CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181291_s0 (96897)

Formula C₂₀H₂₈O₃

MW 316.44

InChIKey VNOMXNULTAUIDL-QWOVJGMINA-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 2

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.3852

PSA 54.37

MR 92.1558

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.5846

PM7_Total_Energy_ev -3720.82631

PM7_Electronic_Energy_ev -32424.85235

PM7_Dipole_Debye 5.89968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.406

PM7_LUMO_Energy_ev 0.219

PM7_COSMO_Area_square_ang 318.65

PM7_COSMO_Volue_cubic_ang 409.56

PM7_Electron_Affinity_ev -0.219

PM7_Ionization_Energy_ev 9.406

PM7_Energy_Gap_ev 9.625

PM7_Global_Hardness_ev 4.8125

PM7_Global_Softness_ev 0.2077922077922078

PM7_Chemical_Potential_ev -4.5935

PM7_Electronigativity_ev 4.5935

PM7_Back_Donation_Energy_ev -1.203125

PM7_Electrophilicity_ev 2.192232961038961

OPENEYE_Name (1~{R},4~{a}~{S},7~{R},8~{a}~{S},10~{a}~{S})-1,4~{a},7-trimethyl-6-oxo-7-vinyl-2,3,4,8,8~{a},9,10,10~{a}-octahydrophenanthrene-1-carboxylic acid

SMILES C1=C2C(CCC3C2(CCCC3(C(=O)O)C)C)CC(C1=O)(C=C)C

Canonical_SMILES C=C[C@@]1(C)C[C@@H]2CC[C@H]3[C@](C2=CC1=O)(C)CCC[C@@]3(C)C(=O)O

InChI 1/C20H28O3/c1-5-18(2)12-13-7-8-15-19(3,14(13)11-16(18)21)9-6-10-20(15,4)17(22)23/h5,11,13,15H,1,6-10,12H2,2-4H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H28O3/c1-5-18(2)12-13-7-8-15-19(3,14(13)11-16(18)21)9-6-10-20(15,4)17(22)23/h5,11,13,15H,1,6-10,12H2,2-4H3,(H,22,23)/t13-,15-,18-,19+,20+/m0/s1

AuxInfo 1/1/N:4,19,18,20,5,7,8,9,10,11,1,12,13,2,14,3,6,16,15,17,21,22,23/E:(22,23)/F:4,19,18,20,5,7,8,9,10,11,1,12,13,2,14,3,6,16,15,17,21,23,22/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;s8;s7;s7;;s2s8s12;s9;s2s10s14;s3s5s12;s6s11s14;s15;s16;s17;d3;d6;s6;s1;s4;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:-3.5356,-.8539,0;-3.0336,.0142,0;-4.5433,-.8462,0;-7.3267,-.7406,0;-6.3892,-1.0887,0;1.1428,1.4754,0;-.5086,-.8754,0;-3.0211,1.761,0;-2.0126,1.7601,0;-1.5202,-.8698,0;;-4.5316,.8935,0;-3.5316,.888,0;-1.5126,.8788,0;-2.0212,.0035,0;-5.0414,.0275,0;-.5031,.8809,0;-2.9063,-1.5062,0;-6.3736,1.1623,0;-.6766,1.8657,0;-5.049,-1.7089,0;1.3189,2.4598,0;1.9073,.8308,0;-3.2874,-1.288,0;-7.7118,-1.0595,0;-7.4103,-.2477,0;-6.3056,-1.5817,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;.3843,.3198,0;.3819,-.3227,0;-5.0002,1.068,0;-4.4416,1.3853,0;-3.0316,.8852,0;-1.2628,.4457,0;-3.3376,-1.2533,0;-2.4749,-1.7591,0;-3.1592,-1.9375,0;-6.6978,.7817,0;-6.0493,1.543,0;-6.7542,1.4866,0;-1.169,1.779,0;-.1842,1.9525,0;-.7633,2.3582,0;2.3776,1.0007,0;

Duplicates ChEBI181291_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181291_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181291_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181291_s0.sdf

