CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27771 (7812)

Formula C₁₉H₂₈O₃

MW 304.43

InChIKey QQIVKFZWLZJXJT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

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 1.57

logP 2.85

PSA 57.53

MR 86.5206

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.76221

PM7_Total_Energy_ev -3598.55799

PM7_Electronic_Energy_ev -30180.36952

PM7_Dipole_Debye 2.10664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.456

PM7_LUMO_Energy_ev 0.392

PM7_COSMO_Area_square_ang 311.68

PM7_COSMO_Volue_cubic_ang 387.51

PM7_Electron_Affinity_ev -0.392

PM7_Ionization_Energy_ev 9.456

PM7_Energy_Gap_ev 9.848

PM7_Global_Hardness_ev 4.924

PM7_Global_Softness_ev 0.20308692120227456

PM7_Chemical_Potential_ev -4.532

PM7_Electronigativity_ev 4.532

PM7_Back_Donation_Energy_ev -1.231

PM7_Electrophilicity_ev 2.0856035743298134

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

SMILES C1=C2CC(CCC2(C3CCC4(C(=O)C(CC4C3C1)O)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](C2=O)O)C)C1)C

InChI 1/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3

InChI_3D 1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1

AuxInfo 1/0/N:18,19,1,4,7,6,8,9,5,10,2,15,12,13,14,11,3,16,17,22,21,20/rA:50cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s7;s6;;s3s10;s4;s6s12;s10s12;s5s7;s2s8s13;s3s9s14;s16;s17;d3;s11;s15;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s21;s22;/rC:2.6037,-.4989,0;1.7371,0,0;5.2187,3.0279,0;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;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;5.2185,4.0279,0;6.439,3.4544,0;-.5953,-1.6456,0;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;6.585,2.428,0;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;6.9318,3.539,0;-1.0876,-1.7334,0;

Duplicates ChEBI27771;ChEBI168395;ChEBI177256_s0;ChEBI191483

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27771.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27771.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27771.sdf

Formula	C₁₉H₂₈O₃
MW	304.43
InChIKey	QQIVKFZWLZJXJT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
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	1.57
logP	2.85
PSA	57.53
MR	86.5206
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.76221
PM7_Total_Energy_ev	-3598.55799
PM7_Electronic_Energy_ev	-30180.36952
PM7_Dipole_Debye	2.10664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.456
PM7_LUMO_Energy_ev	0.392
PM7_COSMO_Area_square_ang	311.68
PM7_COSMO_Volue_cubic_ang	387.51
PM7_Electron_Affinity_ev	-0.392
PM7_Ionization_Energy_ev	9.456
PM7_Energy_Gap_ev	9.848
PM7_Global_Hardness_ev	4.924
PM7_Global_Softness_ev	0.20308692120227456
PM7_Chemical_Potential_ev	-4.532
PM7_Electronigativity_ev	4.532
PM7_Back_Donation_Energy_ev	-1.231
PM7_Electrophilicity_ev	2.0856035743298134
OPENEYE_Name	(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S},16~{R})-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILES	C1=C2CC(CCC2(C3CCC4(C(=O)C(CC4C3C1)O)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](C2=O)O)C)C1)C
InChI	1/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3
InChI_3D	1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1
AuxInfo	1/0/N:18,19,1,4,7,6,8,9,5,10,2,15,12,13,14,11,3,16,17,22,21,20/rA:50cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s7;s6;;s3s10;s4;s6s12;s10s12;s5s7;s2s8s13;s3s9s14;s16;s17;d3;s11;s15;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s21;s22;/rC:2.6037,-.4989,0;1.7371,0,0;5.2187,3.0279,0;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;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;5.2185,4.0279,0;6.439,3.4544,0;-.5953,-1.6456,0;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;6.585,2.428,0;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;6.9318,3.539,0;-1.0876,-1.7334,0;
Duplicates	ChEBI27771;ChEBI168395;ChEBI177256_s0;ChEBI191483
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27771.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27771.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27771.sdf