CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20661 (7257)

Formula C₂₄H₃₈O₂

MW 358.56

InChIKey PXOHOSHERMSUCD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.62

logP 5.9886

PSA 26.3

MR 107.677

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.84876

PM7_Total_Energy_ev -4053.31486

PM7_Electronic_Energy_ev -39585.47893

PM7_Dipole_Debye 5.73175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.191

PM7_LUMO_Energy_ev 1.089

PM7_COSMO_Area_square_ang 364.12

PM7_COSMO_Volue_cubic_ang 473.66

PM7_Electron_Affinity_ev -1.089

PM7_Ionization_Energy_ev 10.191

PM7_Energy_Gap_ev 11.28

PM7_Global_Hardness_ev 5.64

PM7_Global_Softness_ev 0.1773049645390071

PM7_Chemical_Potential_ev -4.551

PM7_Electronigativity_ev 4.551

PM7_Back_Donation_Energy_ev -1.41

PM7_Electrophilicity_ev 1.836134840425532

OPENEYE_Name (5~{R})-5-[(5~{S},8~{R},9~{S},10~{S},13~{S},14~{R},17~{R})-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]tetrahydropyran-2-one

SMILES C1(=O)CCC(CO1)C2CCC3C2(CCC4C3CCC5C4(CCCC5)C)C

Canonical_SMILES O=C1CC[C@@H](CO1)[C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCCC2

InChI 1/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3

InChI_3D 1S/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17-,18-,19+,20+,21-,23-,24+/m0/s1

AuxInfo 1/0/N:23,24,4,5,6,3,7,8,9,10,2,11,12,13,14,15,16,17,18,19,20,1,21,22,25,26/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s4;;s7;;s9;;s5;s11;;s3s14;s6s7;s8;s9s15;s10s17;s11s17;s12s16s20;s13s18s19;s21;s22;d1;s1s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:-.8675,1.5027,0;-.8675,.4975,0;;2.5849,-5.2338,0;1.7156,-4.7282,0;3.4514,-4.7338,0;4.3252,-3.2339,0;4.3299,-2.2289,0;3.473,1.2981,0;4.3455,.7891,0;1.7124,-1.7224,0;1.7129,-3.7226,0;1.7178,-.7103,0;.8675,1.5027,0;.8675,.4975,0;3.4582,-3.7322,0;3.4618,-1.7228,0;2.5912,.7997,0;3.4668,-.7171,0;2.5854,-2.2249,0;2.5883,-3.2277,0;2.5944,-.2082,0;2.5828,-4.2277,0;3.4607,.2912,0;-1.735,2.0001,0;0,2.0104,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;2.9058,-5.6172,0;2.2626,-5.6161,0;1.544,-5.1978,0;1.2231,-4.6417,0;3.9442,-4.6492,0;3.6213,-5.204,0;4.8179,-3.1489,0;4.4948,-3.7042,0;4.5029,-1.7598,0;4.8219,-2.318,0;3.1545,1.6835,0;3.7967,1.6791,0;4.5974,1.221,0;4.7774,.5371,0;1.5409,-2.192,0;1.2202,-1.634,0;1.2204,-3.8088,0;1.5443,-3.2519,0;1.225,-.7948,0;1.5487,-.2398,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.4592,-3.2322,0;3.0299,-1.471,0;2.4226,1.2704,0;3.9491,-.8488,0;3.0183,-2.475,0;3.0828,-4.2304,0;2.0828,-4.225,0;2.5801,-4.7277,0;3.211,.7244,0;3.7105,-.142,0;3.8939,.5409,0;

Duplicates ChEBI20661;ChEBI22934_s0;ChEBI35540

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20661.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20661.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20661.sdf

Formula	C₂₄H₃₈O₂
MW	358.56
InChIKey	PXOHOSHERMSUCD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.62
logP	5.9886
PSA	26.3
MR	107.677
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.84876
PM7_Total_Energy_ev	-4053.31486
PM7_Electronic_Energy_ev	-39585.47893
PM7_Dipole_Debye	5.73175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.191
PM7_LUMO_Energy_ev	1.089
PM7_COSMO_Area_square_ang	364.12
PM7_COSMO_Volue_cubic_ang	473.66
PM7_Electron_Affinity_ev	-1.089
PM7_Ionization_Energy_ev	10.191
PM7_Energy_Gap_ev	11.28
PM7_Global_Hardness_ev	5.64
PM7_Global_Softness_ev	0.1773049645390071
PM7_Chemical_Potential_ev	-4.551
PM7_Electronigativity_ev	4.551
PM7_Back_Donation_Energy_ev	-1.41
PM7_Electrophilicity_ev	1.836134840425532
OPENEYE_Name	(5~{R})-5-[(5~{S},8~{R},9~{S},10~{S},13~{S},14~{R},17~{R})-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]tetrahydropyran-2-one
SMILES	C1(=O)CCC(CO1)C2CCC3C2(CCC4C3CCC5C4(CCCC5)C)C
Canonical_SMILES	O=C1CC[C@@H](CO1)[C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCCC2
InChI	1/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3
InChI_3D	1S/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17-,18-,19+,20+,21-,23-,24+/m0/s1
AuxInfo	1/0/N:23,24,4,5,6,3,7,8,9,10,2,11,12,13,14,15,16,17,18,19,20,1,21,22,25,26/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s4;;s7;;s9;;s5;s11;;s3s14;s6s7;s8;s9s15;s10s17;s11s17;s12s16s20;s13s18s19;s21;s22;d1;s1s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:-.8675,1.5027,0;-.8675,.4975,0;;2.5849,-5.2338,0;1.7156,-4.7282,0;3.4514,-4.7338,0;4.3252,-3.2339,0;4.3299,-2.2289,0;3.473,1.2981,0;4.3455,.7891,0;1.7124,-1.7224,0;1.7129,-3.7226,0;1.7178,-.7103,0;.8675,1.5027,0;.8675,.4975,0;3.4582,-3.7322,0;3.4618,-1.7228,0;2.5912,.7997,0;3.4668,-.7171,0;2.5854,-2.2249,0;2.5883,-3.2277,0;2.5944,-.2082,0;2.5828,-4.2277,0;3.4607,.2912,0;-1.735,2.0001,0;0,2.0104,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;2.9058,-5.6172,0;2.2626,-5.6161,0;1.544,-5.1978,0;1.2231,-4.6417,0;3.9442,-4.6492,0;3.6213,-5.204,0;4.8179,-3.1489,0;4.4948,-3.7042,0;4.5029,-1.7598,0;4.8219,-2.318,0;3.1545,1.6835,0;3.7967,1.6791,0;4.5974,1.221,0;4.7774,.5371,0;1.5409,-2.192,0;1.2202,-1.634,0;1.2204,-3.8088,0;1.5443,-3.2519,0;1.225,-.7948,0;1.5487,-.2398,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.4592,-3.2322,0;3.0299,-1.471,0;2.4226,1.2704,0;3.9491,-.8488,0;3.0183,-2.475,0;3.0828,-4.2304,0;2.0828,-4.225,0;2.5801,-4.7277,0;3.211,.7244,0;3.7105,-.142,0;3.8939,.5409,0;
Duplicates	ChEBI20661;ChEBI22934_s0;ChEBI35540
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20661.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20661.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20661.sdf