CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27832_t1 (7862)

Formula C₂₁H₃₂O₄

MW 348.48

InChIKey ANLRWCLLSYBBRA-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 5

Unbranched_Chain 2

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 2

logP 2.601

PSA 77.76

MR 97.3344

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.85691

PM7_Total_Energy_ev -4193.40887

PM7_Electronic_Energy_ev -37590.65401

PM7_Dipole_Debye 2.55374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.391

PM7_LUMO_Energy_ev 0.239

PM7_COSMO_Area_square_ang 341.6

PM7_COSMO_Volue_cubic_ang 439.31

PM7_Electron_Affinity_ev -0.239

PM7_Ionization_Energy_ev 9.391

PM7_Energy_Gap_ev 9.63

PM7_Global_Hardness_ev 4.815

PM7_Global_Softness_ev 0.20768431983385255

PM7_Chemical_Potential_ev -4.576

PM7_Electronigativity_ev 4.576

PM7_Back_Donation_Energy_ev -1.20375

PM7_Electrophilicity_ev 2.174431568016615

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

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4(C(C=O)O)O)C)C)O

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

InChI 1/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h3,12,14-18,23-25H,4-11H2,1-2H3

InChI_3D 1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h3,12,14-18,23-25H,4-11H2,1-2H3/t14-,15+,16-,17-,18+,19-,20-,21-/m0/s1

AuxInfo 1/0/N:19,20,1,4,8,7,6,9,11,10,5,21,2,15,12,13,14,3,16,18,17,25,23,22,24/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;;s8;s6;s7;s4;s7s12;s6s12;s5s8;s2s9s13;s3s10;s11s14s17;s16;s18;s3;s3;s15;s17;d21;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;/rC:2.6037,-.4989,0;1.7371,0,0;4.0908,4.366,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.8555,5.0105,0;-.5953,-1.6456,0;6.3461,4.3663,0;2.4619,4.9548,0;2.6036,-.9989,0;3.7085,4.0437,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;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;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;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;3.6163,5.6008,0;4.7675,5.5027,0;-1.0876,-1.7334,0;6.8384,4.2786,0;

Duplicates ChEBI27832_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27832_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27832_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27832_t1.sdf

Formula	C₂₁H₃₂O₄
MW	348.48
InChIKey	ANLRWCLLSYBBRA-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	5
Unbranched_Chain	2
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	2
logP	2.601
PSA	77.76
MR	97.3344
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.85691
PM7_Total_Energy_ev	-4193.40887
PM7_Electronic_Energy_ev	-37590.65401
PM7_Dipole_Debye	2.55374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.391
PM7_LUMO_Energy_ev	0.239
PM7_COSMO_Area_square_ang	341.6
PM7_COSMO_Volue_cubic_ang	439.31
PM7_Electron_Affinity_ev	-0.239
PM7_Ionization_Energy_ev	9.391
PM7_Energy_Gap_ev	9.63
PM7_Global_Hardness_ev	4.815
PM7_Global_Softness_ev	0.20768431983385255
PM7_Chemical_Potential_ev	-4.576
PM7_Electronigativity_ev	4.576
PM7_Back_Donation_Energy_ev	-1.20375
PM7_Electrophilicity_ev	2.174431568016615
OPENEYE_Name	(2~{S})-2-[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-acetaldehyde
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4(C(C=O)O)O)C)C)O
Canonical_SMILES	O=C[C@H]([C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)O
InChI	1/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h3,12,14-18,23-25H,4-11H2,1-2H3
InChI_3D	1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h3,12,14-18,23-25H,4-11H2,1-2H3/t14-,15+,16-,17-,18+,19-,20-,21-/m0/s1
AuxInfo	1/0/N:19,20,1,4,8,7,6,9,11,10,5,21,2,15,12,13,14,3,16,18,17,25,23,22,24/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;;s8;s6;s7;s4;s7s12;s6s12;s5s8;s2s9s13;s3s10;s11s14s17;s16;s18;s3;s3;s15;s17;d21;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;/rC:2.6037,-.4989,0;1.7371,0,0;4.0908,4.366,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.8555,5.0105,0;-.5953,-1.6456,0;6.3461,4.3663,0;2.4619,4.9548,0;2.6036,-.9989,0;3.7085,4.0437,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;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;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;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;3.6163,5.6008,0;4.7675,5.5027,0;-1.0876,-1.7334,0;6.8384,4.2786,0;
Duplicates	ChEBI27832_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27832_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27832_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27832_t1.sdf