CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39 (71)

Formula C₂₀H₃₀O₂

MW 302.46

InChIKey MHVJRKBZMUDEEV-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 5.2062

PSA 37.3

MR 91.9558

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.2377

PM7_Total_Energy_ev -3452.9352

PM7_Electronic_Energy_ev -30258.15465

PM7_Dipole_Debye 1.80133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev 0.914

PM7_COSMO_Area_square_ang 316.56

PM7_COSMO_Volue_cubic_ang 405.36

PM7_Electron_Affinity_ev -0.914

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 10.092

PM7_Global_Hardness_ev 5.046

PM7_Global_Softness_ev 0.19817677368212447

PM7_Chemical_Potential_ev -4.132

PM7_Electronigativity_ev 4.132

PM7_Back_Donation_Energy_ev -1.2615

PM7_Electrophilicity_ev 1.691778042013476

OPENEYE_Name (1~{R},4~{a}~{R},4~{b}~{S},7~{S},10~{a}~{R})-1,4~{a},7-trimethyl-7-vinyl-3,4,4~{b},5,6,9,10,10~{a}-octahydro-2~{H}-phenanthrene-1-carboxylic acid

SMILES C1=C2CCC3C(CCCC3(C2CCC1(C=C)C)C)(C(=O)O)C

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

InChI 1/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20+/m0/s1

AuxInfo 1/1/N:3,18,20,19,4,8,6,7,9,12,11,10,1,2,13,14,5,15,17,16,21,22/E:(21,22)/F:3,18,20,19,4,8,6,7,9,12,11,10,1,2,13,14,5,15,17,16,22,21/rA:52cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s2;s6;;;s9;s8;s8;s2s9;s7;s1s4s10;s5s11s14;s12s13s14;s15;s16;s17;d5;s5;s1;s3;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:-4.5316,.8935,0;-3.5316,.888,0;-7.3267,-.7406,0;-6.3892,-1.0887,0;1.1428,1.4754,0;-3.0211,1.761,0;-2.0126,1.7601,0;-.5086,-.8754,0;-3.5356,-.8539,0;-4.5433,-.8462,0;;-1.5202,-.8698,0;-3.0336,.0142,0;-1.5126,.8788,0;-5.0414,.0275,0;-.5031,.8809,0;-2.0212,.0035,0;-5.8026,.676,0;-.8067,2.6044,0;-2.5154,.8728,0;1.3189,2.4598,0;1.9073,.8308,0;-4.7786,1.3282,0;-7.4103,-.2477,0;-7.7118,-1.0595,0;-6.3056,-1.5817,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-3.0663,-1.0263,0;-3.625,-1.3458,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;.3843,.3198,0;.3819,-.3227,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;-3.5336,.0158,0;-1.2628,.4457,0;-6.1269,.2954,0;-5.4784,1.0566,0;-6.1832,1.0002,0;-1.2991,2.5176,0;-.3143,2.6911,0;-.8934,3.0968,0;-2.9501,.6257,0;-2.0807,1.1199,0;-2.7625,1.3075,0;2.3776,1.0007,0;

Duplicates ChEBI39;ChEBI69240;ChEBI181971_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI39.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI39.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI39.sdf

Formula	C₂₀H₃₀O₂
MW	302.46
InChIKey	MHVJRKBZMUDEEV-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	5.2062
PSA	37.3
MR	91.9558
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.2377
PM7_Total_Energy_ev	-3452.9352
PM7_Electronic_Energy_ev	-30258.15465
PM7_Dipole_Debye	1.80133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	0.914
PM7_COSMO_Area_square_ang	316.56
PM7_COSMO_Volue_cubic_ang	405.36
PM7_Electron_Affinity_ev	-0.914
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	10.092
PM7_Global_Hardness_ev	5.046
PM7_Global_Softness_ev	0.19817677368212447
PM7_Chemical_Potential_ev	-4.132
PM7_Electronigativity_ev	4.132
PM7_Back_Donation_Energy_ev	-1.2615
PM7_Electrophilicity_ev	1.691778042013476
OPENEYE_Name	(1~{R},4~{a}~{R},4~{b}~{S},7~{S},10~{a}~{R})-1,4~{a},7-trimethyl-7-vinyl-3,4,4~{b},5,6,9,10,10~{a}-octahydro-2~{H}-phenanthrene-1-carboxylic acid
SMILES	C1=C2CCC3C(CCCC3(C2CCC1(C=C)C)C)(C(=O)O)C
Canonical_SMILES	C=C[C@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O
InChI	1/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20+/m0/s1
AuxInfo	1/1/N:3,18,20,19,4,8,6,7,9,12,11,10,1,2,13,14,5,15,17,16,21,22/E:(21,22)/F:3,18,20,19,4,8,6,7,9,12,11,10,1,2,13,14,5,15,17,16,22,21/rA:52cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s2;s6;;;s9;s8;s8;s2s9;s7;s1s4s10;s5s11s14;s12s13s14;s15;s16;s17;d5;s5;s1;s3;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:-4.5316,.8935,0;-3.5316,.888,0;-7.3267,-.7406,0;-6.3892,-1.0887,0;1.1428,1.4754,0;-3.0211,1.761,0;-2.0126,1.7601,0;-.5086,-.8754,0;-3.5356,-.8539,0;-4.5433,-.8462,0;;-1.5202,-.8698,0;-3.0336,.0142,0;-1.5126,.8788,0;-5.0414,.0275,0;-.5031,.8809,0;-2.0212,.0035,0;-5.8026,.676,0;-.8067,2.6044,0;-2.5154,.8728,0;1.3189,2.4598,0;1.9073,.8308,0;-4.7786,1.3282,0;-7.4103,-.2477,0;-7.7118,-1.0595,0;-6.3056,-1.5817,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-3.0663,-1.0263,0;-3.625,-1.3458,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;.3843,.3198,0;.3819,-.3227,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;-3.5336,.0158,0;-1.2628,.4457,0;-6.1269,.2954,0;-5.4784,1.0566,0;-6.1832,1.0002,0;-1.2991,2.5176,0;-.3143,2.6911,0;-.8934,3.0968,0;-2.9501,.6257,0;-2.0807,1.1199,0;-2.7625,1.3075,0;2.3776,1.0007,0;
Duplicates	ChEBI39;ChEBI69240;ChEBI181971_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI39.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI39.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI39.sdf