CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34354 (10885)

Formula C₂₁H₃₂O₄

MW 348.48

InChIKey AYEXSTRNLGYBSQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.8891

PSA 74.6

MR 96.8466

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.42744

PM7_Total_Energy_ev -4194.25848

PM7_Electronic_Energy_ev -38399.99223

PM7_Dipole_Debye 3.3164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.725

PM7_LUMO_Energy_ev 0.321

PM7_COSMO_Area_square_ang 338.53

PM7_COSMO_Volue_cubic_ang 440.93

PM7_Electron_Affinity_ev -0.321

PM7_Ionization_Energy_ev 9.725

PM7_Energy_Gap_ev 10.046

PM7_Global_Hardness_ev 5.023

PM7_Global_Softness_ev 0.1990842126219391

PM7_Chemical_Potential_ev -4.702

PM7_Electronigativity_ev 4.702

PM7_Back_Donation_Energy_ev -1.25575

PM7_Electrophilicity_ev 2.2007569181763884

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

SMILES C1(=O)CC2(C(CCC2(C(=O)C)O)C3C1C4(CCC(CC4CC3)O)C)C

Canonical_SMILES O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C

InChI 1/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-16,18,23,25H,4-11H2,1-3H3

InChI_3D 1S/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-16,18,23,25H,4-11H2,1-3H3/t13-,14-,15+,16+,18-,19+,20+,21+/m1/s1

AuxInfo 1/0/N:19,21,20,4,5,7,6,9,8,10,3,2,12,15,13,14,1,11,18,17,16,23,24,22,25/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;;s6;s7;;s1;s4s10;s5s11;s6s13;s7s10;s2s8;s3s14s16;s9s11s12;s2;s17;s18;d1;d2;s15;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s25;/rC:2.5967,2.5196,0;6.3461,4.3663,0;3.4743,3.0237,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;0,1.0056,0;6.0928,2.5162,0;.8679,1.5135,0;.8679,-.4977,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;;5.2187,3.0279,0;4.349,2.5184,0;1.7358,1.0056,0;6.0059,5.3067,0;5.2163,2.0206,0;1.7356,2.7556,0;1.7301,3.0186,0;7.3306,4.1908,0;-.5953,-1.6456,0;4.0908,4.366,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;-.4922,.9178,0;-.1728,1.4748,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.6027,1.0123,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;-.4925,.0863,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7768,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;-1.0876,-1.7334,0;4.2608,4.8362,0;

Duplicates ChEBI34354

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34354.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34354.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34354.sdf

Formula	C₂₁H₃₂O₄
MW	348.48
InChIKey	AYEXSTRNLGYBSQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.8891
PSA	74.6
MR	96.8466
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.42744
PM7_Total_Energy_ev	-4194.25848
PM7_Electronic_Energy_ev	-38399.99223
PM7_Dipole_Debye	3.3164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.725
PM7_LUMO_Energy_ev	0.321
PM7_COSMO_Area_square_ang	338.53
PM7_COSMO_Volue_cubic_ang	440.93
PM7_Electron_Affinity_ev	-0.321
PM7_Ionization_Energy_ev	9.725
PM7_Energy_Gap_ev	10.046
PM7_Global_Hardness_ev	5.023
PM7_Global_Softness_ev	0.1990842126219391
PM7_Chemical_Potential_ev	-4.702
PM7_Electronigativity_ev	4.702
PM7_Back_Donation_Energy_ev	-1.25575
PM7_Electrophilicity_ev	2.2007569181763884
OPENEYE_Name	(3~{R},5~{R},8~{S},9~{S},10~{S},13~{S},14~{S},17~{R})-17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthren-11-one
SMILES	C1(=O)CC2(C(CCC2(C(=O)C)O)C3C1C4(CCC(CC4CC3)O)C)C
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
InChI	1/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-16,18,23,25H,4-11H2,1-3H3
InChI_3D	1S/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-16,18,23,25H,4-11H2,1-3H3/t13-,14-,15+,16+,18-,19+,20+,21+/m1/s1
AuxInfo	1/0/N:19,21,20,4,5,7,6,9,8,10,3,2,12,15,13,14,1,11,18,17,16,23,24,22,25/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;;s6;s7;;s1;s4s10;s5s11;s6s13;s7s10;s2s8;s3s14s16;s9s11s12;s2;s17;s18;d1;d2;s15;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s25;/rC:2.5967,2.5196,0;6.3461,4.3663,0;3.4743,3.0237,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;0,1.0056,0;6.0928,2.5162,0;.8679,1.5135,0;.8679,-.4977,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;;5.2187,3.0279,0;4.349,2.5184,0;1.7358,1.0056,0;6.0059,5.3067,0;5.2163,2.0206,0;1.7356,2.7556,0;1.7301,3.0186,0;7.3306,4.1908,0;-.5953,-1.6456,0;4.0908,4.366,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;-.4922,.9178,0;-.1728,1.4748,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.6027,1.0123,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;-.4925,.0863,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7768,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;-1.0876,-1.7334,0;4.2608,4.8362,0;
Duplicates	ChEBI34354
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34354.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34354.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34354.sdf