CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8904_t1 (3997)

Formula C₂₀H₂₇O₃

MW 315.43

InChIKey XBJOAZYNSZDFSF-CXPOCWOENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 4.5293

PSA 54.37

MR 92.4158

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.92587

PM7_Total_Energy_ev -3709.35072

PM7_Electronic_Energy_ev -31342.52298

PM7_Dipole_Debye 12.01086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.345

PM7_LUMO_Energy_ev 2.921

PM7_COSMO_Area_square_ang 325.87

PM7_COSMO_Volue_cubic_ang 401.15

PM7_Electron_Affinity_ev -2.921

PM7_Ionization_Energy_ev 4.345

PM7_Energy_Gap_ev 7.266

PM7_Global_Hardness_ev 3.633

PM7_Global_Softness_ev 0.2752546105147261

PM7_Chemical_Potential_ev -0.712

PM7_Electronigativity_ev 0.712

PM7_Back_Donation_Energy_ev -0.90825

PM7_Electrophilicity_ev 0.06976933663638867

OPENEYE_Name (4~{b}~{S},8~{a}~{S})-2-isopropyl-4~{b},8,8-trimethyl-3,4-dioxo-5,6,7,8~{a},9,10-hexahydrophenanthren-1-olate

SMILES C12=C(C(=O)C(=O)C(=C1[O-])C(C)C)C3(CCCC(C3CC2)(C)C)C

Canonical_SMILES O=C1C(=O)C(=C(C2=C1[C@@]1(C)CCCC([C@@H]1CC2)(C)C)O)C(C)C

InChI 1/C20H28O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h11,13,21H,6-10H2,1-5H3/p-1/fC20H27O3/h21h/q-1

InChI_3D 1S/C20H28O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h11,13,21H,6-10H2,1-5H3/t13-,20-/m0/s1

AuxInfo 1/1/N:18,19,16,17,15,9,7,8,11,10,20,1,12,3,2,5,4,6,14,13,21,23,22/E:(1,2)(3,4)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2s4;s1;s7;;s9;s9;s8;s2s10s12;s11s12;s13;s14;s14;;;s3s18s19;s5;d6;d4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:1.5098,.8605,0;2.0078,-.0133,0;;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;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;6.1842,1.4479,0;-.993,1.0069,0;-2,.0139,0;-1,.007,0;.0159,1.7355,0;2.0022,-1.7495,0;-.0076,-1.7364,0;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;3.7786,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;3.7423,2.4901,0;4.7271,2.6636,0;4.148,3.0693,0;6.0143,1.9182,0;6.3541,.9777,0;6.6545,1.6178,0;-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;

Duplicates ChEBI8904_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8904_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8904_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8904_t1.sdf

Formula	C₂₀H₂₇O₃
MW	315.43
InChIKey	XBJOAZYNSZDFSF-CXPOCWOENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	4.5293
PSA	54.37
MR	92.4158
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.92587
PM7_Total_Energy_ev	-3709.35072
PM7_Electronic_Energy_ev	-31342.52298
PM7_Dipole_Debye	12.01086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.345
PM7_LUMO_Energy_ev	2.921
PM7_COSMO_Area_square_ang	325.87
PM7_COSMO_Volue_cubic_ang	401.15
PM7_Electron_Affinity_ev	-2.921
PM7_Ionization_Energy_ev	4.345
PM7_Energy_Gap_ev	7.266
PM7_Global_Hardness_ev	3.633
PM7_Global_Softness_ev	0.2752546105147261
PM7_Chemical_Potential_ev	-0.712
PM7_Electronigativity_ev	0.712
PM7_Back_Donation_Energy_ev	-0.90825
PM7_Electrophilicity_ev	0.06976933663638867
OPENEYE_Name	(4~{b}~{S},8~{a}~{S})-2-isopropyl-4~{b},8,8-trimethyl-3,4-dioxo-5,6,7,8~{a},9,10-hexahydrophenanthren-1-olate
SMILES	C12=C(C(=O)C(=O)C(=C1[O-])C(C)C)C3(CCCC(C3CC2)(C)C)C
Canonical_SMILES	O=C1C(=O)C(=C(C2=C1[C@@]1(C)CCCC([C@@H]1CC2)(C)C)O)C(C)C
InChI	1/C20H28O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h11,13,21H,6-10H2,1-5H3/p-1/fC20H27O3/h21h/q-1
InChI_3D	1S/C20H28O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h11,13,21H,6-10H2,1-5H3/t13-,20-/m0/s1
AuxInfo	1/1/N:18,19,16,17,15,9,7,8,11,10,20,1,12,3,2,5,4,6,14,13,21,23,22/E:(1,2)(3,4)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2s4;s1;s7;;s9;s9;s8;s2s10s12;s11s12;s13;s14;s14;;;s3s18s19;s5;d6;d4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:1.5098,.8605,0;2.0078,-.0133,0;;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;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;6.1842,1.4479,0;-.993,1.0069,0;-2,.0139,0;-1,.007,0;.0159,1.7355,0;2.0022,-1.7495,0;-.0076,-1.7364,0;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;3.7786,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;3.7423,2.4901,0;4.7271,2.6636,0;4.148,3.0693,0;6.0143,1.9182,0;6.3541,.9777,0;6.6545,1.6178,0;-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;
Duplicates	ChEBI8904_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8904_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8904_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8904_t1.sdf