CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197638_s0 (2540522)

Formula C₂₅H₄₀O₃

MW 388.59

InChIKey ACLFJDGGWZBSDG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.7122

PSA 52.99

MR 113.912

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.0056

PM7_Total_Energy_ev -4495.86212

PM7_Electronic_Energy_ev -45045.00188

PM7_Dipole_Debye 2.66446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev 1.29

PM7_COSMO_Area_square_ang 398

PM7_COSMO_Volue_cubic_ang 520.89

PM7_Electron_Affinity_ev -1.29

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 10.396

PM7_Global_Hardness_ev 5.198

PM7_Global_Softness_ev 0.19238168526356292

PM7_Chemical_Potential_ev -3.908

PM7_Electronigativity_ev 3.908

PM7_Back_Donation_Energy_ev -1.2995

PM7_Electrophilicity_ev 1.4690711812235475

OPENEYE_Name (1~{S},2~{S})-1-[(2~{S})-2-methyloxiran-2-yl]-3-[(1~{R},2~{S},5~{S},6~{R},7~{S},10~{S},13~{S})-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.0^{1,5}.0^{6,10}]pentadec-11-enyl]propane-1,2-diol

SMILES C1=C2C(CCC23C(CCC3C)C4C1(CCC4(C)CC(C(C5(CO5)C)O)O)C)C

Canonical_SMILES O[C@H]([C@@H]([C@]1(C)CO1)O)C[C@]1(C)CC[C@@]2([C@@H]1[C@@H]1CC[C@@H]([C@@]31CC[C@@H](C3=C2)C)C)C

InChI 1/C25H40O3/c1-15-8-9-25-16(2)6-7-17(25)20-22(3,12-18(15)25)10-11-23(20,4)13-19(26)21(27)24(5)14-28-24/h12,15-17,19-21,26-27H,6-11,13-14H2,1-5H3

InChI_3D 1S/C25H40O3/c1-15-8-9-25-16(2)6-7-17(25)20-22(3,12-18(15)25)10-11-23(20,4)13-19(26)21(27)24(5)14-28-24/h12,15-17,19-21,26-27H,6-11,13-14H2,1-5H3/t15-,16-,17-,19-,20-,21-,22-,23-,24-,25+/m0/s1

AuxInfo 1/0/N:18,19,20,21,22,5,4,3,7,6,8,1,23,9,10,13,11,2,25,12,24,14,16,17,15,28,27,26/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s3;s6;;s2s3;s4;s11;s5;s1s6s12;s2s7s11s13;s8s12;s9;s10;s13;s14;s16;s17;s16;s17;s23s24;s9s17;s24;s25;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s27;s28;/rC:1.6044,-7.2328,0;2.544,-7.5752,0;3.9159,-8.4331,0;4.0201,-5.4787,0;4.7392,-6.1736,0;.5833,-5.7177,0;4.1581,-7.4629,0;.8255,-4.7475,0;;2.9183,-8.5025,0;3.137,-5.9478,0;2.1974,-5.6055,0;4.3005,-7.0722,0;1.4311,-6.248,0;3.3103,-6.9327,0;1.8231,-4.6781,0;1,0,0;3.2215,-10.226,0;5.9447,-7.6713,0;-.02,-7.226,0;2.7845,-4.4028,0;2.6449,.5973,0;1.5199,-2.9546,0;1.1733,-.9849,0;1.3466,-1.9697,0;.5,.8682,0;.1884,-1.1582,0;.3617,-2.143,0;1.2213,-7.5541,0;4.411,-8.5029,0;3.8982,-8.9328,0;3.7406,-5.064,0;4.4032,-5.1574,0;5.0472,-5.7797,0;5.1631,-6.4387,0;.3639,-6.1671,0;.1135,-5.5466,0;4.3775,-7.0136,0;4.6279,-7.6341,0;.3304,-4.6778,0;.8432,-4.2478,0;-.0866,-.4924,0;-.47,.1707,0;2.4376,-8.6402,0;2.7538,-6.2691,0;1.7123,-5.4843,0;4.1794,-7.5573,0;2.7291,-10.3127,0;3.3082,-10.7185,0;3.714,-10.1394,0;6.1159,-7.2016,0;6.4145,-7.8425,0;5.7736,-8.1411,0;-.2995,-6.8114,0;.2594,-7.6406,0;-.4347,-7.5055,0;2.6469,-3.9222,0;2.9221,-4.8835,0;3.2652,-4.2652,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.0274,-3.0413,0;2.0123,-2.868,0;1.6657,-.8982,0;1.839,-1.8831,0;.0172,-1.6279,0;.1905,-2.6128,0;

Duplicates CHEMBL5197638_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197638_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197638_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197638_s0.sdf

