CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8277 (3708)

Formula C₁₇H₂₂O₃

MW 274.36

InChIKey VJILEYKNALCDDV-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.4871

PSA 57.53

MR 78.8268

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.66284

PM7_Total_Energy_ev -3272.16419

PM7_Electronic_Energy_ev -25361.77674

PM7_Dipole_Debye 1.70541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev 0.1

PM7_COSMO_Area_square_ang 278.71

PM7_COSMO_Volue_cubic_ang 337.68

PM7_Electron_Affinity_ev -0.1

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 8.984

PM7_Global_Hardness_ev 4.492

PM7_Global_Softness_ev 0.2226179875333927

PM7_Chemical_Potential_ev -4.392

PM7_Electronigativity_ev 4.392

PM7_Back_Donation_Energy_ev -1.123

PM7_Electrophilicity_ev 2.147113089937667

OPENEYE_Name (1~{S},4~{a}~{S},10~{a}~{R})-6-hydroxy-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylic acid

SMILES c1cc(cc2c1CCC3C2(CCCC3(C(=O)O)C)C)O

Canonical_SMILES Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)O

InChI 1/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1

AuxInfo 1/1/N:16,17,10,1,8,2,9,11,12,3,4,6,5,13,7,14,15,19,18,20/E:(19,20)/F:16,17,10,1,8,2,9,11,12,3,4,6,5,13,7,14,15,19,20,18/rA:42cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s8;;s10;s10;s9;s5s11s13;s7s12s13;s14;s15;d7;s6;s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s19;s20;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.1842,1.4479,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;6.3603,2.4323,0;-.0076,-1.7364,0;6.9487,.8033,0;.2628,1.3007,0;-.5,.0035,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7787,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;.2396,-2.1711,0;7.419,.9732,0;

Duplicates ChEBI8277

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8277.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8277.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8277.sdf

Formula	C₁₇H₂₂O₃
MW	274.36
InChIKey	VJILEYKNALCDDV-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.4871
PSA	57.53
MR	78.8268
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.66284
PM7_Total_Energy_ev	-3272.16419
PM7_Electronic_Energy_ev	-25361.77674
PM7_Dipole_Debye	1.70541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	0.1
PM7_COSMO_Area_square_ang	278.71
PM7_COSMO_Volue_cubic_ang	337.68
PM7_Electron_Affinity_ev	-0.1
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	8.984
PM7_Global_Hardness_ev	4.492
PM7_Global_Softness_ev	0.2226179875333927
PM7_Chemical_Potential_ev	-4.392
PM7_Electronigativity_ev	4.392
PM7_Back_Donation_Energy_ev	-1.123
PM7_Electrophilicity_ev	2.147113089937667
OPENEYE_Name	(1~{S},4~{a}~{S},10~{a}~{R})-6-hydroxy-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylic acid
SMILES	c1cc(cc2c1CCC3C2(CCCC3(C(=O)O)C)C)O
Canonical_SMILES	Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)O
InChI	1/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1
AuxInfo	1/1/N:16,17,10,1,8,2,9,11,12,3,4,6,5,13,7,14,15,19,18,20/E:(19,20)/F:16,17,10,1,8,2,9,11,12,3,4,6,5,13,7,14,15,19,20,18/rA:42cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s8;;s10;s10;s9;s5s11s13;s7s12s13;s14;s15;d7;s6;s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s19;s20;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.1842,1.4479,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;6.3603,2.4323,0;-.0076,-1.7364,0;6.9487,.8033,0;.2628,1.3007,0;-.5,.0035,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7787,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;.2396,-2.1711,0;7.419,.9732,0;
Duplicates	ChEBI8277
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8277.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8277.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8277.sdf