CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191788 (2534122)

Formula C₂₄H₃₄O₄

MW 386.53

InChIKey RBBYVQPCKCRRSU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 4.6327

PSA 52.6

MR 109.906

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.2239

PM7_Total_Energy_ev -4587.46995

PM7_Electronic_Energy_ev -43918.81156

PM7_Dipole_Debye 3.401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.536

PM7_LUMO_Energy_ev 0.037

PM7_COSMO_Area_square_ang 386.32

PM7_COSMO_Volue_cubic_ang 495.54

PM7_Electron_Affinity_ev -0.037

PM7_Ionization_Energy_ev 9.536

PM7_Energy_Gap_ev 9.573

PM7_Global_Hardness_ev 4.7865

PM7_Global_Softness_ev 0.20892092343048158

PM7_Chemical_Potential_ev -4.7495

PM7_Electronigativity_ev 4.7495

PM7_Back_Donation_Energy_ev -1.196625

PM7_Electrophilicity_ev 2.3563930063720884

OPENEYE_Name allyl (1~{R},4~{S},5~{R},9~{S},10~{S},13~{S})-13-methoxy-5,9-dimethyl-14-methylene-15-oxo-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

SMILES C1(=C)C(=O)C23CCC4C(CCCC4(C2CCC1(C3)OC)C)(C(=O)OCC=C)C

Canonical_SMILES C=CCOC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@](C1)(C(=C)C3=O)OC)C

InChI 1/C24H34O4/c1-6-14-28-20(26)22(4)11-7-10-21(3)17(22)8-12-23-15-24(27-5,13-9-18(21)23)16(2)19(23)25/h6,17-18H,1-2,7-15H2,3-5H3

InChI_3D 1S/C24H34O4/c1-6-14-28-20(26)22(4)11-7-10-21(3)17(22)8-12-23-15-24(27-5,13-9-18(21)23)16(2)19(23)25/h6,17-18H,1-2,7-15H2,3-5H3/t17-,18-,21+,22+,23+,24-/m0/s1

AuxInfo 1/0/N:4,3,22,21,23,5,7,9,8,13,12,11,10,24,14,1,16,15,2,6,20,19,18,17,25,26,28,27/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;d4;;;;;s8;s9;s7;s7;;s8;s9;s1s10s14;s2s11s14s15;s6s12s16;s13s15s16;s19;s20;;s5;d2;d6;s6s24;s17s23;s3;s3;s4;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:-3.4702,4.0112,0;-3.4752,3.0056,0;-4.2926,4.58,0;-.2113,-4.6761,0;.5573,-4.0363,0;-.7207,-1.7197,0;.511,.8811,0;-1.0199,3.5012,0;-2.531,.8878,0;-1.5199,4.3728,0;-3.0338,1.7642,0;;.0042,1.767,0;-1.9252,3.4445,0;-1.5199,2.6351,0;-1.5226,.8832,0;-2.5255,4.3728,0;-2.531,2.6351,0;-1.0179,.0049,0;-1.0115,1.7642,0;-2.6641,-.5888,0;-2.0115,1.7628,0;-2.889,6.3395,0;.3874,-3.0508,0;-4.3028,2.4443,0;-1.4893,-2.3595,0;.2176,-2.0654,0;-2.7073,5.3561,0;-4.7446,4.3661,0;-4.2519,5.0784,0;-.1264,-5.1688,0;-.6805,-4.5033,0;1.0264,-4.2091,0;.8951,1.2012,0;.8932,.5587,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-3.4174,1.4435,0;-3.4165,2.0859,0;.4693,-.1724,0;-.0887,-.4921,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-1.7689,2.2015,0;-1.0226,.8822,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;-3.1345,-.7584,0;-2.0108,1.2628,0;-2.0122,2.2628,0;-2.5115,1.7622,0;-3.3807,6.2486,0;-2.3974,6.4304,0;-2.9799,6.8312,0;-.1053,-3.1357,0;.8802,-2.9659,0;

Duplicates CHEMBL5191788

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191788.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191788.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191788.sdf

