CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5920 (2567)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey BWRPYSJNBVBIRP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.4062

PSA 57.53

MR 92.7456

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.86961

PM7_Total_Energy_ev -3747.8756

PM7_Electronic_Energy_ev -33482.03572

PM7_Dipole_Debye 5.44958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.689

PM7_LUMO_Energy_ev 0.178

PM7_COSMO_Area_square_ang 319.7

PM7_COSMO_Volue_cubic_ang 412.85

PM7_Electron_Affinity_ev -0.178

PM7_Ionization_Energy_ev 9.689

PM7_Energy_Gap_ev 9.867

PM7_Global_Hardness_ev 4.9335

PM7_Global_Softness_ev 0.2026958548697679

PM7_Chemical_Potential_ev -4.7555

PM7_Electronigativity_ev 4.7555

PM7_Back_Donation_Energy_ev -1.233375

PM7_Electrophilicity_ev 2.291961107732847

OPENEYE_Name (4~{a}~{S},4~{b}~{S},5~{S},7~{S},10~{a}~{R})-5,10~{a}-dihydroxy-1,1,4~{b},7-tetramethyl-7-vinyl-3,4,4~{a},5,6,10-hexahydro-2~{H}-phenanthren-9-one

SMILES C1=C2C(=O)CC3(C(C2(C(CC1(C=C)C)O)C)CCCC3(C)C)O

Canonical_SMILES C=C[C@]1(C)C[C@H](O)[C@@]2(C(=C1)C(=O)C[C@]1([C@H]2CCCC1(C)C)O)C

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

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

AuxInfo 1/0/N:4,19,20,17,18,5,7,8,9,1,6,10,2,3,11,12,16,13,14,15,21,22,23/E:(2,3)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;s3;;s7;s7;;s8;s10;s1s5s10;s2s11s12;s6s11;s9s15;s13;s14;s16;s16;d3;s12;s15;s1;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:-4.5316,.8935,0;-3.5316,.888,0;-3.0211,1.761,0;-7.3267,-.7406,0;-6.3892,-1.0887,0;-2.0126,1.7601,0;-.5086,-.8754,0;-1.5202,-.8698,0;;-4.5433,-.8462,0;-2.0212,.0035,0;-3.5356,-.8539,0;-5.0414,.0275,0;-3.0336,.0142,0;-1.5126,.8788,0;-.5031,.8809,0;-5.8026,.676,0;-4.0336,.0173,0;-.6766,1.8657,0;1.1428,1.4754,0;-3.5183,2.6286,0;-3.8487,-2.5757,0;-1.0129,.0126,0;-4.7786,1.3282,0;-7.7118,-1.0595,0;-7.4103,-.2477,0;-6.3056,-1.5817,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;.3843,.3198,0;.3819,-.3227,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-2.2683,.4382,0;-3.0663,-1.0263,0;-6.1269,.2954,0;-5.4784,1.0566,0;-6.1832,1.0002,0;-4.0352,-.4827,0;-4.032,.5173,0;-4.5336,.0189,0;-1.169,1.779,0;-.1842,1.9525,0;-.7633,2.3582,0;.9729,1.9457,0;1.6131,1.6453,0;1.3127,1.0052,0;-3.4674,-2.8991,0;-.5129,.0124,0;

Duplicates ChEBI5920

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5920.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5920.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5920.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	BWRPYSJNBVBIRP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.4062
PSA	57.53
MR	92.7456
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.86961
PM7_Total_Energy_ev	-3747.8756
PM7_Electronic_Energy_ev	-33482.03572
PM7_Dipole_Debye	5.44958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.689
PM7_LUMO_Energy_ev	0.178
PM7_COSMO_Area_square_ang	319.7
PM7_COSMO_Volue_cubic_ang	412.85
PM7_Electron_Affinity_ev	-0.178
PM7_Ionization_Energy_ev	9.689
PM7_Energy_Gap_ev	9.867
PM7_Global_Hardness_ev	4.9335
PM7_Global_Softness_ev	0.2026958548697679
PM7_Chemical_Potential_ev	-4.7555
PM7_Electronigativity_ev	4.7555
PM7_Back_Donation_Energy_ev	-1.233375
PM7_Electrophilicity_ev	2.291961107732847
OPENEYE_Name	(4~{a}~{S},4~{b}~{S},5~{S},7~{S},10~{a}~{R})-5,10~{a}-dihydroxy-1,1,4~{b},7-tetramethyl-7-vinyl-3,4,4~{a},5,6,10-hexahydro-2~{H}-phenanthren-9-one
SMILES	C1=C2C(=O)CC3(C(C2(C(CC1(C=C)C)O)C)CCCC3(C)C)O
Canonical_SMILES	C=C[C@]1(C)C[C@H](O)[C@@]2(C(=C1)C(=O)C[C@]1([C@H]2CCCC1(C)C)O)C
InChI	1/C20H30O3/c1-6-18(4)10-13-14(21)11-20(23)15(8-7-9-17(20,2)3)19(13,5)16(22)12-18/h6,10,15-16,22-23H,1,7-9,11-12H2,2-5H3
InChI_3D	1S/C20H30O3/c1-6-18(4)10-13-14(21)11-20(23)15(8-7-9-17(20,2)3)19(13,5)16(22)12-18/h6,10,15-16,22-23H,1,7-9,11-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1
AuxInfo	1/0/N:4,19,20,17,18,5,7,8,9,1,6,10,2,3,11,12,16,13,14,15,21,22,23/E:(2,3)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;s3;;s7;s7;;s8;s10;s1s5s10;s2s11s12;s6s11;s9s15;s13;s14;s16;s16;d3;s12;s15;s1;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:-4.5316,.8935,0;-3.5316,.888,0;-3.0211,1.761,0;-7.3267,-.7406,0;-6.3892,-1.0887,0;-2.0126,1.7601,0;-.5086,-.8754,0;-1.5202,-.8698,0;;-4.5433,-.8462,0;-2.0212,.0035,0;-3.5356,-.8539,0;-5.0414,.0275,0;-3.0336,.0142,0;-1.5126,.8788,0;-.5031,.8809,0;-5.8026,.676,0;-4.0336,.0173,0;-.6766,1.8657,0;1.1428,1.4754,0;-3.5183,2.6286,0;-3.8487,-2.5757,0;-1.0129,.0126,0;-4.7786,1.3282,0;-7.7118,-1.0595,0;-7.4103,-.2477,0;-6.3056,-1.5817,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;.3843,.3198,0;.3819,-.3227,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-2.2683,.4382,0;-3.0663,-1.0263,0;-6.1269,.2954,0;-5.4784,1.0566,0;-6.1832,1.0002,0;-4.0352,-.4827,0;-4.032,.5173,0;-4.5336,.0189,0;-1.169,1.779,0;-.1842,1.9525,0;-.7633,2.3582,0;.9729,1.9457,0;1.6131,1.6453,0;1.3127,1.0052,0;-3.4674,-2.8991,0;-.5129,.0124,0;
Duplicates	ChEBI5920
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5920.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5920.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5920.sdf