Formula	C₂₀H₂₈O₃
MW	316.44
InChIKey	VNOMXNULTAUIDL-QWOVJGMINA-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	2
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.3852
PSA	54.37
MR	92.1558
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.5846
PM7_Total_Energy_ev	-3720.82631
PM7_Electronic_Energy_ev	-32424.85235
PM7_Dipole_Debye	5.89968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.406
PM7_LUMO_Energy_ev	0.219
PM7_COSMO_Area_square_ang	318.65
PM7_COSMO_Volue_cubic_ang	409.56
PM7_Electron_Affinity_ev	-0.219
PM7_Ionization_Energy_ev	9.406
PM7_Energy_Gap_ev	9.625
PM7_Global_Hardness_ev	4.8125
PM7_Global_Softness_ev	0.2077922077922078
PM7_Chemical_Potential_ev	-4.5935
PM7_Electronigativity_ev	4.5935
PM7_Back_Donation_Energy_ev	-1.203125
PM7_Electrophilicity_ev	2.192232961038961
OPENEYE_Name	(1~{R},4~{a}~{S},7~{R},8~{a}~{S},10~{a}~{S})-1,4~{a},7-trimethyl-6-oxo-7-vinyl-2,3,4,8,8~{a},9,10,10~{a}-octahydrophenanthrene-1-carboxylic acid
SMILES	C1=C2C(CCC3C2(CCCC3(C(=O)O)C)C)CC(C1=O)(C=C)C
Canonical_SMILES	C=C[C@@]1(C)C[C@@H]2CC[C@H]3[C@](C2=CC1=O)(C)CCC[C@@]3(C)C(=O)O
InChI	1/C20H28O3/c1-5-18(2)12-13-7-8-15-19(3,14(13)11-16(18)21)9-6-10-20(15,4)17(22)23/h5,11,13,15H,1,6-10,12H2,2-4H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H28O3/c1-5-18(2)12-13-7-8-15-19(3,14(13)11-16(18)21)9-6-10-20(15,4)17(22)23/h5,11,13,15H,1,6-10,12H2,2-4H3,(H,22,23)/t13-,15-,18-,19+,20+/m0/s1
AuxInfo	1/1/N:4,19,18,20,5,7,8,9,10,11,1,12,13,2,14,3,6,16,15,17,21,22,23/E:(22,23)/F:4,19,18,20,5,7,8,9,10,11,1,12,13,2,14,3,6,16,15,17,21,23,22/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;s8;s7;s7;;s2s8s12;s9;s2s10s14;s3s5s12;s6s11s14;s15;s16;s17;d3;d6;s6;s1;s4;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:-3.5356,-.8539,0;-3.0336,.0142,0;-4.5433,-.8462,0;-7.3267,-.7406,0;-6.3892,-1.0887,0;1.1428,1.4754,0;-.5086,-.8754,0;-3.0211,1.761,0;-2.0126,1.7601,0;-1.5202,-.8698,0;;-4.5316,.8935,0;-3.5316,.888,0;-1.5126,.8788,0;-2.0212,.0035,0;-5.0414,.0275,0;-.5031,.8809,0;-2.9063,-1.5062,0;-6.3736,1.1623,0;-.6766,1.8657,0;-5.049,-1.7089,0;1.3189,2.4598,0;1.9073,.8308,0;-3.2874,-1.288,0;-7.7118,-1.0595,0;-7.4103,-.2477,0;-6.3056,-1.5817,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;.3843,.3198,0;.3819,-.3227,0;-5.0002,1.068,0;-4.4416,1.3853,0;-3.0316,.8852,0;-1.2628,.4457,0;-3.3376,-1.2533,0;-2.4749,-1.7591,0;-3.1592,-1.9375,0;-6.6978,.7817,0;-6.0493,1.543,0;-6.7542,1.4866,0;-1.169,1.779,0;-.1842,1.9525,0;-.7633,2.3582,0;2.3776,1.0007,0;
Duplicates	ChEBI181291_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181291_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181291_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181291_s0.sdf