CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17525 (6439)

Formula C₁₉H₂₈O₄

MW 320.43

InChIKey KMUJXIPRPXRPTP-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 3.334

PSA 74.6

MR 89.5426

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.48713

PM7_Total_Energy_ev -3894.64808

PM7_Electronic_Energy_ev -31978.85908

PM7_Dipole_Debye 5.45862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.862

PM7_LUMO_Energy_ev -0.12

PM7_COSMO_Area_square_ang 331.23

PM7_COSMO_Volue_cubic_ang 406.28

PM7_Electron_Affinity_ev 0.12

PM7_Ionization_Energy_ev 9.862

PM7_Energy_Gap_ev 9.742

PM7_Global_Hardness_ev 4.871

PM7_Global_Softness_ev 0.20529665366454528

PM7_Chemical_Potential_ev -4.991

PM7_Electronigativity_ev 4.991

PM7_Back_Donation_Energy_ev -1.21775

PM7_Electrophilicity_ev 2.556978135906385

OPENEYE_Name 3-[(1~{S},2~{S},4~{a}~{S},4~{b}~{R},10~{a}~{R})-2-hydroxy-2,4~{b}-dimethyl-7-oxo-3,4,4~{a},5,6,9,10,10~{a}-octahydro-1~{H}-phenanthren-1-yl]propanoic acid

SMILES C1=C2CCC3C(C2(CCC1=O)C)CCC(C3CCC(=O)O)(C)O

Canonical_SMILES OC(=O)CC[C@H]1[C@@H]2CCC3=CC(=O)CC[C@@]3([C@H]2CC[C@]1(C)O)C

InChI 1/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/t14-,15+,16+,18+,19+/m1/s1

AuxInfo 1/1/N:16,17,5,7,19,18,6,9,8,10,1,2,3,11,12,13,4,14,15,20,21,22,23/E:(21,22)/F:16,17,5,7,19,18,6,9,8,10,1,2,3,11,12,13,4,14,15,20,22,21,23/rA:51cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;s7;s9s11;s11;s2s8s12;s10s13;s14;s15;s4;s13s18;d3;d4;s4;s15;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;s23;/rC:.5098,.866,0;1.5098,.8605,0;;3.8878,4.5465,0;2.0203,1.7335,0;.4981,-.8737,0;3.0288,1.7326,0;1.5058,-.8814,0;3.5212,-.8973,0;4.5328,-.9029,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.0078,-.0133,0;5.0414,-.0275,0;1.0078,-.0102,0;6.3865,1.092,0;4.0612,3.5617,0;4.2347,2.5769,0;-1,.007,0;4.6539,5.1892,0;2.9481,4.8887,0;6.3782,-1.1569,0;.2628,1.3007,0;1.5511,1.9064,0;2.1083,2.2257,0;.5815,-1.3667,0;.0272,-1.0418,0;2.9435,2.2253,0;3.4995,1.9011,0;1.9751,-1.0538,0;1.4164,-1.3733,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.7786,.4182,0;2.7731,.4107,0;5.0086,1.0233,0;1.0062,-.5102,0;1.0094,.4898,0;.5078,-.0086,0;6.7064,.7076,0;6.0667,1.4763,0;6.7708,1.4118,0;4.5537,3.6484,0;3.5688,3.475,0;3.7423,2.4901,0;4.7271,2.6636,0;2.8614,5.3811,0;6.8486,-.9875,0;

Duplicates ChEBI17525

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17525.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17525.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17525.sdf

Formula	C₁₉H₂₈O₄
MW	320.43
InChIKey	KMUJXIPRPXRPTP-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	3.334
PSA	74.6
MR	89.5426
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.48713
PM7_Total_Energy_ev	-3894.64808
PM7_Electronic_Energy_ev	-31978.85908
PM7_Dipole_Debye	5.45862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.862
PM7_LUMO_Energy_ev	-0.12
PM7_COSMO_Area_square_ang	331.23
PM7_COSMO_Volue_cubic_ang	406.28
PM7_Electron_Affinity_ev	0.12
PM7_Ionization_Energy_ev	9.862
PM7_Energy_Gap_ev	9.742
PM7_Global_Hardness_ev	4.871
PM7_Global_Softness_ev	0.20529665366454528
PM7_Chemical_Potential_ev	-4.991
PM7_Electronigativity_ev	4.991
PM7_Back_Donation_Energy_ev	-1.21775
PM7_Electrophilicity_ev	2.556978135906385
OPENEYE_Name	3-[(1~{S},2~{S},4~{a}~{S},4~{b}~{R},10~{a}~{R})-2-hydroxy-2,4~{b}-dimethyl-7-oxo-3,4,4~{a},5,6,9,10,10~{a}-octahydro-1~{H}-phenanthren-1-yl]propanoic acid
SMILES	C1=C2CCC3C(C2(CCC1=O)C)CCC(C3CCC(=O)O)(C)O
Canonical_SMILES	OC(=O)CC[C@H]1[C@@H]2CCC3=CC(=O)CC[C@@]3([C@H]2CC[C@]1(C)O)C
InChI	1/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/t14-,15+,16+,18+,19+/m1/s1
AuxInfo	1/1/N:16,17,5,7,19,18,6,9,8,10,1,2,3,11,12,13,4,14,15,20,21,22,23/E:(21,22)/F:16,17,5,7,19,18,6,9,8,10,1,2,3,11,12,13,4,14,15,20,22,21,23/rA:51cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;s7;s9s11;s11;s2s8s12;s10s13;s14;s15;s4;s13s18;d3;d4;s4;s15;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;s23;/rC:.5098,.866,0;1.5098,.8605,0;;3.8878,4.5465,0;2.0203,1.7335,0;.4981,-.8737,0;3.0288,1.7326,0;1.5058,-.8814,0;3.5212,-.8973,0;4.5328,-.9029,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.0078,-.0133,0;5.0414,-.0275,0;1.0078,-.0102,0;6.3865,1.092,0;4.0612,3.5617,0;4.2347,2.5769,0;-1,.007,0;4.6539,5.1892,0;2.9481,4.8887,0;6.3782,-1.1569,0;.2628,1.3007,0;1.5511,1.9064,0;2.1083,2.2257,0;.5815,-1.3667,0;.0272,-1.0418,0;2.9435,2.2253,0;3.4995,1.9011,0;1.9751,-1.0538,0;1.4164,-1.3733,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.7786,.4182,0;2.7731,.4107,0;5.0086,1.0233,0;1.0062,-.5102,0;1.0094,.4898,0;.5078,-.0086,0;6.7064,.7076,0;6.0667,1.4763,0;6.7708,1.4118,0;4.5537,3.6484,0;3.5688,3.475,0;3.7423,2.4901,0;4.7271,2.6636,0;2.8614,5.3811,0;6.8486,-.9875,0;
Duplicates	ChEBI17525
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17525.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17525.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17525.sdf