CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197738 (2540632)

Formula C₃₃H₅₃NO₄

MW 527.79

InChIKey KHESCYSMOWVJNB-XWQTZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 95

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.08

logP 6.9867

PSA 86.63

MR 154.336

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.66531

PM7_Total_Energy_ev -6138.54641

PM7_Electronic_Energy_ev -73764.98411

PM7_Dipole_Debye 2.90204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev 0.728

PM7_COSMO_Area_square_ang 485.38

PM7_COSMO_Volue_cubic_ang 691.19

PM7_Electron_Affinity_ev -0.728

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 9.576

PM7_Global_Hardness_ev 4.788

PM7_Global_Softness_ev 0.20885547201336674

PM7_Chemical_Potential_ev -4.06

PM7_Electronigativity_ev 4.06

PM7_Back_Donation_Energy_ev -1.197

PM7_Electrophilicity_ev 1.721345029239766

OPENEYE_Name 3-[[(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}-carbonyl]amino]propanoic acid

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

Canonical_SMILES OC(=O)CCNC(=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/c1-20-10-16-33(28(38)34-19-13-26(36)37)18-17-31(6)22(27(33)21(20)2)8-9-24-30(5)14-12-25(35)29(3,4)23(30)11-15-32(24,31)7/h8,20-21,23-25,27,35H,9-19H2,1-7H3,(H,34,38)(H,36,37)/f/h34,36H

InChI_3D 1S/C33H53NO4/c1-20-10-16-33(28(38)34-19-13-26(36)37)18-17-31(6)22(27(33)21(20)2)8-9-24-30(5)14-12-25(35)29(3,4)23(30)11-15-32(24,31)7/h8,20-21,23-25,27,35H,9-19H2,1-7H3,(H,34,38)(H,36,37)/t20-,21+,23+,24-,25+,27+,30+,31-,32-,33+/m1/s1

AuxInfo 1/1/N:25,26,30,31,28,27,29,1,5,7,6,8,32,13,12,10,9,11,33,17,18,2,16,15,19,4,14,3,24,22,20,23,21,34,38,36,37,35/E:(3,4)(36,37)/F:25,26,30,31,28,27,29,1,5,7,6,8,32,13,12,10,9,11,33,17,18,2,16,15,19,4,14,3,24,22,20,23,21,34,38,37,36,35/E:(3,4)/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;s32;s3s33;d3;d4;s4;s19;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;s33;s33;s34;s37;s38;/rC:2.6401,2.5522,0;2.6493,1.5422,0;1.7763,-1.7449,0;2.6545,-5.2418,0;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;2.6511,-4.2419,0;2.6476,-3.2419,0;2.6441,-2.2419,0;.912,-2.2479,0;1.7903,-5.7449,0;3.5223,-5.7388,0;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;-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;2.1511,-4.2436,0;3.1511,-4.2401,0;2.1476,-3.2436,0;3.1476,-3.2401,0;3.0762,-1.9904,0;3.5241,-6.2388,0;8.0691,5.8403,0;

Duplicates CHEMBL5197738

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197738.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197738.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197738.sdf

Formula	C₃₃H₅₃NO₄
MW	527.79
InChIKey	KHESCYSMOWVJNB-XWQTZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	95
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.08
logP	6.9867
PSA	86.63
MR	154.336
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.66531
PM7_Total_Energy_ev	-6138.54641
PM7_Electronic_Energy_ev	-73764.98411
PM7_Dipole_Debye	2.90204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	0.728
PM7_COSMO_Area_square_ang	485.38
PM7_COSMO_Volue_cubic_ang	691.19
PM7_Electron_Affinity_ev	-0.728
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	9.576
PM7_Global_Hardness_ev	4.788
PM7_Global_Softness_ev	0.20885547201336674
PM7_Chemical_Potential_ev	-4.06
PM7_Electronigativity_ev	4.06
PM7_Back_Donation_Energy_ev	-1.197
PM7_Electrophilicity_ev	1.721345029239766
OPENEYE_Name	3-[[(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}-carbonyl]amino]propanoic acid
SMILES	C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)O)C)C)C)C(=O)NCCC(=O)O)C)C
Canonical_SMILES	OC(=O)CCNC(=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/c1-20-10-16-33(28(38)34-19-13-26(36)37)18-17-31(6)22(27(33)21(20)2)8-9-24-30(5)14-12-25(35)29(3,4)23(30)11-15-32(24,31)7/h8,20-21,23-25,27,35H,9-19H2,1-7H3,(H,34,38)(H,36,37)/f/h34,36H
InChI_3D	1S/C33H53NO4/c1-20-10-16-33(28(38)34-19-13-26(36)37)18-17-31(6)22(27(33)21(20)2)8-9-24-30(5)14-12-25(35)29(3,4)23(30)11-15-32(24,31)7/h8,20-21,23-25,27,35H,9-19H2,1-7H3,(H,34,38)(H,36,37)/t20-,21+,23+,24-,25+,27+,30+,31-,32-,33+/m1/s1
AuxInfo	1/1/N:25,26,30,31,28,27,29,1,5,7,6,8,32,13,12,10,9,11,33,17,18,2,16,15,19,4,14,3,24,22,20,23,21,34,38,36,37,35/E:(3,4)(36,37)/F:25,26,30,31,28,27,29,1,5,7,6,8,32,13,12,10,9,11,33,17,18,2,16,15,19,4,14,3,24,22,20,23,21,34,38,37,36,35/E:(3,4)/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;s32;s3s33;d3;d4;s4;s19;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;s33;s33;s34;s37;s38;/rC:2.6401,2.5522,0;2.6493,1.5422,0;1.7763,-1.7449,0;2.6545,-5.2418,0;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;2.6511,-4.2419,0;2.6476,-3.2419,0;2.6441,-2.2419,0;.912,-2.2479,0;1.7903,-5.7449,0;3.5223,-5.7388,0;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;-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;2.1511,-4.2436,0;3.1511,-4.2401,0;2.1476,-3.2436,0;3.1476,-3.2401,0;3.0762,-1.9904,0;3.5241,-6.2388,0;8.0691,5.8403,0;
Duplicates	CHEMBL5197738
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197738.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197738.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197738.sdf