CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189880_s0 (103993)

Formula C₂₀H₂₈O₃

MW 316.44

InChIKey BXNFTNLOFARFOZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

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 3.56

logP 4.2157

PSA 57.53

MR 92.9968

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.88721

PM7_Total_Energy_ev -3721.59667

PM7_Electronic_Energy_ev -32282.09814

PM7_Dipole_Debye 3.39482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev 0.078

PM7_COSMO_Area_square_ang 322.87

PM7_COSMO_Volue_cubic_ang 406.49

PM7_Electron_Affinity_ev -0.078

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 9.042

PM7_Global_Hardness_ev 4.521

PM7_Global_Softness_ev 0.22119000221190002

PM7_Chemical_Potential_ev -4.443

PM7_Electronigativity_ev 4.443

PM7_Back_Donation_Energy_ev -1.13025

PM7_Electrophilicity_ev 2.1831728599867284

OPENEYE_Name (4~{b}~{S},8~{a}~{R},10~{S})-3,10-dihydroxy-2-isopropyl-4~{b},8,8-trimethyl-6,7,8~{a},10-tetrahydro-5~{H}-phenanthren-9-one

SMILES c1c2c(cc(c1C(C)C)O)C3(CCCC(C3C(=O)C2O)(C)C)C

Canonical_SMILES O=C1[C@@H](O)c2cc(C(C)C)c(cc2[C@@]2([C@H]1C(C)(C)CCC2)C)O

InChI 1/C20H28O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,16,18,21-22H,6-8H2,1-5H3

InChI_3D 1S/C20H28O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,16,18,21-22H,6-8H2,1-5H3/t16-,18+,20+/m0/s1

AuxInfo 1/0/N:18,19,16,17,15,8,10,9,1,2,20,5,3,4,6,11,7,12,14,13,22,23,21/E:(1,2)(3,4)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;s8;s8;s3s7;s7;s4s9s12;s10s12;s13;s14;s14;;;s5s18s19;d7;s6;s11;s1;s2;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s22;s23;/rC:.5098,.866,0;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;;.4981,-.8737,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;2.0203,1.7335,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;1.2703,-.0055,0;4.3648,1.8382,0;6.1842,1.4479,0;-1.0069,-.993,0;-.993,1.0069,0;-1,.007,0;3.5324,2.5965,0;-.3868,-2.3835,0;1.082,2.0793,0;.2628,1.3007,0;1.754,-1.3155,0;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;2.1083,2.2257,0;3.7787,.4182,0;1.2756,.4945,0;1.265,-.5055,0;.7703,-.0002,0;3.8724,1.7515,0;4.8572,1.925,0;4.2781,2.3307,0;6.0143,1.9182,0;6.3541,.9777,0;6.6545,1.6178,0;-.5069,-.9965,0;-1.5069,-.9895,0;-1.0104,-1.493,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-1.5,.0104,0;-.1396,-2.8181,0;.9971,2.572,0;

Duplicates ChEBI189880_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189880_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189880_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189880_s0.sdf

Formula	C₂₀H₂₈O₃
MW	316.44
InChIKey	BXNFTNLOFARFOZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
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	3.56
logP	4.2157
PSA	57.53
MR	92.9968
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.88721
PM7_Total_Energy_ev	-3721.59667
PM7_Electronic_Energy_ev	-32282.09814
PM7_Dipole_Debye	3.39482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	0.078
PM7_COSMO_Area_square_ang	322.87
PM7_COSMO_Volue_cubic_ang	406.49
PM7_Electron_Affinity_ev	-0.078
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	9.042
PM7_Global_Hardness_ev	4.521
PM7_Global_Softness_ev	0.22119000221190002
PM7_Chemical_Potential_ev	-4.443
PM7_Electronigativity_ev	4.443
PM7_Back_Donation_Energy_ev	-1.13025
PM7_Electrophilicity_ev	2.1831728599867284
OPENEYE_Name	(4~{b}~{S},8~{a}~{R},10~{S})-3,10-dihydroxy-2-isopropyl-4~{b},8,8-trimethyl-6,7,8~{a},10-tetrahydro-5~{H}-phenanthren-9-one
SMILES	c1c2c(cc(c1C(C)C)O)C3(CCCC(C3C(=O)C2O)(C)C)C
Canonical_SMILES	O=C1[C@@H](O)c2cc(C(C)C)c(cc2[C@@]2([C@H]1C(C)(C)CCC2)C)O
InChI	1/C20H28O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,16,18,21-22H,6-8H2,1-5H3
InChI_3D	1S/C20H28O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,16,18,21-22H,6-8H2,1-5H3/t16-,18+,20+/m0/s1
AuxInfo	1/0/N:18,19,16,17,15,8,10,9,1,2,20,5,3,4,6,11,7,12,14,13,22,23,21/E:(1,2)(3,4)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;s8;s8;s3s7;s7;s4s9s12;s10s12;s13;s14;s14;;;s5s18s19;d7;s6;s11;s1;s2;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s22;s23;/rC:.5098,.866,0;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;;.4981,-.8737,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;2.0203,1.7335,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;1.2703,-.0055,0;4.3648,1.8382,0;6.1842,1.4479,0;-1.0069,-.993,0;-.993,1.0069,0;-1,.007,0;3.5324,2.5965,0;-.3868,-2.3835,0;1.082,2.0793,0;.2628,1.3007,0;1.754,-1.3155,0;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;2.1083,2.2257,0;3.7787,.4182,0;1.2756,.4945,0;1.265,-.5055,0;.7703,-.0002,0;3.8724,1.7515,0;4.8572,1.925,0;4.2781,2.3307,0;6.0143,1.9182,0;6.3541,.9777,0;6.6545,1.6178,0;-.5069,-.9965,0;-1.5069,-.9895,0;-1.0104,-1.493,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-1.5,.0104,0;-.1396,-2.8181,0;.9971,2.572,0;
Duplicates	ChEBI189880_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189880_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189880_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189880_s0.sdf