CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189361 (2531426)

Formula C₂₄H₃₆O₃

MW 372.55

InChIKey QBCACSYICLTWEH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 4.2883

PSA 57.53

MR 109.822

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.56267

PM7_Total_Energy_ev -4318.88196

PM7_Electronic_Energy_ev -42851.07229

PM7_Dipole_Debye 3.91883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.755

PM7_LUMO_Energy_ev -0.052

PM7_COSMO_Area_square_ang 373.55

PM7_COSMO_Volue_cubic_ang 493.23

PM7_Electron_Affinity_ev 0.052

PM7_Ionization_Energy_ev 9.755

PM7_Energy_Gap_ev 9.703

PM7_Global_Hardness_ev 4.8515

PM7_Global_Softness_ev 0.20612181799443471

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -1.212875

PM7_Electrophilicity_ev 2.4780286766979285

OPENEYE_Name (1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},10~{E},14~{R})-10-(cyclopropylmethylene)-3,6-dihydroxy-2,4,7,14-tetramethyl-4-vinyl-tricyclo[5.4.3.0^{1,8}]tetradecan-9-one

SMILES C1(=CC2CC2)C(=O)C3C4(C1)CCC(C3(C(CC(C(C4C)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/C1CC1)/C3

InChI 1/C24H36O3/c1-6-22(4)13-18(25)23(5)14(2)9-10-24(15(3)21(22)27)12-17(11-16-7-8-16)19(26)20(23)24/h6,11,14-16,18,20-21,25,27H,1,7-10,12-13H2,2-5H3

InChI_3D 1S/C24H36O3/c1-6-22(4)13-18(25)23(5)14(2)9-10-24(15(3)21(22)27)12-17(11-16-7-8-16)19(26)20(23)24/h6,11,14-16,18,20-21,25,27H,1,7-10,12-13H2,2-5H3/b17-11+/t14-,15+,18-,20+,21+,22-,23+,24+/m1/s1

AuxInfo 1/0/N:3,21,22,23,24,5,7,8,9,10,4,6,11,14,15,13,1,16,2,12,17,18,20,19,26,25,27/E:(7,8)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;w1;d3;s1;;s7;;s9;;s2;s4s7s8;s9;;s11;s15;s5s11s17;s6s10s12s15;s12s14s16;s14;s15;s18;s20;d2;s16;s17;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;/rC:3.9908,1.2457,0;3.8746,.199,0;-2.3342,-.6034,0;4.8597,1.7407,0;-1.4239,-1.0174,0;3.0313,1.6795,0;5.853,2.9096,0;5.215,3.6796,0;.7822,-.0138,0;1.3162,.8993,0;.3693,-.9906,0;2.8433,-.0138,0;4.8655,2.7407,0;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;4.6138,-.4745,0;.2769,-2.8239,0;-1.2898,1.2523,0;-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;6.2875,3.1571,0;6.0215,2.4389,0;4.7837,3.9326,0;5.5388,4.0605,0;.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;4.3737,2.8307,0;.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;-.2192,-2.7612,0;-1.4669,1.7199,0;

Duplicates CHEMBL5189361

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189361.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189361.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189361.sdf

Formula	C₂₄H₃₆O₃
MW	372.55
InChIKey	QBCACSYICLTWEH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	4.2883
PSA	57.53
MR	109.822
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.56267
PM7_Total_Energy_ev	-4318.88196
PM7_Electronic_Energy_ev	-42851.07229
PM7_Dipole_Debye	3.91883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.755
PM7_LUMO_Energy_ev	-0.052
PM7_COSMO_Area_square_ang	373.55
PM7_COSMO_Volue_cubic_ang	493.23
PM7_Electron_Affinity_ev	0.052
PM7_Ionization_Energy_ev	9.755
PM7_Energy_Gap_ev	9.703
PM7_Global_Hardness_ev	4.8515
PM7_Global_Softness_ev	0.20612181799443471
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-1.212875
PM7_Electrophilicity_ev	2.4780286766979285
OPENEYE_Name	(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},10~{E},14~{R})-10-(cyclopropylmethylene)-3,6-dihydroxy-2,4,7,14-tetramethyl-4-vinyl-tricyclo[5.4.3.0^{1,8}]tetradecan-9-one
SMILES	C1(=CC2CC2)C(=O)C3C4(C1)CCC(C3(C(CC(C(C4C)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/C1CC1)/C3
InChI	1/C24H36O3/c1-6-22(4)13-18(25)23(5)14(2)9-10-24(15(3)21(22)27)12-17(11-16-7-8-16)19(26)20(23)24/h6,11,14-16,18,20-21,25,27H,1,7-10,12-13H2,2-5H3
InChI_3D	1S/C24H36O3/c1-6-22(4)13-18(25)23(5)14(2)9-10-24(15(3)21(22)27)12-17(11-16-7-8-16)19(26)20(23)24/h6,11,14-16,18,20-21,25,27H,1,7-10,12-13H2,2-5H3/b17-11+/t14-,15+,18-,20+,21+,22-,23+,24+/m1/s1
AuxInfo	1/0/N:3,21,22,23,24,5,7,8,9,10,4,6,11,14,15,13,1,16,2,12,17,18,20,19,26,25,27/E:(7,8)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;w1;d3;s1;;s7;;s9;;s2;s4s7s8;s9;;s11;s15;s5s11s17;s6s10s12s15;s12s14s16;s14;s15;s18;s20;d2;s16;s17;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;/rC:3.9908,1.2457,0;3.8746,.199,0;-2.3342,-.6034,0;4.8597,1.7407,0;-1.4239,-1.0174,0;3.0313,1.6795,0;5.853,2.9096,0;5.215,3.6796,0;.7822,-.0138,0;1.3162,.8993,0;.3693,-.9906,0;2.8433,-.0138,0;4.8655,2.7407,0;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;4.6138,-.4745,0;.2769,-2.8239,0;-1.2898,1.2523,0;-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;6.2875,3.1571,0;6.0215,2.4389,0;4.7837,3.9326,0;5.5388,4.0605,0;.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;4.3737,2.8307,0;.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;-.2192,-2.7612,0;-1.4669,1.7199,0;
Duplicates	CHEMBL5189361
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189361.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189361.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189361.sdf