25;s4;s4;s3s34;d3;d4;d5;s5s20;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;/rC:2.6401,2.5522,0;2.6493,1.5422,0;1.7763,-1.7449,0;.919,-4.2479,0;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;.9155,-3.2479,0;.0547,-4.7509,0;.912,-2.2479,0;2.6441,-2.2419,0;1.7868,-4.7449,0;9.212,5.1742,0;7.5777,5.7478,0;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;1.4155,-3.2462,0;.4155,-3.2496,0;-.3791,-4.5024,0;.0565,-5.2509,0;.4782,-1.9994,0;

Duplicates CHEMBL5191071

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191071.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191071.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191071.sdf

Formula	C₃₄H₅₄N₂O₄
MW	554.81
InChIKey	HLTRYXXDSVRNHL-USGHKJPWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	98
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.1
logP	7.2684
PSA	98.49
MR	160.402
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.88936
PM7_Total_Energy_ev	-6461.44431
PM7_Electronic_Energy_ev	-78353.85625
PM7_Dipole_Debye	3.77832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	0.984
PM7_COSMO_Area_square_ang	514.01
PM7_COSMO_Volue_cubic_ang	723.56
PM7_Electron_Affinity_ev	-0.984
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	10.038
PM7_Global_Hardness_ev	5.019
PM7_Global_Softness_ev	0.19924287706714486
PM7_Chemical_Potential_ev	-4.035
PM7_Electronigativity_ev	4.035
PM7_Back_Donation_Energy_ev	-1.25475
PM7_Electrophilicity_ev	1.6219590555887626
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})-8~{a}-[(2-amino-2-oxo-ethyl)carbamoyl]-4,4,6~{a},6~{b},11,12,14~{b}-heptamethyl-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	C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC(=O)C)C)C)C)C(=O)NCC(=O)N)C)C
Canonical_SMILES	NC(=O)CNC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)C)C)C
InChI	1/C34H54N2O4/c1-20-11-16-34(29(39)36-19-27(35)38)18-17-32(7)23(28(34)21(20)2)9-10-25-31(6)14-13-26(40-22(3)37)30(4,5)24(31)12-15-33(25,32)8/h9,20-21,24-26,28H,10-19H2,1-8H3,(H2,35,38)(H,36,39)/f/h36H,35H2
InChI_3D	1S/C34H54N2O4/c1-20-11-16-34(29(39)36-19-27(35)38)18-17-32(7)23(28(34)21(20)2)9-10-25-31(6)14-13-26(40-22(3)37)30(4,5)24(31)12-15-33(25,32)8/h9,20-21,24-26,28H,10-19H2,1-8H3,(H2,35,38)(H,36,39)/t20-,21+,24+,25-,26+,28+,31+,32-,33-,34+/m1/s1
AuxInfo	1/1/N:27,28,26,32,33,30,29,31,1,6,8,7,9,14,13,11,10,12,34,18,19,5,2,17,16,20,4,15,3,25,23,21,24,22,35,36,39,38,37,40/E:(4,5)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;;;;s8;s10;s7;s9;s2;s6;s7;s8;s15s18;s9;s2s10;s3s11s12s15;s14s16s17;s13s16s21;s17s20;s5;s18;s19;s21;s23;s24;s25;s25;s4;s4;s3s34;d3;d4;d5;s5s20;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;/rC:2.6401,2.5522,0;2.6493,1.5422,0;1.7763,-1.7449,0;.919,-4.2479,0;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;.9155,-3.2479,0;.0547,-4.7509,0;.912,-2.2479,0;2.6441,-2.2419,0;1.7868,-4.7449,0;9.212,5.1742,0;7.5777,5.7478,0;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;1.4155,-3.2462,0;.4155,-3.2496,0;-.3791,-4.5024,0;.0565,-5.2509,0;.4782,-1.9994,0;
Duplicates	CHEMBL5191071
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191071.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191071.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191071.sdf