CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182062_s0 (97352)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey DYNISIGUMYFVJW-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 4.177

PSA 57.53

MR 93.3776

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.7828

PM7_Total_Energy_ev -3748.34739

PM7_Electronic_Energy_ev -33183.07995

PM7_Dipole_Debye 3.42235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.579

PM7_LUMO_Energy_ev 0.392

PM7_COSMO_Area_square_ang 321.51

PM7_COSMO_Volue_cubic_ang 413.01

PM7_Electron_Affinity_ev -0.392

PM7_Ionization_Energy_ev 8.579

PM7_Energy_Gap_ev 8.971

PM7_Global_Hardness_ev 4.4855

PM7_Global_Softness_ev 0.22294058633374206

PM7_Chemical_Potential_ev -4.0935

PM7_Electronigativity_ev 4.0935

PM7_Back_Donation_Energy_ev -1.121375

PM7_Electrophilicity_ev 1.867878971129194

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

SMILES C1=C(C(CC2C1=CCC3C2(CCCC3(C(=O)O)C)C)O)C(C)C

Canonical_SMILES CC(C1=CC2=CC[C@H]3[C@]([C@H]2C[C@@H]1O)(C)CCC[C@@]3(C)C(=O)O)C

InChI 1/C20H30O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15-17,21H,5,7-9,11H2,1-4H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H30O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15-17,21H,5,7-9,11H2,1-4H3,(H,22,23)/t15-,16-,17-,19+,20+/m0/s1

AuxInfo 1/1/N:18,19,17,16,7,2,6,9,8,1,10,20,3,4,11,12,13,5,15,14,23,21,22/E:(1,2)(22,23)/F:18,19,17,16,7,2,6,9,8,1,10,20,3,4,11,12,13,5,15,14,23,22,21/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;;s2;;s7;s7;;s3s10;s4s10;s6;s5s8s13;s9s11s13;s14;s15;;;s4s18s19;d5;s5;s12;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s22;s23;/rC:.5098,.866,0;2.0203,1.7335,0;1.5098,.8605,0;;6.1842,1.4479,0;3.0288,1.7326,0;4.5328,-.9029,0;5.0414,-.0275,0;3.5212,-.8973,0;1.5058,-.8814,0;2.0078,-.0133,0;.4981,-.8737,0;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;.7901,-2.5992,0;.2628,1.3007,0;1.7717,2.1673,0;2.9435,2.2253,0;3.4995,1.9011,0;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;1.9751,-1.0538,0;1.4164,-1.3733,0;1.5078,-.0117,0;.0272,-1.0418,0;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;.4048,-2.9179,0;

Duplicates ChEBI182062_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182062_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182062_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182062_s0.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	DYNISIGUMYFVJW-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	4.177
PSA	57.53
MR	93.3776
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.7828
PM7_Total_Energy_ev	-3748.34739
PM7_Electronic_Energy_ev	-33183.07995
PM7_Dipole_Debye	3.42235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.579
PM7_LUMO_Energy_ev	0.392
PM7_COSMO_Area_square_ang	321.51
PM7_COSMO_Volue_cubic_ang	413.01
PM7_Electron_Affinity_ev	-0.392
PM7_Ionization_Energy_ev	8.579
PM7_Energy_Gap_ev	8.971
PM7_Global_Hardness_ev	4.4855
PM7_Global_Softness_ev	0.22294058633374206
PM7_Chemical_Potential_ev	-4.0935
PM7_Electronigativity_ev	4.0935
PM7_Back_Donation_Energy_ev	-1.121375
PM7_Electrophilicity_ev	1.867878971129194
OPENEYE_Name	(1~{R},4~{a}~{R},4~{b}~{R},6~{S},10~{a}~{S})-6-hydroxy-7-isopropyl-1,4~{a}-dimethyl-2,3,4,4~{b},5,6,10,10~{a}-octahydrophenanthrene-1-carboxylic acid
SMILES	C1=C(C(CC2C1=CCC3C2(CCCC3(C(=O)O)C)C)O)C(C)C
Canonical_SMILES	CC(C1=CC2=CC[C@H]3[C@]([C@H]2C[C@@H]1O)(C)CCC[C@@]3(C)C(=O)O)C
InChI	1/C20H30O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15-17,21H,5,7-9,11H2,1-4H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H30O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15-17,21H,5,7-9,11H2,1-4H3,(H,22,23)/t15-,16-,17-,19+,20+/m0/s1
AuxInfo	1/1/N:18,19,17,16,7,2,6,9,8,1,10,20,3,4,11,12,13,5,15,14,23,21,22/E:(1,2)(22,23)/F:18,19,17,16,7,2,6,9,8,1,10,20,3,4,11,12,13,5,15,14,23,22,21/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;;s2;;s7;s7;;s3s10;s4s10;s6;s5s8s13;s9s11s13;s14;s15;;;s4s18s19;d5;s5;s12;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s22;s23;/rC:.5098,.866,0;2.0203,1.7335,0;1.5098,.8605,0;;6.1842,1.4479,0;3.0288,1.7326,0;4.5328,-.9029,0;5.0414,-.0275,0;3.5212,-.8973,0;1.5058,-.8814,0;2.0078,-.0133,0;.4981,-.8737,0;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;.7901,-2.5992,0;.2628,1.3007,0;1.7717,2.1673,0;2.9435,2.2253,0;3.4995,1.9011,0;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;1.9751,-1.0538,0;1.4164,-1.3733,0;1.5078,-.0117,0;.0272,-1.0418,0;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;.4048,-2.9179,0;
Duplicates	ChEBI182062_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182062_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182062_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182062_s0.sdf