CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28987 (8531)

Formula C₂₀H₃₀O₂

MW 302.46

InChIKey RSWGJHLUYNHPMX-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 4

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 3.95

logP 5.2062

PSA 37.3

MR 92.2158

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.87207

PM7_Total_Energy_ev -3453.39668

PM7_Electronic_Energy_ev -29641.696

PM7_Dipole_Debye 3.18393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.55

PM7_LUMO_Energy_ev 0.448

PM7_COSMO_Area_square_ang 326.66

PM7_COSMO_Volue_cubic_ang 401.01

PM7_Electron_Affinity_ev -0.448

PM7_Ionization_Energy_ev 8.55

PM7_Energy_Gap_ev 8.998

PM7_Global_Hardness_ev 4.499

PM7_Global_Softness_ev 0.2222716159146477

PM7_Chemical_Potential_ev -4.051

PM7_Electronigativity_ev 4.051

PM7_Back_Donation_Energy_ev -1.12475

PM7_Electrophilicity_ev 1.8238054012002667

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

SMILES C1=C(CCC2C1=CCC3C2(CCCC3(C(=O)O)C)C)C(C)C

Canonical_SMILES CC(C1=CC2=CC[C@@H]3[C@]([C@H]2CC1)(C)CCC[C@@]3(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/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(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/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1

AuxInfo 1/1/N:18,19,17,16,9,7,2,8,6,11,10,1,20,4,3,12,13,5,15,14,21,22/E:(1,2)(21,22)/F:18,19,17,16,9,7,2,8,6,11,10,1,20,4,3,12,13,5,15,14,22,21/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;;s2;s4;s7;;s9;s9;s3s8;s6;s5s10s13;s11s12s13;s14;s15;;;s4s18s19;d5;s5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s22;/rC:.5098,.866,0;2.0203,1.7335,0;1.5098,.8605,0;;6.1842,1.4479,0;3.0288,1.7326,0;.4981,-.8737,0;1.5058,-.8814,0;4.5328,-.9029,0;5.0414,-.0275,0;3.5212,-.8973,0;2.0078,-.0133,0;3.5288,.8513,0;4.5383,.8534,0;3.0202,-.024,0;4.2347,2.5769,0;2.526,.8453,0;-.993,1.0069,0;-2,.0139,0;-1,.007,0;6.3603,2.4323,0;6.9487,.8033,0;.2628,1.3007,0;1.7717,2.1673,0;2.9435,2.2253,0;3.4995,1.9011,0;.5815,-1.3667,0;.0272,-1.0418,0;1.9751,-1.0538,0;1.4164,-1.3733,0;5.002,-1.0756,0;4.4437,-1.3949,0;5.4257,.2923,0;5.4233,-.3502,0;3.6058,-1.3901,0;3.0507,-1.0666,0;1.5078,-.0117,0;3.7786,.4182,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;-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 ChEBI28987

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28987.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28987.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28987.sdf

Formula	C₂₀H₃₀O₂
MW	302.46
InChIKey	RSWGJHLUYNHPMX-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	4
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	3.95
logP	5.2062
PSA	37.3
MR	92.2158
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.87207
PM7_Total_Energy_ev	-3453.39668
PM7_Electronic_Energy_ev	-29641.696
PM7_Dipole_Debye	3.18393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.55
PM7_LUMO_Energy_ev	0.448
PM7_COSMO_Area_square_ang	326.66
PM7_COSMO_Volue_cubic_ang	401.01
PM7_Electron_Affinity_ev	-0.448
PM7_Ionization_Energy_ev	8.55
PM7_Energy_Gap_ev	8.998
PM7_Global_Hardness_ev	4.499
PM7_Global_Softness_ev	0.2222716159146477
PM7_Chemical_Potential_ev	-4.051
PM7_Electronigativity_ev	4.051
PM7_Back_Donation_Energy_ev	-1.12475
PM7_Electrophilicity_ev	1.8238054012002667
OPENEYE_Name	(1~{R},4~{a}~{R},4~{b}~{R},10~{a}~{R})-7-isopropyl-1,4~{a}-dimethyl-2,3,4,4~{b},5,6,10,10~{a}-octahydrophenanthrene-1-carboxylic acid
SMILES	C1=C(CCC2C1=CCC3C2(CCCC3(C(=O)O)C)C)C(C)C
Canonical_SMILES	CC(C1=CC2=CC[C@@H]3[C@]([C@H]2CC1)(C)CCC[C@@]3(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/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(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/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
AuxInfo	1/1/N:18,19,17,16,9,7,2,8,6,11,10,1,20,4,3,12,13,5,15,14,21,22/E:(1,2)(21,22)/F:18,19,17,16,9,7,2,8,6,11,10,1,20,4,3,12,13,5,15,14,22,21/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;;s2;s4;s7;;s9;s9;s3s8;s6;s5s10s13;s11s12s13;s14;s15;;;s4s18s19;d5;s5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s22;/rC:.5098,.866,0;2.0203,1.7335,0;1.5098,.8605,0;;6.1842,1.4479,0;3.0288,1.7326,0;.4981,-.8737,0;1.5058,-.8814,0;4.5328,-.9029,0;5.0414,-.0275,0;3.5212,-.8973,0;2.0078,-.0133,0;3.5288,.8513,0;4.5383,.8534,0;3.0202,-.024,0;4.2347,2.5769,0;2.526,.8453,0;-.993,1.0069,0;-2,.0139,0;-1,.007,0;6.3603,2.4323,0;6.9487,.8033,0;.2628,1.3007,0;1.7717,2.1673,0;2.9435,2.2253,0;3.4995,1.9011,0;.5815,-1.3667,0;.0272,-1.0418,0;1.9751,-1.0538,0;1.4164,-1.3733,0;5.002,-1.0756,0;4.4437,-1.3949,0;5.4257,.2923,0;5.4233,-.3502,0;3.6058,-1.3901,0;3.0507,-1.0666,0;1.5078,-.0117,0;3.7786,.4182,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;-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	ChEBI28987
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28987.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28987.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28987.sdf