CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188952 (2530967)

Formula C₃₃H₅₃NO₄

MW 527.79

InChIKey KEHGNCSTRWWSLI-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 95

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.39

logP 6.685

PSA 75.63

MR 153.85

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.27624

PM7_Total_Energy_ev -6137.86467

PM7_Electronic_Energy_ev -72651.02817

PM7_Dipole_Debye 0.93928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.968

PM7_LUMO_Energy_ev 1.112

PM7_COSMO_Area_square_ang 504.73

PM7_COSMO_Volue_cubic_ang 693.89

PM7_Electron_Affinity_ev -1.112

PM7_Ionization_Energy_ev 8.968

PM7_Energy_Gap_ev 10.08

PM7_Global_Hardness_ev 5.04

PM7_Global_Softness_ev 0.1984126984126984

PM7_Chemical_Potential_ev -3.928

PM7_Electronigativity_ev 3.928

PM7_Back_Donation_Energy_ev -1.26

PM7_Electrophilicity_ev 1.530673015873016

OPENEYE_Name [2-(methylamino)-2-oxo-ethyl] (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-hydroxy-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}-carboxylate

SMILES C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)O)C)C)C)C(=O)OCC(=O)NC)C)C

Canonical_SMILES CNC(=O)COC(=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)O)C)C

InChI 1/C33H53NO4/c1-20-11-16-33(28(37)38-19-26(36)34-8)18-17-31(6)22(27(33)21(20)2)9-10-24-30(5)14-13-25(35)29(3,4)23(30)12-15-32(24,31)7/h9,20-21,23-25,27,35H,10-19H2,1-8H3,(H,34,36)/f/h34H

InChI_3D 1S/C33H53NO4/c1-20-11-16-33(28(37)38-19-26(36)34-8)18-17-31(6)22(27(33)21(20)2)9-10-24-30(5)14-13-25(35)29(3,4)23(30)12-15-32(24,31)7/h9,20-21,23-25,27,35H,10-19H2,1-8H3,(H,34,36)/t20-,21+,23+,24-,25+,27+,30+,31-,32-,33+/m1/s1

AuxInfo 1/1/N:25,26,30,31,28,27,29,32,1,5,7,6,8,13,12,10,9,11,33,17,18,2,16,15,19,4,14,3,24,22,20,23,21,34,37,36,35,38/E:(3,4)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;;s7;s9;s6;s8;s2;s5;s6;s7;s14s17;s8;s2s9;s3s10s11s14;s13s15s16;s12s15s20;s16s19;s17;s18;s20;s22;s23;s24;s24;;s4;s4s32;d3;d4;s19;s3s33;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;s34;s37;/rC:2.6401,2.5522,0;2.6493,1.5422,0;1.7763,-1.7449,0;2.6511,-4.2419,0;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;-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;1.7903,-5.7449,0;2.6476,-3.2419,0;1.7868,-4.7449,0;.912,-2.2479,0;3.5188,-4.7388,0;7.5777,5.7478,0;2.6441,-2.2419,0;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;-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;1.2903,-5.7466,0;2.2903,-5.7431,0;1.792,-6.2449,0;2.1476,-3.2436,0;3.1476,-3.2401,0;1.3529,-4.4964,0;8.0691,5.8403,0;

Duplicates CHEMBL5188952

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188952.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188952.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188952.sdf

Formula	C₃₃H₅₃NO₄
MW	527.79
InChIKey	KEHGNCSTRWWSLI-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	95
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.39
logP	6.685
PSA	75.63
MR	153.85
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.27624
PM7_Total_Energy_ev	-6137.86467
PM7_Electronic_Energy_ev	-72651.02817
PM7_Dipole_Debye	0.93928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.968
PM7_LUMO_Energy_ev	1.112
PM7_COSMO_Area_square_ang	504.73
PM7_COSMO_Volue_cubic_ang	693.89
PM7_Electron_Affinity_ev	-1.112
PM7_Ionization_Energy_ev	8.968
PM7_Energy_Gap_ev	10.08
PM7_Global_Hardness_ev	5.04
PM7_Global_Softness_ev	0.1984126984126984
PM7_Chemical_Potential_ev	-3.928
PM7_Electronigativity_ev	3.928
PM7_Back_Donation_Energy_ev	-1.26
PM7_Electrophilicity_ev	1.530673015873016
OPENEYE_Name	[2-(methylamino)-2-oxo-ethyl] (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-hydroxy-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}-carboxylate
SMILES	C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)O)C)C)C)C(=O)OCC(=O)NC)C)C
Canonical_SMILES	CNC(=O)COC(=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)O)C)C
InChI	1/C33H53NO4/c1-20-11-16-33(28(37)38-19-26(36)34-8)18-17-31(6)22(27(33)21(20)2)9-10-24-30(5)14-13-25(35)29(3,4)23(30)12-15-32(24,31)7/h9,20-21,23-25,27,35H,10-19H2,1-8H3,(H,34,36)/f/h34H
InChI_3D	1S/C33H53NO4/c1-20-11-16-33(28(37)38-19-26(36)34-8)18-17-31(6)22(27(33)21(20)2)9-10-24-30(5)14-13-25(35)29(3,4)23(30)12-15-32(24,31)7/h9,20-21,23-25,27,35H,10-19H2,1-8H3,(H,34,36)/t20-,21+,23+,24-,25+,27+,30+,31-,32-,33+/m1/s1
AuxInfo	1/1/N:25,26,30,31,28,27,29,32,1,5,7,6,8,13,12,10,9,11,33,17,18,2,16,15,19,4,14,3,24,22,20,23,21,34,37,36,35,38/E:(3,4)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;;s7;s9;s6;s8;s2;s5;s6;s7;s14s17;s8;s2s9;s3s10s11s14;s13s15s16;s12s15s20;s16s19;s17;s18;s20;s22;s23;s24;s24;;s4;s4s32;d3;d4;s19;s3s33;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;s34;s37;/rC:2.6401,2.5522,0;2.6493,1.5422,0;1.7763,-1.7449,0;2.6511,-4.2419,0;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;-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;1.7903,-5.7449,0;2.6476,-3.2419,0;1.7868,-4.7449,0;.912,-2.2479,0;3.5188,-4.7388,0;7.5777,5.7478,0;2.6441,-2.2419,0;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;-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;1.2903,-5.7466,0;2.2903,-5.7431,0;1.792,-6.2449,0;2.1476,-3.2436,0;3.1476,-3.2401,0;1.3529,-4.4964,0;8.0691,5.8403,0;
Duplicates	CHEMBL5188952
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188952.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188952.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188952.sdf