Formula	C₂₄H₃₄O₄
MW	386.53
InChIKey	RBBYVQPCKCRRSU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	4.6327
PSA	52.6
MR	109.906
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.2239
PM7_Total_Energy_ev	-4587.46995
PM7_Electronic_Energy_ev	-43918.81156
PM7_Dipole_Debye	3.401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.536
PM7_LUMO_Energy_ev	0.037
PM7_COSMO_Area_square_ang	386.32
PM7_COSMO_Volue_cubic_ang	495.54
PM7_Electron_Affinity_ev	-0.037
PM7_Ionization_Energy_ev	9.536
PM7_Energy_Gap_ev	9.573
PM7_Global_Hardness_ev	4.7865
PM7_Global_Softness_ev	0.20892092343048158
PM7_Chemical_Potential_ev	-4.7495
PM7_Electronigativity_ev	4.7495
PM7_Back_Donation_Energy_ev	-1.196625
PM7_Electrophilicity_ev	2.3563930063720884
OPENEYE_Name	allyl (1~{R},4~{S},5~{R},9~{S},10~{S},13~{S})-13-methoxy-5,9-dimethyl-14-methylene-15-oxo-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate
SMILES	C1(=C)C(=O)C23CCC4C(CCCC4(C2CCC1(C3)OC)C)(C(=O)OCC=C)C
Canonical_SMILES	C=CCOC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@](C1)(C(=C)C3=O)OC)C
InChI	1/C24H34O4/c1-6-14-28-20(26)22(4)11-7-10-21(3)17(22)8-12-23-15-24(27-5,13-9-18(21)23)16(2)19(23)25/h6,17-18H,1-2,7-15H2,3-5H3
InChI_3D	1S/C24H34O4/c1-6-14-28-20(26)22(4)11-7-10-21(3)17(22)8-12-23-15-24(27-5,13-9-18(21)23)16(2)19(23)25/h6,17-18H,1-2,7-15H2,3-5H3/t17-,18-,21+,22+,23+,24-/m0/s1
AuxInfo	1/0/N:4,3,22,21,23,5,7,9,8,13,12,11,10,24,14,1,16,15,2,6,20,19,18,17,25,26,28,27/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;d4;;;;;s8;s9;s7;s7;;s8;s9;s1s10s14;s2s11s14s15;s6s12s16;s13s15s16;s19;s20;;s5;d2;d6;s6s24;s17s23;s3;s3;s4;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:-3.4702,4.0112,0;-3.4752,3.0056,0;-4.2926,4.58,0;-.2113,-4.6761,0;.5573,-4.0363,0;-.7207,-1.7197,0;.511,.8811,0;-1.0199,3.5012,0;-2.531,.8878,0;-1.5199,4.3728,0;-3.0338,1.7642,0;;.0042,1.767,0;-1.9252,3.4445,0;-1.5199,2.6351,0;-1.5226,.8832,0;-2.5255,4.3728,0;-2.531,2.6351,0;-1.0179,.0049,0;-1.0115,1.7642,0;-2.6641,-.5888,0;-2.0115,1.7628,0;-2.889,6.3395,0;.3874,-3.0508,0;-4.3028,2.4443,0;-1.4893,-2.3595,0;.2176,-2.0654,0;-2.7073,5.3561,0;-4.7446,4.3661,0;-4.2519,5.0784,0;-.1264,-5.1688,0;-.6805,-4.5033,0;1.0264,-4.2091,0;.8951,1.2012,0;.8932,.5587,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-3.4174,1.4435,0;-3.4165,2.0859,0;.4693,-.1724,0;-.0887,-.4921,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-1.7689,2.2015,0;-1.0226,.8822,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;-3.1345,-.7584,0;-2.0108,1.2628,0;-2.0122,2.2628,0;-2.5115,1.7622,0;-3.3807,6.2486,0;-2.3974,6.4304,0;-2.9799,6.8312,0;-.1053,-3.1357,0;.8802,-2.9659,0;
Duplicates	CHEMBL5191788
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191788.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191788.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191788.sdf