CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192971_s0 (106451)

Formula C₂₁H₃₂O₄

MW 348.48

InChIKey AWMPHQUAKWCWKE-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 4

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 2.601

PSA 77.76

MR 97.3344

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.51299

PM7_Total_Energy_ev -4194.08504

PM7_Electronic_Energy_ev -38091.14476

PM7_Dipole_Debye 3.24066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.477

PM7_LUMO_Energy_ev 0.837

PM7_COSMO_Area_square_ang 338.36

PM7_COSMO_Volue_cubic_ang 437.71

PM7_Electron_Affinity_ev -0.837

PM7_Ionization_Energy_ev 9.477

PM7_Energy_Gap_ev 10.314

PM7_Global_Hardness_ev 5.157

PM7_Global_Softness_ev 0.19391118867558657

PM7_Chemical_Potential_ev -4.32

PM7_Electronigativity_ev 4.32

PM7_Back_Donation_Energy_ev -1.28925

PM7_Electrophilicity_ev 1.8094240837696336

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

SMILES C1=C2CC(CCC2(C3C(=O)CC4(C(C3C1)CCC4(C(C)O)O)C)C)O

Canonical_SMILES O[C@H]1CC[C@@]2(C(=CC[C@H]3[C@H]2C(=O)C[C@@]2([C@H]3CC[C@]2(O)[C@H](O)C)C)C1)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/h4,12,14-16,18,22-23,25H,5-11H2,1-3H3

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/h4,12,14-16,18,22-23,25H,5-11H2,1-3H3/t12-,14+,15-,16+,18+,19-,20-,21+/m1/s1

AuxInfo 1/0/N:20,18,19,1,4,8,7,9,10,5,6,21,2,14,12,13,3,11,15,16,17,25,23,22,24/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;;;s8;s7;s3;s4s11;s7s12;s5s8;s2s9s11;s6s13;s10s16;s15;s16;;s17s20;d3;s14;s17;s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s23;s24;s25;/rC:2.6037,-.4989,0;1.7371,0,0;2.5967,2.5196,0;3.4748,.0023,0;.8679,-.4977,0;3.4743,3.0237,0;6.0915,1.5061,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.0908,4.366,0;1.7301,3.0186,0;-.5953,-1.6456,0;6.3461,4.3663,0;4.8555,5.0105,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;3.7085,4.0437,0;-1.0876,-1.7334,0;6.8384,4.2786,0;4.7675,5.5027,0;

Duplicates ChEBI192971_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192971_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192971_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192971_s0.sdf

Formula	C₂₁H₃₂O₄
MW	348.48
InChIKey	AWMPHQUAKWCWKE-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	4
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	2.601
PSA	77.76
MR	97.3344
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.51299
PM7_Total_Energy_ev	-4194.08504
PM7_Electronic_Energy_ev	-38091.14476
PM7_Dipole_Debye	3.24066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.477
PM7_LUMO_Energy_ev	0.837
PM7_COSMO_Area_square_ang	338.36
PM7_COSMO_Volue_cubic_ang	437.71
PM7_Electron_Affinity_ev	-0.837
PM7_Ionization_Energy_ev	9.477
PM7_Energy_Gap_ev	10.314
PM7_Global_Hardness_ev	5.157
PM7_Global_Softness_ev	0.19391118867558657
PM7_Chemical_Potential_ev	-4.32
PM7_Electronigativity_ev	4.32
PM7_Back_Donation_Energy_ev	-1.28925
PM7_Electrophilicity_ev	1.8094240837696336
OPENEYE_Name	(3~{S},8~{R},9~{R},10~{S},13~{R},14~{S},17~{R})-3,17-dihydroxy-17-[(1~{R})-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-11-one
SMILES	C1=C2CC(CCC2(C3C(=O)CC4(C(C3C1)CCC4(C(C)O)O)C)C)O
Canonical_SMILES	O[C@H]1CC[C@@]2(C(=CC[C@H]3[C@H]2C(=O)C[C@@]2([C@H]3CC[C@]2(O)[C@H](O)C)C)C1)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/h4,12,14-16,18,22-23,25H,5-11H2,1-3H3
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/h4,12,14-16,18,22-23,25H,5-11H2,1-3H3/t12-,14+,15-,16+,18+,19-,20-,21+/m1/s1
AuxInfo	1/0/N:20,18,19,1,4,8,7,9,10,5,6,21,2,14,12,13,3,11,15,16,17,25,23,22,24/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;;;s8;s7;s3;s4s11;s7s12;s5s8;s2s9s11;s6s13;s10s16;s15;s16;;s17s20;d3;s14;s17;s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s23;s24;s25;/rC:2.6037,-.4989,0;1.7371,0,0;2.5967,2.5196,0;3.4748,.0023,0;.8679,-.4977,0;3.4743,3.0237,0;6.0915,1.5061,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.0908,4.366,0;1.7301,3.0186,0;-.5953,-1.6456,0;6.3461,4.3663,0;4.8555,5.0105,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;3.7085,4.0437,0;-1.0876,-1.7334,0;6.8384,4.2786,0;4.7675,5.5027,0;
Duplicates	ChEBI192971_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192971_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192971_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192971_s0.sdf