CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI732_t1 (182)

Formula C₂₁H₃₂O₅

MW 364.48

InChIKey YBHSXXPZXOSQTP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 1.8599

PSA 94.83

MR 98.0084

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.21151

PM7_Total_Energy_ev -4488.91674

PM7_Electronic_Energy_ev -41409.87818

PM7_Dipole_Debye 2.62495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.924

PM7_LUMO_Energy_ev 0.121

PM7_COSMO_Area_square_ang 339.6

PM7_COSMO_Volue_cubic_ang 448.81

PM7_Electron_Affinity_ev -0.121

PM7_Ionization_Energy_ev 9.924

PM7_Energy_Gap_ev 10.045

PM7_Global_Hardness_ev 5.0225

PM7_Global_Softness_ev 0.1991040318566451

PM7_Chemical_Potential_ev -4.9015

PM7_Electronigativity_ev 4.9015

PM7_Back_Donation_Energy_ev -1.255625

PM7_Electrophilicity_ev 2.3917075410652067

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

SMILES C1(=O)CCC2(C(C1)CCC3C2C(CC4(C3CCC4(C(C=O)O)O)C)O)C

Canonical_SMILES O=C[C@H]([C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)O

InChI 1/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h11-12,14-18,24-26H,3-10H2,1-2H3

InChI_3D 1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h11-12,14-18,24-26H,3-10H2,1-2H3/t12-,14+,15+,16+,17-,18-,19+,20+,21+/m1/s1

AuxInfo 1/0/N:19,20,6,7,3,8,5,9,4,10,21,11,1,12,13,15,2,14,17,18,16,26,22,24,23,25/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;;s6;;s8;;s4s6;s7;s8s12;s12;s10s14;s2s9;s5s11s14;s10s13s16;s17;s18;s2;d1;s2;s15;s16;d21;s2;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;s23;s24;s25;/rC:;4.0908,4.366,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;1.6123,2.3437,0;6.3461,4.3663,0;2.4619,4.9548,0;3.7085,4.0437,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;2.4257,2.9894,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.6163,5.6008,0;4.7675,5.5027,0;1.29,2.726,0;6.8384,4.2786,0;

Duplicates ChEBI732_t1;ChEBI167505_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI732_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI732_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI732_t1.sdf

Formula	C₂₁H₃₂O₅
MW	364.48
InChIKey	YBHSXXPZXOSQTP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	1.8599
PSA	94.83
MR	98.0084
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.21151
PM7_Total_Energy_ev	-4488.91674
PM7_Electronic_Energy_ev	-41409.87818
PM7_Dipole_Debye	2.62495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.924
PM7_LUMO_Energy_ev	0.121
PM7_COSMO_Area_square_ang	339.6
PM7_COSMO_Volue_cubic_ang	448.81
PM7_Electron_Affinity_ev	-0.121
PM7_Ionization_Energy_ev	9.924
PM7_Energy_Gap_ev	10.045
PM7_Global_Hardness_ev	5.0225
PM7_Global_Softness_ev	0.1991040318566451
PM7_Chemical_Potential_ev	-4.9015
PM7_Electronigativity_ev	4.9015
PM7_Back_Donation_Energy_ev	-1.255625
PM7_Electrophilicity_ev	2.3917075410652067
OPENEYE_Name	(2~{S})-2-[(5~{R},8~{S},9~{S},10~{S},11~{S},13~{S},14~{S},17~{R})-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-acetaldehyde
SMILES	C1(=O)CCC2(C(C1)CCC3C2C(CC4(C3CCC4(C(C=O)O)O)C)O)C
Canonical_SMILES	O=C[C@H]([C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)O
InChI	1/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h11-12,14-18,24-26H,3-10H2,1-2H3
InChI_3D	1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h11-12,14-18,24-26H,3-10H2,1-2H3/t12-,14+,15+,16+,17-,18-,19+,20+,21+/m1/s1
AuxInfo	1/0/N:19,20,6,7,3,8,5,9,4,10,21,11,1,12,13,15,2,14,17,18,16,26,22,24,23,25/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;;s6;;s8;;s4s6;s7;s8s12;s12;s10s14;s2s9;s5s11s14;s10s13s16;s17;s18;s2;d1;s2;s15;s16;d21;s2;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;s23;s24;s25;/rC:;4.0908,4.366,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;1.6123,2.3437,0;6.3461,4.3663,0;2.4619,4.9548,0;3.7085,4.0437,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;2.4257,2.9894,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.6163,5.6008,0;4.7675,5.5027,0;1.29,2.726,0;6.8384,4.2786,0;
Duplicates	ChEBI732_t1;ChEBI167505_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI732_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI732_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI732_t1.sdf