CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI771 (191)

Formula C₂₁H₃₂O₃

MW 332.48

InChIKey ZAKJZPQDUPCXSD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 3.4861

PSA 57.53

MR 96.1346

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.34086

PM7_Total_Energy_ev -3898.66729

PM7_Electronic_Energy_ev -34673.72197

PM7_Dipole_Debye 1.65017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.406

PM7_LUMO_Energy_ev 0.779

PM7_COSMO_Area_square_ang 341.72

PM7_COSMO_Volue_cubic_ang 432.24

PM7_Electron_Affinity_ev -0.779

PM7_Ionization_Energy_ev 9.406

PM7_Energy_Gap_ev 10.185

PM7_Global_Hardness_ev 5.0925

PM7_Global_Softness_ev 0.19636720667648502

PM7_Chemical_Potential_ev -4.3135

PM7_Electronigativity_ev 4.3135

PM7_Back_Donation_Energy_ev -1.273125

PM7_Electrophilicity_ev 1.8268318360333824

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

SMILES C1=C2CC(CCC2(C3CCC4(C(C(CC4C3C1)O)C(=O)C)C)C)O

Canonical_SMILES O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]([C@@H]2C(=O)C)O)C)C1)C

InChI 1/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3

InChI_3D 1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21-/m0/s1

AuxInfo 1/0/N:19,20,21,1,4,7,6,8,9,5,10,3,2,15,12,13,14,16,11,17,18,22,23,24/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s7;s6;;s3;s4;s6s12;s10s12;s5s7;s10s11;s2s8s13;s9s11s14;s3;s17;s18;d3;s15;s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s24;/rC:2.6037,-.4989,0;1.7371,0,0;4.0908,4.366,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;6.0915,1.5061,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;6.0928,2.5162,0;1.7358,1.0056,0;4.349,2.5184,0;4.4308,5.3064,0;.8686,.5076,0;5.2163,2.0206,0;3.1064,4.1901,0;-.5953,-1.6456,0;6.6986,4.158,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;5.5408,3.4103,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-.4925,.0863,0;6.585,2.428,0;4.901,5.1365,0;3.9606,5.4764,0;4.6007,5.7767,0;.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;-1.0876,-1.7334,0;7.1914,4.2426,0;

Duplicates ChEBI771;ChEBI192102_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI771.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI771.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI771.sdf

Formula	C₂₁H₃₂O₃
MW	332.48
InChIKey	ZAKJZPQDUPCXSD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	3.4861
PSA	57.53
MR	96.1346
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.34086
PM7_Total_Energy_ev	-3898.66729
PM7_Electronic_Energy_ev	-34673.72197
PM7_Dipole_Debye	1.65017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.406
PM7_LUMO_Energy_ev	0.779
PM7_COSMO_Area_square_ang	341.72
PM7_COSMO_Volue_cubic_ang	432.24
PM7_Electron_Affinity_ev	-0.779
PM7_Ionization_Energy_ev	9.406
PM7_Energy_Gap_ev	10.185
PM7_Global_Hardness_ev	5.0925
PM7_Global_Softness_ev	0.19636720667648502
PM7_Chemical_Potential_ev	-4.3135
PM7_Electronigativity_ev	4.3135
PM7_Back_Donation_Energy_ev	-1.273125
PM7_Electrophilicity_ev	1.8268318360333824
OPENEYE_Name	1-[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},16~{R},17~{R})-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES	C1=C2CC(CCC2(C3CCC4(C(C(CC4C3C1)O)C(=O)C)C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]([C@@H]2C(=O)C)O)C)C1)C
InChI	1/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3
InChI_3D	1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21-/m0/s1
AuxInfo	1/0/N:19,20,21,1,4,7,6,8,9,5,10,3,2,15,12,13,14,16,11,17,18,22,23,24/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s7;s6;;s3;s4;s6s12;s10s12;s5s7;s10s11;s2s8s13;s9s11s14;s3;s17;s18;d3;s15;s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s24;/rC:2.6037,-.4989,0;1.7371,0,0;4.0908,4.366,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;6.0915,1.5061,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;6.0928,2.5162,0;1.7358,1.0056,0;4.349,2.5184,0;4.4308,5.3064,0;.8686,.5076,0;5.2163,2.0206,0;3.1064,4.1901,0;-.5953,-1.6456,0;6.6986,4.158,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;5.5408,3.4103,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-.4925,.0863,0;6.585,2.428,0;4.901,5.1365,0;3.9606,5.4764,0;4.6007,5.7767,0;.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;-1.0876,-1.7334,0;7.1914,4.2426,0;
Duplicates	ChEBI771;ChEBI192102_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI771.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI771.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI771.sdf