CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186699 (2528572)

Formula C₃₆H₅₇NO₅

MW 583.85

InChIKey VGDVUJIGCFLCBT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 103

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.31

logP 7.2071

PSA 72.91

MR 168.488

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.01018

PM7_Total_Energy_ev -6855.61119

PM7_Electronic_Energy_ev -84494.32745

PM7_Dipole_Debye 6.49481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev 1.053

PM7_COSMO_Area_square_ang 545.68

PM7_COSMO_Volue_cubic_ang 766.66

PM7_Electron_Affinity_ev -1.053

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 9.887

PM7_Global_Hardness_ev 4.9435

PM7_Global_Softness_ev 0.20228582987761706

PM7_Chemical_Potential_ev -3.8905

PM7_Electronigativity_ev 3.8905

PM7_Back_Donation_Energy_ev -1.235875

PM7_Electrophilicity_ev 1.5308981743703853

OPENEYE_Name methyl 2-[[(1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-acetoxy-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carbonyl]-methyl-amino]acetate

SMILES C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC(=O)C)C)C)C)C(=O)N(C)CC(=O)OC)C)C

Canonical_SMILES COC(=O)CN(C(=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)C

InChI 1/C36H57NO5/c1-22-13-18-36(31(40)37(9)21-29(39)41-10)20-19-34(7)25(30(36)23(22)2)11-12-27-33(6)16-15-28(42-24(3)38)32(4,5)26(33)14-17-35(27,34)8/h11,22-23,26-28,30H,12-21H2,1-10H3

InChI_3D 1S/C36H57NO5/c1-22-13-18-36(31(40)37(9)21-29(39)41-10)20-19-34(7)25(30(36)23(22)2)11-12-27-33(6)16-15-28(42-24(3)38)32(4,5)26(33)14-17-35(27,34)8/h11,22-23,26-28,30H,12-21H2,1-10H3/t22-,23+,26+,27-,28+,30+,33+,34-,35-,36+/m1/s1

AuxInfo 1/0/N:27,28,26,32,33,30,29,31,34,35,1,6,8,7,9,14,13,11,10,12,36,18,19,4,2,17,16,20,5,15,3,25,23,21,24,22,37,39,40,38,42,41/E:(4,5)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;;;;s8;s10;s7;s9;s2;s6;s7;s8;s15s18;s9;s2s10;s3s11s12s15;s14s16s17;s13s16s21;s17s20;s4;s18;s19;s21;s23;s24;s25;s25;;;s5;s3s34s36;d3;d4;d5;s4s20;s5s35;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;s34;s35;s35;s35;s36;s36;/rC:2.6401,2.5522,0;2.6493,1.5422,0;.2589,-.8772,0;8.5605,5.9328,0;2.0006,-2.8688,0;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;-.5999,-2.3814,0;2.8739,-4.3646,0;1.1322,-2.373,0;.2637,-1.8772,0;-.6095,-.3814,0;9.212,5.1742,0;2.8642,-2.3646,0;7.5777,5.7478,0;2.0054,-3.8688,0;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;-.3478,-2.8132,0;-.852,-1.9496,0;-1.0317,-2.6335,0;2.626,-4.7988,0;3.1218,-3.9304,0;3.3081,-4.6125,0;.8843,-2.8072,0;1.3801,-1.9388,0;

Duplicates CHEMBL5186699

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186699.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186699.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186699.sdf

Formula	C₃₆H₅₇NO₅
MW	583.85
InChIKey	VGDVUJIGCFLCBT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	103
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.31
logP	7.2071
PSA	72.91
MR	168.488
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.01018
PM7_Total_Energy_ev	-6855.61119
PM7_Electronic_Energy_ev	-84494.32745
PM7_Dipole_Debye	6.49481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	1.053
PM7_COSMO_Area_square_ang	545.68
PM7_COSMO_Volue_cubic_ang	766.66
PM7_Electron_Affinity_ev	-1.053
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	9.887
PM7_Global_Hardness_ev	4.9435
PM7_Global_Softness_ev	0.20228582987761706
PM7_Chemical_Potential_ev	-3.8905
PM7_Electronigativity_ev	3.8905
PM7_Back_Donation_Energy_ev	-1.235875
PM7_Electrophilicity_ev	1.5308981743703853
OPENEYE_Name	methyl 2-[[(1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-acetoxy-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carbonyl]-methyl-amino]acetate
SMILES	C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC(=O)C)C)C)C)C(=O)N(C)CC(=O)OC)C)C
Canonical_SMILES	COC(=O)CN(C(=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)C
InChI	1/C36H57NO5/c1-22-13-18-36(31(40)37(9)21-29(39)41-10)20-19-34(7)25(30(36)23(22)2)11-12-27-33(6)16-15-28(42-24(3)38)32(4,5)26(33)14-17-35(27,34)8/h11,22-23,26-28,30H,12-21H2,1-10H3
InChI_3D	1S/C36H57NO5/c1-22-13-18-36(31(40)37(9)21-29(39)41-10)20-19-34(7)25(30(36)23(22)2)11-12-27-33(6)16-15-28(42-24(3)38)32(4,5)26(33)14-17-35(27,34)8/h11,22-23,26-28,30H,12-21H2,1-10H3/t22-,23+,26+,27-,28+,30+,33+,34-,35-,36+/m1/s1
AuxInfo	1/0/N:27,28,26,32,33,30,29,31,34,35,1,6,8,7,9,14,13,11,10,12,36,18,19,4,2,17,16,20,5,15,3,25,23,21,24,22,37,39,40,38,42,41/E:(4,5)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;;;;s8;s10;s7;s9;s2;s6;s7;s8;s15s18;s9;s2s10;s3s11s12s15;s14s16s17;s13s16s21;s17s20;s4;s18;s19;s21;s23;s24;s25;s25;;;s5;s3s34s36;d3;d4;d5;s4s20;s5s35;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;s34;s35;s35;s35;s36;s36;/rC:2.6401,2.5522,0;2.6493,1.5422,0;.2589,-.8772,0;8.5605,5.9328,0;2.0006,-2.8688,0;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;-.5999,-2.3814,0;2.8739,-4.3646,0;1.1322,-2.373,0;.2637,-1.8772,0;-.6095,-.3814,0;9.212,5.1742,0;2.8642,-2.3646,0;7.5777,5.7478,0;2.0054,-3.8688,0;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;-.3478,-2.8132,0;-.852,-1.9496,0;-1.0317,-2.6335,0;2.626,-4.7988,0;3.1218,-3.9304,0;3.3081,-4.6125,0;.8843,-2.8072,0;1.3801,-1.9388,0;
Duplicates	CHEMBL5186699
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186699.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186699.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186699.sdf