CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192213 (105864)

Formula C₂₀H₃₄O₄

MW 338.49

InChIKey NRYNTARIOIRWAB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 2.2519

PSA 80.92

MR 95.3052

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.84086

PM7_Total_Energy_ev -4097.69824

PM7_Electronic_Energy_ev -36605.6296

PM7_Dipole_Debye 4.91302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev 1.007

PM7_COSMO_Area_square_ang 346.02

PM7_COSMO_Volue_cubic_ang 441.45

PM7_Electron_Affinity_ev -1.007

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 10.48

PM7_Global_Hardness_ev 5.24

PM7_Global_Softness_ev 0.19083969465648856

PM7_Chemical_Potential_ev -4.233

PM7_Electronigativity_ev 4.233

PM7_Back_Donation_Energy_ev -1.31

PM7_Electrophilicity_ev 1.709760400763359

OPENEYE_Name (1~{R})-1-[(2~{S},4~{a}~{R},4~{b}~{S},6~{S},8~{R},8~{a}~{S})-6-hydroxy-8-(hydroxymethyl)-2,4~{b},8-trimethyl-4,4~{a},5,6,7,8~{a},9,10-octahydro-3~{H}-phenanthren-2-yl]ethane-1,2-diol

SMILES C1=C2CCC3C(C2CCC1(C)C(CO)O)(CC(CC3(C)CO)O)C

Canonical_SMILES OC[C@@H]([C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)C[C@H](O)C[C@@]1(C)CO)O

InChI 1/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,14-17,21-24H,4-7,9-12H2,1-3H3

InChI_3D 1S/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,14-17,21-24H,4-7,9-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+/m1/s1

AuxInfo 1/0/N:15,17,16,3,4,5,6,1,8,7,19,18,2,11,9,10,20,12,14,13,23,22,21,24/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;s5;;;s2s5;s4;s7s8;s1s6;s7s9s10;s8s10;s12;s13;s14;s14;;s12s19;s11;s18;s19;s20;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;/rC:-4.5316,.8935,0;-3.5316,.888,0;-3.0211,1.761,0;-2.0126,1.7601,0;-3.5356,-.8539,0;-4.5433,-.8462,0;-1.5202,-.8698,0;;-3.0336,.0142,0;-1.5126,.8788,0;-.5086,-.8754,0;-5.0414,.0275,0;-2.0212,.0035,0;-.5031,.8809,0;-6.3892,-1.0887,0;-2.5154,.8728,0;-.6766,1.8657,0;1.1428,1.4754,0;-7.1348,1.8108,0;-6.3736,1.1623,0;1.1337,-1.48,0;2.0833,1.8152,0;-7.896,2.4593,0;-7.022,.4011,0;-4.7786,1.3282,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-3.0663,-1.0263,0;-3.625,-1.3458,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;.3843,.3198,0;.3819,-.3227,0;-3.5336,.0158,0;-1.2628,.4457,0;-.5977,-1.3674,0;-6.0703,-1.4738,0;-6.7081,-.7036,0;-6.7743,-1.4076,0;-2.0807,1.1199,0;-2.9501,.6257,0;-2.7625,1.3075,0;-1.169,1.779,0;-.1842,1.9525,0;-.7633,2.3582,0;.9729,1.9457,0;1.3127,1.0052,0;-7.459,1.4302,0;-6.8105,2.1914,0;-6.0493,1.543,0;1.2187,-1.9727,0;2.1714,2.3074,0;-8.3671,2.2918,0;-7.5138,.4916,0;

Duplicates ChEBI192213

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192213.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192213.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192213.sdf

Formula	C₂₀H₃₄O₄
MW	338.49
InChIKey	NRYNTARIOIRWAB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	2.2519
PSA	80.92
MR	95.3052
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.84086
PM7_Total_Energy_ev	-4097.69824
PM7_Electronic_Energy_ev	-36605.6296
PM7_Dipole_Debye	4.91302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	1.007
PM7_COSMO_Area_square_ang	346.02
PM7_COSMO_Volue_cubic_ang	441.45
PM7_Electron_Affinity_ev	-1.007
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	10.48
PM7_Global_Hardness_ev	5.24
PM7_Global_Softness_ev	0.19083969465648856
PM7_Chemical_Potential_ev	-4.233
PM7_Electronigativity_ev	4.233
PM7_Back_Donation_Energy_ev	-1.31
PM7_Electrophilicity_ev	1.709760400763359
OPENEYE_Name	(1~{R})-1-[(2~{S},4~{a}~{R},4~{b}~{S},6~{S},8~{R},8~{a}~{S})-6-hydroxy-8-(hydroxymethyl)-2,4~{b},8-trimethyl-4,4~{a},5,6,7,8~{a},9,10-octahydro-3~{H}-phenanthren-2-yl]ethane-1,2-diol
SMILES	C1=C2CCC3C(C2CCC1(C)C(CO)O)(CC(CC3(C)CO)O)C
Canonical_SMILES	OC[C@@H]([C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)C[C@H](O)C[C@@]1(C)CO)O
InChI	1/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,14-17,21-24H,4-7,9-12H2,1-3H3
InChI_3D	1S/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,14-17,21-24H,4-7,9-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+/m1/s1
AuxInfo	1/0/N:15,17,16,3,4,5,6,1,8,7,19,18,2,11,9,10,20,12,14,13,23,22,21,24/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;s5;;;s2s5;s4;s7s8;s1s6;s7s9s10;s8s10;s12;s13;s14;s14;;s12s19;s11;s18;s19;s20;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;/rC:-4.5316,.8935,0;-3.5316,.888,0;-3.0211,1.761,0;-2.0126,1.7601,0;-3.5356,-.8539,0;-4.5433,-.8462,0;-1.5202,-.8698,0;;-3.0336,.0142,0;-1.5126,.8788,0;-.5086,-.8754,0;-5.0414,.0275,0;-2.0212,.0035,0;-.5031,.8809,0;-6.3892,-1.0887,0;-2.5154,.8728,0;-.6766,1.8657,0;1.1428,1.4754,0;-7.1348,1.8108,0;-6.3736,1.1623,0;1.1337,-1.48,0;2.0833,1.8152,0;-7.896,2.4593,0;-7.022,.4011,0;-4.7786,1.3282,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-3.0663,-1.0263,0;-3.625,-1.3458,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;.3843,.3198,0;.3819,-.3227,0;-3.5336,.0158,0;-1.2628,.4457,0;-.5977,-1.3674,0;-6.0703,-1.4738,0;-6.7081,-.7036,0;-6.7743,-1.4076,0;-2.0807,1.1199,0;-2.9501,.6257,0;-2.7625,1.3075,0;-1.169,1.779,0;-.1842,1.9525,0;-.7633,2.3582,0;.9729,1.9457,0;1.3127,1.0052,0;-7.459,1.4302,0;-6.8105,2.1914,0;-6.0493,1.543,0;1.2187,-1.9727,0;2.1714,2.3074,0;-8.3671,2.2918,0;-7.5138,.4916,0;
Duplicates	ChEBI192213
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192213.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192213.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192213.sdf