CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186986 (2528871)

Formula C₃₂H₅₁NO₃

MW 497.76

InChIKey RQQKAJWACLOJJE-UYLYIRGYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.98

logP 7.7613

PSA 69.39

MR 147.786

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.76554

PM7_Total_Energy_ev -5693.3356

PM7_Electronic_Energy_ev -66487.61235

PM7_Dipole_Debye 4.98005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.887

PM7_LUMO_Energy_ev 1.209

PM7_COSMO_Area_square_ang 471.63

PM7_COSMO_Volue_cubic_ang 658.56

PM7_Electron_Affinity_ev -1.209

PM7_Ionization_Energy_ev 8.887

PM7_Energy_Gap_ev 10.096

PM7_Global_Hardness_ev 5.048

PM7_Global_Softness_ev 0.19809825673534073

PM7_Chemical_Potential_ev -3.839

PM7_Electronigativity_ev 3.839

PM7_Back_Donation_Energy_ev -1.262

PM7_Electrophilicity_ev 1.4597782290015848

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}-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)N)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)C

InChI 1/C32H51NO3/c1-19-11-16-32(27(33)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)34)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H2,33,35)/f/h33H2

InChI_3D 1S/C32H51NO3/c1-19-11-16-32(27(33)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)34)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H2,33,35)/t19-,20+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1

AuxInfo 1/1/N:26,27,25,31,32,29,28,30,1,5,7,6,8,13,12,10,9,11,17,18,4,2,16,15,19,14,3,24,22,20,23,21,33,35,34,36/E:(4,5)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;;s7;s9;s6;s8;s2;s5;s6;s7;s14s17;s8;s2s9;s3s10s11s14;s13s15s16;s12s15s20;s16s19;s4;s17;s18;s20;s22;s23;s24;s24;s3;d3;d4;s4s19;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;/rC: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;2.6441,-2.2419,0;.912,-2.2479,0;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;3.0762,-1.9904,0;2.6458,-2.7419,0;

Duplicates CHEMBL5186986

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186986.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186986.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186986.sdf

Formula	C₃₂H₅₁NO₃
MW	497.76
InChIKey	RQQKAJWACLOJJE-UYLYIRGYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.98
logP	7.7613
PSA	69.39
MR	147.786
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.76554
PM7_Total_Energy_ev	-5693.3356
PM7_Electronic_Energy_ev	-66487.61235
PM7_Dipole_Debye	4.98005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.887
PM7_LUMO_Energy_ev	1.209
PM7_COSMO_Area_square_ang	471.63
PM7_COSMO_Volue_cubic_ang	658.56
PM7_Electron_Affinity_ev	-1.209
PM7_Ionization_Energy_ev	8.887
PM7_Energy_Gap_ev	10.096
PM7_Global_Hardness_ev	5.048
PM7_Global_Softness_ev	0.19809825673534073
PM7_Chemical_Potential_ev	-3.839
PM7_Electronigativity_ev	3.839
PM7_Back_Donation_Energy_ev	-1.262
PM7_Electrophilicity_ev	1.4597782290015848
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}-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)N)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)C
InChI	1/C32H51NO3/c1-19-11-16-32(27(33)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)34)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H2,33,35)/f/h33H2
InChI_3D	1S/C32H51NO3/c1-19-11-16-32(27(33)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)34)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H2,33,35)/t19-,20+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1
AuxInfo	1/1/N:26,27,25,31,32,29,28,30,1,5,7,6,8,13,12,10,9,11,17,18,4,2,16,15,19,14,3,24,22,20,23,21,33,35,34,36/E:(4,5)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;;s7;s9;s6;s8;s2;s5;s6;s7;s14s17;s8;s2s9;s3s10s11s14;s13s15s16;s12s15s20;s16s19;s4;s17;s18;s20;s22;s23;s24;s24;s3;d3;d4;s4s19;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;/rC: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;2.6441,-2.2419,0;.912,-2.2479,0;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;3.0762,-1.9904,0;2.6458,-2.7419,0;
Duplicates	CHEMBL5186986
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186986.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186986.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186986.sdf