Formula	C₂₅H₄₀O₃
MW	388.59
InChIKey	ACLFJDGGWZBSDG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.7122
PSA	52.99
MR	113.912
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.0056
PM7_Total_Energy_ev	-4495.86212
PM7_Electronic_Energy_ev	-45045.00188
PM7_Dipole_Debye	2.66446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	1.29
PM7_COSMO_Area_square_ang	398
PM7_COSMO_Volue_cubic_ang	520.89
PM7_Electron_Affinity_ev	-1.29
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	10.396
PM7_Global_Hardness_ev	5.198
PM7_Global_Softness_ev	0.19238168526356292
PM7_Chemical_Potential_ev	-3.908
PM7_Electronigativity_ev	3.908
PM7_Back_Donation_Energy_ev	-1.2995
PM7_Electrophilicity_ev	1.4690711812235475
OPENEYE_Name	(1~{S},2~{S})-1-[(2~{S})-2-methyloxiran-2-yl]-3-[(1~{R},2~{S},5~{S},6~{R},7~{S},10~{S},13~{S})-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.0^{1,5}.0^{6,10}]pentadec-11-enyl]propane-1,2-diol
SMILES	C1=C2C(CCC23C(CCC3C)C4C1(CCC4(C)CC(C(C5(CO5)C)O)O)C)C
Canonical_SMILES	O[C@H]([C@@H]([C@]1(C)CO1)O)C[C@]1(C)CC[C@@]2([C@@H]1[C@@H]1CC[C@@H]([C@@]31CC[C@@H](C3=C2)C)C)C
InChI	1/C25H40O3/c1-15-8-9-25-16(2)6-7-17(25)20-22(3,12-18(15)25)10-11-23(20,4)13-19(26)21(27)24(5)14-28-24/h12,15-17,19-21,26-27H,6-11,13-14H2,1-5H3
InChI_3D	1S/C25H40O3/c1-15-8-9-25-16(2)6-7-17(25)20-22(3,12-18(15)25)10-11-23(20,4)13-19(26)21(27)24(5)14-28-24/h12,15-17,19-21,26-27H,6-11,13-14H2,1-5H3/t15-,16-,17-,19-,20-,21-,22-,23-,24-,25+/m0/s1
AuxInfo	1/0/N:18,19,20,21,22,5,4,3,7,6,8,1,23,9,10,13,11,2,25,12,24,14,16,17,15,28,27,26/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s3;s6;;s2s3;s4;s11;s5;s1s6s12;s2s7s11s13;s8s12;s9;s10;s13;s14;s16;s17;s16;s17;s23s24;s9s17;s24;s25;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s27;s28;/rC:1.6044,-7.2328,0;2.544,-7.5752,0;3.9159,-8.4331,0;4.0201,-5.4787,0;4.7392,-6.1736,0;.5833,-5.7177,0;4.1581,-7.4629,0;.8255,-4.7475,0;;2.9183,-8.5025,0;3.137,-5.9478,0;2.1974,-5.6055,0;4.3005,-7.0722,0;1.4311,-6.248,0;3.3103,-6.9327,0;1.8231,-4.6781,0;1,0,0;3.2215,-10.226,0;5.9447,-7.6713,0;-.02,-7.226,0;2.7845,-4.4028,0;2.6449,.5973,0;1.5199,-2.9546,0;1.1733,-.9849,0;1.3466,-1.9697,0;.5,.8682,0;.1884,-1.1582,0;.3617,-2.143,0;1.2213,-7.5541,0;4.411,-8.5029,0;3.8982,-8.9328,0;3.7406,-5.064,0;4.4032,-5.1574,0;5.0472,-5.7797,0;5.1631,-6.4387,0;.3639,-6.1671,0;.1135,-5.5466,0;4.3775,-7.0136,0;4.6279,-7.6341,0;.3304,-4.6778,0;.8432,-4.2478,0;-.0866,-.4924,0;-.47,.1707,0;2.4376,-8.6402,0;2.7538,-6.2691,0;1.7123,-5.4843,0;4.1794,-7.5573,0;2.7291,-10.3127,0;3.3082,-10.7185,0;3.714,-10.1394,0;6.1159,-7.2016,0;6.4145,-7.8425,0;5.7736,-8.1411,0;-.2995,-6.8114,0;.2594,-7.6406,0;-.4347,-7.5055,0;2.6469,-3.9222,0;2.9221,-4.8835,0;3.2652,-4.2652,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.0274,-3.0413,0;2.0123,-2.868,0;1.6657,-.8982,0;1.839,-1.8831,0;.0172,-1.6279,0;.1905,-2.6128,0;
Duplicates	CHEMBL5197638_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197638_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197638_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197638_s0.sdf