CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194158 (2536736)

Formula C₃₄H₄₁NO₄

MW 527.7

InChIKey QYQFJGAOXTWUDM-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.78

logP 6.3608

PSA 86.63

MR 157.008

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.63875

PM7_Total_Energy_ev -6096.61984

PM7_Electronic_Energy_ev -64474.69459

PM7_Dipole_Debye 6.47416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.975

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 519.79

PM7_COSMO_Volue_cubic_ang 665.69

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 8.975

PM7_Energy_Gap_ev 8.061

PM7_Global_Hardness_ev 4.0305

PM7_Global_Softness_ev 0.24810817516437167

PM7_Chemical_Potential_ev -4.9445

PM7_Electronigativity_ev 4.9445

PM7_Back_Donation_Energy_ev -1.007625

PM7_Electrophilicity_ev 3.0328842885498077

OPENEYE_Name 4-[(~{E})-[(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},14~{R})-3,6-dihydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyl-10-tricyclo[5.4.3.0^{1,8}]tetradecanylidene]methyl]-~{N}-phenyl-benzamide

SMILES c1ccc(cc1)NC(=O)c2ccc(cc2)C=C3C(=O)C4C5(C3)CCC(C4(C(CC(C(C5C)O)(C=C)C)O)C)C

Canonical_SMILES C=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)/C(=C/c1ccc(cc1)C(=O)Nc1ccccc1)/C3

InChI 1/C34H41NO4/c1-6-32(4)20-27(36)33(5)21(2)16-17-34(22(3)30(32)38)19-25(28(37)29(33)34)18-23-12-14-24(15-13-23)31(39)35-26-10-8-7-9-11-26/h6-15,18,21-22,27,29-30,36,38H,1,16-17,19-20H2,2-5H3,(H,35,39)/f/h35H

InChI_3D 1S/C34H41NO4/c1-6-32(4)20-27(36)33(5)21(2)16-17-34(22(3)30(32)38)19-25(28(37)29(33)34)18-23-12-14-24(15-13-23)31(39)35-26-10-8-7-9-11-26/h6-15,18,21-22,27,29-30,36,38H,1,16-17,19-20H2,2-5H3,(H,35,39)/b25-18+/t21-,22+,27-,29+,30+,32-,33+,34+/m1/s1

AuxInfo 1/1/N:15,31,32,33,34,17,1,2,3,8,9,4,5,6,7,20,21,16,19,22,24,25,10,11,13,12,26,14,23,27,18,28,30,29,35,38,36,39,37/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s13;;s10w13;d15;s11;s13;;s20;;s14;s20;;s22;s25;s17s22s27;s19s21s23s25;s23s24s26;s24;s25;s28;s30;s12s18;d14;d18;s26;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s38;s39;/rC:5.7736,10.0063,0;4.9032,9.5139,0;6.6382,9.5038,0;5.7402,3.9831,0;4.0052,3.9932,0;5.746,4.9883,0;4.011,4.9983,0;4.8974,8.5087,0;6.6324,8.4986,0;4.8698,3.4907,0;4.8815,5.501,0;5.7619,7.996,0;3.9908,1.2457,0;3.8746,.199,0;-2.3342,-.6034,0;4.8597,1.7407,0;-1.4239,-1.0174,0;4.8872,6.501,0;3.0313,1.6795,0;.7822,-.0138,0;1.3162,.8993,0;.3693,-.9906,0;2.8433,-.0138,0;1.3055,-.9269,0;1.4261,1.3451,0;1.3351,-1.4301,0;.4374,.9708,0;;2.3221,.9012,0;2.3094,-.9269,0;1.6076,-2.6506,0;.4214,2.7779,0;-.7732,.6341,0;3.514,-2.1963,0;5.7562,6.996,0;4.6138,-.4745,0;4.0241,7.006,0;.2769,-2.8239,0;-1.2898,1.2523,0;5.7765,10.5063,0;4.472,9.767,0;7.0723,9.7519,0;6.1714,3.73,0;3.5711,3.745,0;6.1812,5.2345,0;3.5787,5.2496,0;4.4622,8.2625,0;7.0647,8.2474,0;-2.741,-.8941,0;-2.3825,-.1057,0;5.2913,1.4882,0;-1.3756,-1.515,0;2.6285,1.9758,0;3.2838,2.1111,0;.3979,-.3337,0;.4007,.3094,0;.8469,1.0718,0;1.4033,1.3917,0;.2868,-1.4837,0;-.1284,-1.0383,0;2.3433,-.011,0;.8353,-1.0969,0;1.7519,1.7244,0;1.6569,-1.8128,0;.3874,1.4683,0;2.1,-2.5643,0;1.1151,-2.7369,0;1.6939,-3.1431,0;.012,2.4909,0;.8308,3.065,0;.1343,3.1873,0;-.4562,1.0207,0;-1.0903,.2475,0;-1.1599,.9512,0;3.8767,-1.8521,0;3.8582,-2.559,0;3.1513,-2.5405,0;6.1877,6.7435,0;-.2192,-2.7612,0;-1.4669,1.7199,0;

Duplicates CHEMBL5194158

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194158.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194158.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194158.sdf

