CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181068_s0 (96771)

Formula C₂₀H₃₀O₂

MW 302.46

InChIKey PORHOKHIMOFMMH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 4.3035

PSA 40.46

MR 91.9356

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.6871

PM7_Total_Energy_ev -3453.1067

PM7_Electronic_Energy_ev -30484.9789

PM7_Dipole_Debye 2.94163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev 0.337

PM7_COSMO_Area_square_ang 321.13

PM7_COSMO_Volue_cubic_ang 403.92

PM7_Electron_Affinity_ev -0.337

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 9.395

PM7_Global_Hardness_ev 4.6975

PM7_Global_Softness_ev 0.21287919105907396

PM7_Chemical_Potential_ev -4.3605

PM7_Electronigativity_ev 4.3605

PM7_Back_Donation_Energy_ev -1.174375

PM7_Electrophilicity_ev 2.023838238424694

OPENEYE_Name (1~{S},4~{a}~{R},9~{S},10~{a}~{R})-1-(hydroxymethyl)-7-isopropyl-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthren-9-ol

SMILES c1cc(cc2c1C3(CCCC(C3CC2O)(C)CO)C)C(C)C

Canonical_SMILES OC[C@@]1(C)CCC[C@@]2([C@H]1C[C@H](O)c1c2ccc(c1)C(C)C)C

InChI 1/C20H30O2/c1-13(2)14-6-7-16-15(10-14)17(22)11-18-19(3,12-21)8-5-9-20(16,18)4/h6-7,10,13,17-18,21-22H,5,8-9,11-12H2,1-4H3

InChI_3D 1S/C20H30O2/c1-13(2)14-6-7-16-15(10-14)17(22)11-18-19(3,12-21)8-5-9-20(16,18)4/h6-7,10,13,17-18,21-22H,5,8-9,11-12H2,1-4H3/t17-,18-,19+,20-/m0/s1

AuxInfo 1/0/N:17,18,16,15,7,2,1,9,8,3,10,19,20,6,5,4,11,12,14,13,22,21/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s7;;s5s10;s10;s4s8s12;s9s12;s13;s14;;;s14;s6s17s18;s11;s19;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;/rC:1.5058,-.8814,0;.4981,-.8737,0;.5098,.866,0;2.0078,-.0133,0;1.5098,.8605,0;;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.0288,1.7326,0;2.0203,1.7335,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;6.1842,1.4479,0;-.993,1.0069,0;-2,.0139,0;4.2347,2.5769,0;-1,.007,0;1.082,2.0793,0;4.0612,3.5617,0;1.754,-1.3155,0;.2453,-1.3051,0;.2628,1.3007,0;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;2.9435,2.2253,0;3.4995,1.9011,0;2.1083,2.2257,0;3.7786,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;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;3.7423,2.4901,0;4.7271,2.6636,0;-1.0035,-.493,0;.9971,2.572,0;3.5914,3.7328,0;

Duplicates ChEBI181068_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181068_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181068_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181068_s0.sdf

Formula	C₂₀H₃₀O₂
MW	302.46
InChIKey	PORHOKHIMOFMMH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	4.3035
PSA	40.46
MR	91.9356
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.6871
PM7_Total_Energy_ev	-3453.1067
PM7_Electronic_Energy_ev	-30484.9789
PM7_Dipole_Debye	2.94163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	0.337
PM7_COSMO_Area_square_ang	321.13
PM7_COSMO_Volue_cubic_ang	403.92
PM7_Electron_Affinity_ev	-0.337
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	9.395
PM7_Global_Hardness_ev	4.6975
PM7_Global_Softness_ev	0.21287919105907396
PM7_Chemical_Potential_ev	-4.3605
PM7_Electronigativity_ev	4.3605
PM7_Back_Donation_Energy_ev	-1.174375
PM7_Electrophilicity_ev	2.023838238424694
OPENEYE_Name	(1~{S},4~{a}~{R},9~{S},10~{a}~{R})-1-(hydroxymethyl)-7-isopropyl-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthren-9-ol
SMILES	c1cc(cc2c1C3(CCCC(C3CC2O)(C)CO)C)C(C)C
Canonical_SMILES	OC[C@@]1(C)CCC[C@@]2([C@H]1C[C@H](O)c1c2ccc(c1)C(C)C)C
InChI	1/C20H30O2/c1-13(2)14-6-7-16-15(10-14)17(22)11-18-19(3,12-21)8-5-9-20(16,18)4/h6-7,10,13,17-18,21-22H,5,8-9,11-12H2,1-4H3
InChI_3D	1S/C20H30O2/c1-13(2)14-6-7-16-15(10-14)17(22)11-18-19(3,12-21)8-5-9-20(16,18)4/h6-7,10,13,17-18,21-22H,5,8-9,11-12H2,1-4H3/t17-,18-,19+,20-/m0/s1
AuxInfo	1/0/N:17,18,16,15,7,2,1,9,8,3,10,19,20,6,5,4,11,12,14,13,22,21/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s7;;s5s10;s10;s4s8s12;s9s12;s13;s14;;;s14;s6s17s18;s11;s19;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;/rC:1.5058,-.8814,0;.4981,-.8737,0;.5098,.866,0;2.0078,-.0133,0;1.5098,.8605,0;;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.0288,1.7326,0;2.0203,1.7335,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;6.1842,1.4479,0;-.993,1.0069,0;-2,.0139,0;4.2347,2.5769,0;-1,.007,0;1.082,2.0793,0;4.0612,3.5617,0;1.754,-1.3155,0;.2453,-1.3051,0;.2628,1.3007,0;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;2.9435,2.2253,0;3.4995,1.9011,0;2.1083,2.2257,0;3.7786,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;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;3.7423,2.4901,0;4.7271,2.6636,0;-1.0035,-.493,0;.9971,2.572,0;3.5914,3.7328,0;
Duplicates	ChEBI181068_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181068_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181068_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181068_s0.sdf