CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35541 (11548)

Formula C₂₃H₃₆O₂

MW 344.54

InChIKey AQARKTASOBROAE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 65

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 6.13

logP 5.5985

PSA 26.3

MR 102.87

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.01548

PM7_Total_Energy_ev -3903.49272

PM7_Electronic_Energy_ev -36780.36119

PM7_Dipole_Debye 5.5529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.223

PM7_LUMO_Energy_ev 1.045

PM7_COSMO_Area_square_ang 354.96

PM7_COSMO_Volue_cubic_ang 453.88

PM7_Electron_Affinity_ev -1.045

PM7_Ionization_Energy_ev 10.223

PM7_Energy_Gap_ev 11.268

PM7_Global_Hardness_ev 5.634

PM7_Global_Softness_ev 0.17749378771742988

PM7_Chemical_Potential_ev -4.589

PM7_Electronigativity_ev 4.589

PM7_Back_Donation_Energy_ev -1.4085

PM7_Electrophilicity_ev 1.8689138267660632

OPENEYE_Name (4~{R})-4-[(5~{R},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]tetrahydrofuran-2-one

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

Canonical_SMILES O=C1OC[C@H](C1)[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/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3

InChI_3D 1S/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16+,17-,18+,19+,20-,22-,23+/m0/s1

AuxInfo 1/0/N:22,23,3,4,5,6,7,8,9,10,11,12,2,13,14,15,16,17,18,19,1,20,21,24,25/rA:61cCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;;s6;;s8;;s4;s10;;s2s13;s5s6;s7;s8s14;s9s16;s10s16;s11s15s19;s12s17s18;s20;s21;d1;s1s13;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;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:-.3065,.9518,0;;.443,-5.9569,0;-.1731,-5.1621,0;1.4339,-5.8186,0;2.8065,-4.7561,0;3.188,-3.8263,0;3.717,-.2355,0;4.3348,-1.0347,0;.9517,-2.3747,0;.2017,-4.229,0;1.3365,-1.4386,0;1.3133,.9518,0;1.0015,0,0;1.816,-4.8927,0;2.5732,-3.0315,0;2.7127,-.3666,0;2.9552,-2.1012,0;1.5724,-3.1681,0;1.1989,-4.0987,0;2.3374,-1.3021,0;2.1891,-3.9597,0;3.3279,-1.1642,0;-1.2577,1.2604,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;.5966,-6.4327,0;.0009,-6.1904,0;-.5083,-5.5331,0;-.5971,-4.8972,0;1.9224,-5.9251,0;1.4149,-6.3182,0;3.2951,-4.8622,0;2.7873,-5.2557,0;3.5244,-3.4564,0;3.6106,-4.0935,0;3.5664,.2413,0;4.16,-.0037,0;4.7304,-.7289,0;4.6406,-1.4302,0;.6166,-2.7457,0;.5287,-2.1081,0;-.2871,-4.1241,0;.2221,-3.7294,0;.848,-1.332,0;1.3564,-.939,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;1.3205,-4.9598,0;2.2673,-2.636,0;2.733,.133,0;3.3529,-2.4042,0;1.0774,-3.2384,0;2.1196,-3.4645,0;2.2587,-4.4548,0;2.6843,-3.8902,0;3.2589,-.669,0;3.3968,-1.6594,0;3.8231,-1.0953,0;

Duplicates ChEBI35541;ChEBI35542;ChEBI35543_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35541.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35541.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35541.sdf

Formula	C₂₃H₃₆O₂
MW	344.54
InChIKey	AQARKTASOBROAE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	65
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	6.13
logP	5.5985
PSA	26.3
MR	102.87
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.01548
PM7_Total_Energy_ev	-3903.49272
PM7_Electronic_Energy_ev	-36780.36119
PM7_Dipole_Debye	5.5529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.223
PM7_LUMO_Energy_ev	1.045
PM7_COSMO_Area_square_ang	354.96
PM7_COSMO_Volue_cubic_ang	453.88
PM7_Electron_Affinity_ev	-1.045
PM7_Ionization_Energy_ev	10.223
PM7_Energy_Gap_ev	11.268
PM7_Global_Hardness_ev	5.634
PM7_Global_Softness_ev	0.17749378771742988
PM7_Chemical_Potential_ev	-4.589
PM7_Electronigativity_ev	4.589
PM7_Back_Donation_Energy_ev	-1.4085
PM7_Electrophilicity_ev	1.8689138267660632
OPENEYE_Name	(4~{R})-4-[(5~{R},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]tetrahydrofuran-2-one
SMILES	C1(=O)CC(CO1)C2CCC3C2(CCC4C3CCC5C4(CCCC5)C)C
Canonical_SMILES	O=C1OC[C@H](C1)[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/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3
InChI_3D	1S/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16+,17-,18+,19+,20-,22-,23+/m0/s1
AuxInfo	1/0/N:22,23,3,4,5,6,7,8,9,10,11,12,2,13,14,15,16,17,18,19,1,20,21,24,25/rA:61cCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;;s6;;s8;;s4;s10;;s2s13;s5s6;s7;s8s14;s9s16;s10s16;s11s15s19;s12s17s18;s20;s21;d1;s1s13;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;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:-.3065,.9518,0;;.443,-5.9569,0;-.1731,-5.1621,0;1.4339,-5.8186,0;2.8065,-4.7561,0;3.188,-3.8263,0;3.717,-.2355,0;4.3348,-1.0347,0;.9517,-2.3747,0;.2017,-4.229,0;1.3365,-1.4386,0;1.3133,.9518,0;1.0015,0,0;1.816,-4.8927,0;2.5732,-3.0315,0;2.7127,-.3666,0;2.9552,-2.1012,0;1.5724,-3.1681,0;1.1989,-4.0987,0;2.3374,-1.3021,0;2.1891,-3.9597,0;3.3279,-1.1642,0;-1.2577,1.2604,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;.5966,-6.4327,0;.0009,-6.1904,0;-.5083,-5.5331,0;-.5971,-4.8972,0;1.9224,-5.9251,0;1.4149,-6.3182,0;3.2951,-4.8622,0;2.7873,-5.2557,0;3.5244,-3.4564,0;3.6106,-4.0935,0;3.5664,.2413,0;4.16,-.0037,0;4.7304,-.7289,0;4.6406,-1.4302,0;.6166,-2.7457,0;.5287,-2.1081,0;-.2871,-4.1241,0;.2221,-3.7294,0;.848,-1.332,0;1.3564,-.939,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;1.3205,-4.9598,0;2.2673,-2.636,0;2.733,.133,0;3.3529,-2.4042,0;1.0774,-3.2384,0;2.1196,-3.4645,0;2.2587,-4.4548,0;2.6843,-3.8902,0;3.2589,-.669,0;3.3968,-1.6594,0;3.8231,-1.0953,0;
Duplicates	ChEBI35541;ChEBI35542;ChEBI35543_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35541.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35541.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35541.sdf