Formula	C₃₄H₄₁NO₄
MW	527.7
InChIKey	QYQFJGAOXTWUDM-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.78
logP	6.3608
PSA	86.63
MR	157.008
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.63875
PM7_Total_Energy_ev	-6096.61984
PM7_Electronic_Energy_ev	-64474.69459
PM7_Dipole_Debye	6.47416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.975
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	519.79
PM7_COSMO_Volue_cubic_ang	665.69
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	8.975
PM7_Energy_Gap_ev	8.061
PM7_Global_Hardness_ev	4.0305
PM7_Global_Softness_ev	0.24810817516437167
PM7_Chemical_Potential_ev	-4.9445
PM7_Electronigativity_ev	4.9445
PM7_Back_Donation_Energy_ev	-1.007625
PM7_Electrophilicity_ev	3.0328842885498077
OPENEYE_Name	4-[(~{E})-[(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},14~{R})-3,6-dihydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyl-10-tricyclo[5.4.3.0^{1,8}]tetradecanylidene]methyl]-~{N}-phenyl-benzamide
SMILES	c1ccc(cc1)NC(=O)c2ccc(cc2)C=C3C(=O)C4C5(C3)CCC(C4(C(CC(C(C5C)O)(C=C)C)O)C)C
Canonical_SMILES	C=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)/C(=C/c1ccc(cc1)C(=O)Nc1ccccc1)/C3
InChI	1/C34H41NO4/c1-6-32(4)20-27(36)33(5)21(2)16-17-34(22(3)30(32)38)19-25(28(37)29(33)34)18-23-12-14-24(15-13-23)31(39)35-26-10-8-7-9-11-26/h6-15,18,21-22,27,29-30,36,38H,1,16-17,19-20H2,2-5H3,(H,35,39)/f/h35H
InChI_3D	1S/C34H41NO4/c1-6-32(4)20-27(36)33(5)21(2)16-17-34(22(3)30(32)38)19-25(28(37)29(33)34)18-23-12-14-24(15-13-23)31(39)35-26-10-8-7-9-11-26/h6-15,18,21-22,27,29-30,36,38H,1,16-17,19-20H2,2-5H3,(H,35,39)/b25-18+/t21-,22+,27-,29+,30+,32-,33+,34+/m1/s1
AuxInfo	1/1/N:15,31,32,33,34,17,1,2,3,8,9,4,5,6,7,20,21,16,19,22,24,25,10,11,13,12,26,14,23,27,18,28,30,29,35,38,36,39,37/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s13;;s10w13;d15;s11;s13;;s20;;s14;s20;;s22;s25;s17s22s27;s19s21s23s25;s23s24s26;s24;s25;s28;s30;s12s18;d14;d18;s26;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s38;s39;/rC:5.7736,10.0063,0;4.9032,9.5139,0;6.6382,9.5038,0;5.7402,3.9831,0;4.0052,3.9932,0;5.746,4.9883,0;4.011,4.9983,0;4.8974,8.5087,0;6.6324,8.4986,0;4.8698,3.4907,0;4.8815,5.501,0;5.7619,7.996,0;3.9908,1.2457,0;3.8746,.199,0;-2.3342,-.6034,0;4.8597,1.7407,0;-1.4239,-1.0174,0;4.8872,6.501,0;3.0313,1.6795,0;.7822,-.0138,0;1.3162,.8993,0;.3693,-.9906,0;2.8433,-.0138,0;1.3055,-.9269,0;1.4261,1.3451,0;1.3351,-1.4301,0;.4374,.9708,0;;2.3221,.9012,0;2.3094,-.9269,0;1.6076,-2.6506,0;.4214,2.7779,0;-.7732,.6341,0;3.514,-2.1963,0;5.7562,6.996,0;4.6138,-.4745,0;4.0241,7.006,0;.2769,-2.8239,0;-1.2898,1.2523,0;5.7765,10.5063,0;4.472,9.767,0;7.0723,9.7519,0;6.1714,3.73,0;3.5711,3.745,0;6.1812,5.2345,0;3.5787,5.2496,0;4.4622,8.2625,0;7.0647,8.2474,0;-2.741,-.8941,0;-2.3825,-.1057,0;5.2913,1.4882,0;-1.3756,-1.515,0;2.6285,1.9758,0;3.2838,2.1111,0;.3979,-.3337,0;.4007,.3094,0;.8469,1.0718,0;1.4033,1.3917,0;.2868,-1.4837,0;-.1284,-1.0383,0;2.3433,-.011,0;.8353,-1.0969,0;1.7519,1.7244,0;1.6569,-1.8128,0;.3874,1.4683,0;2.1,-2.5643,0;1.1151,-2.7369,0;1.6939,-3.1431,0;.012,2.4909,0;.8308,3.065,0;.1343,3.1873,0;-.4562,1.0207,0;-1.0903,.2475,0;-1.1599,.9512,0;3.8767,-1.8521,0;3.8582,-2.559,0;3.1513,-2.5405,0;6.1877,6.7435,0;-.2192,-2.7612,0;-1.4669,1.7199,0;
Duplicates	CHEMBL5194158
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194158.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194158.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194158.sdf