CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29660 (8762)

Formula C₂₀H₃₀O₂

MW 302.46

InChIKey MLBYBBUZURKHAW-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 5.3503

PSA 37.3

MR 92.2158

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.19943

PM7_Total_Energy_ev -3453.50114

PM7_Electronic_Energy_ev -29569.06753

PM7_Dipole_Debye 2.39082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.293

PM7_LUMO_Energy_ev 0.618

PM7_COSMO_Area_square_ang 328.04

PM7_COSMO_Volue_cubic_ang 402.82

PM7_Electron_Affinity_ev -0.618

PM7_Ionization_Energy_ev 8.293

PM7_Energy_Gap_ev 8.911

PM7_Global_Hardness_ev 4.4555

PM7_Global_Softness_ev 0.22444170126809562

PM7_Chemical_Potential_ev -3.8375

PM7_Electronigativity_ev 3.8375

PM7_Back_Donation_Energy_ev -1.113875

PM7_Electrophilicity_ev 1.652609836157558

OPENEYE_Name (1~{R},4~{a}~{S},10~{a}~{R})-7-isopropyl-1,4~{a}-dimethyl-2,3,4,5,6,9,10,10~{a}-octahydrophenanthrene-1-carboxylic acid

SMILES C1=C(CCC2=C1CCC3C2(CCCC3(C(=O)O)C)C)C(C)C

Canonical_SMILES CC(C1=CC2=C(CC1)[C@@]1(C)CCC[C@@]([C@@H]1CC2)(C)C(=O)O)C

InChI 1/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17H,5-11H2,1-4H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17H,5-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1

AuxInfo 1/1/N:18,19,16,17,10,8,6,7,9,11,12,1,20,4,2,3,13,5,14,15,21,22/E:(1,2)(21,22)/F:18,19,16,17,10,8,6,7,9,11,12,1,20,4,2,3,13,5,14,15,22,21/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;;s2;s3;s4s7;s6;;s10;s10;s9;s3s11s13;s5s12s13;s14;s15;;;s4s18s19;d5;s5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s22;/rC:.5098,.866,0;1.5098,.8605,0;2.0078,-.0133,0;;6.1842,1.4479,0;2.0203,1.7335,0;1.5058,-.8814,0;.4981,-.8737,0;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;-.993,1.0069,0;-2,.0139,0;-1,.007,0;6.3603,2.4323,0;6.9487,.8033,0;.2628,1.3007,0;1.5511,1.9064,0;2.1083,2.2257,0;1.9751,-1.0538,0;1.4164,-1.3733,0;.5815,-1.3667,0;.0272,-1.0418,0;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;3.7786,.4182,0;2.9607,1.0924,0;2.0913,.5982,0;2.2789,1.28,0;3.7423,2.4901,0;4.148,3.0693,0;4.7271,2.6636,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-2.0034,-.4861,0;-1.9965,.5139,0;-2.4999,.0174,0;-1.0035,-.493,0;7.419,.9732,0;

Duplicates ChEBI29660

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29660.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29660.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29660.sdf

Formula	C₂₀H₃₀O₂
MW	302.46
InChIKey	MLBYBBUZURKHAW-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	5.3503
PSA	37.3
MR	92.2158
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.19943
PM7_Total_Energy_ev	-3453.50114
PM7_Electronic_Energy_ev	-29569.06753
PM7_Dipole_Debye	2.39082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.293
PM7_LUMO_Energy_ev	0.618
PM7_COSMO_Area_square_ang	328.04
PM7_COSMO_Volue_cubic_ang	402.82
PM7_Electron_Affinity_ev	-0.618
PM7_Ionization_Energy_ev	8.293
PM7_Energy_Gap_ev	8.911
PM7_Global_Hardness_ev	4.4555
PM7_Global_Softness_ev	0.22444170126809562
PM7_Chemical_Potential_ev	-3.8375
PM7_Electronigativity_ev	3.8375
PM7_Back_Donation_Energy_ev	-1.113875
PM7_Electrophilicity_ev	1.652609836157558
OPENEYE_Name	(1~{R},4~{a}~{S},10~{a}~{R})-7-isopropyl-1,4~{a}-dimethyl-2,3,4,5,6,9,10,10~{a}-octahydrophenanthrene-1-carboxylic acid
SMILES	C1=C(CCC2=C1CCC3C2(CCCC3(C(=O)O)C)C)C(C)C
Canonical_SMILES	CC(C1=CC2=C(CC1)[C@@]1(C)CCC[C@@]([C@@H]1CC2)(C)C(=O)O)C
InChI	1/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17H,5-11H2,1-4H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17H,5-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1
AuxInfo	1/1/N:18,19,16,17,10,8,6,7,9,11,12,1,20,4,2,3,13,5,14,15,21,22/E:(1,2)(21,22)/F:18,19,16,17,10,8,6,7,9,11,12,1,20,4,2,3,13,5,14,15,22,21/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;;s2;s3;s4s7;s6;;s10;s10;s9;s3s11s13;s5s12s13;s14;s15;;;s4s18s19;d5;s5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s22;/rC:.5098,.866,0;1.5098,.8605,0;2.0078,-.0133,0;;6.1842,1.4479,0;2.0203,1.7335,0;1.5058,-.8814,0;.4981,-.8737,0;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;-.993,1.0069,0;-2,.0139,0;-1,.007,0;6.3603,2.4323,0;6.9487,.8033,0;.2628,1.3007,0;1.5511,1.9064,0;2.1083,2.2257,0;1.9751,-1.0538,0;1.4164,-1.3733,0;.5815,-1.3667,0;.0272,-1.0418,0;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;3.7786,.4182,0;2.9607,1.0924,0;2.0913,.5982,0;2.2789,1.28,0;3.7423,2.4901,0;4.148,3.0693,0;4.7271,2.6636,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-2.0034,-.4861,0;-1.9965,.5139,0;-2.4999,.0174,0;-1.0035,-.493,0;7.419,.9732,0;
Duplicates	ChEBI29660
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29660.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29660.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29660.sdf