CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186126 (100684)

Formula C₂₁H₃₄O₄

MW 350.5

InChIKey AKBSNWDXVWOXPJ-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.6178

PSA 77.76

MR 99.8964

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.58796

PM7_Total_Energy_ev -4220.51074

PM7_Electronic_Energy_ev -39713.79542

PM7_Dipole_Debye 1.82711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.649

PM7_LUMO_Energy_ev 1.014

PM7_COSMO_Area_square_ang 340.74

PM7_COSMO_Volue_cubic_ang 452.7

PM7_Electron_Affinity_ev -1.014

PM7_Ionization_Energy_ev 9.649

PM7_Energy_Gap_ev 10.663

PM7_Global_Hardness_ev 5.3315

PM7_Global_Softness_ev 0.18756447528838038

PM7_Chemical_Potential_ev -4.3175

PM7_Electronigativity_ev 4.3175

PM7_Back_Donation_Energy_ev -1.332875

PM7_Electrophilicity_ev 1.7481765216168057

OPENEYE_Name (3~{R},3~{a}~{S},5~{a}~{S},7~{R},8~{S},10~{a}~{S},10~{b}~{S})-7,8-dihydroxy-3-isopropyl-5~{a},7,8-trimethyl-1,2,3,4,5,6,10~{a},10~{b}-octahydrocyclohepta[g]indene-3~{a}-carboxylic acid

SMILES C1=CC(C(CC2(C1C3CCC(C3(CC2)C(=O)O)C(C)C)C)(C)O)(C)O

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

InChI 1/C21H34O4/c1-13(2)14-6-7-16-15-8-9-19(4,24)20(5,25)12-18(15,3)10-11-21(14,16)17(22)23/h8-9,13-16,24-25H,6-7,10-12H2,1-5H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H34O4/c1-13(2)14-6-7-16-15-8-9-19(4,24)20(5,25)12-18(15,3)10-11-21(14,16)17(22)23/h8-9,13-16,24-25H,6-7,10-12H2,1-5H3,(H,22,23)/t14-,15+,16+,18+,19+,20-,21+/m1/s1

AuxInfo 1/1/N:19,20,17,16,18,5,4,1,2,7,6,8,21,11,9,10,3,14,12,15,13,22,23,24,25/E:(1,2)(22,23)/F:19,20,17,16,18,5,4,1,2,7,6,8,21,11,9,10,3,14,12,15,13,23,22,24,25/E:(1,2)/rA:59cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s6;;s1;s4s9;s5;s2;s3s6s10s11;s7s8s9;s8s12;s12;s14;s15;;;s11s19s20;d3;s3;s12;s15;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s23;s24;s25;/rC:;-.6235,.7818,0;1.9888,-.149,0;.918,-1.8253,0;1.6304,-2.5271,0;2.9777,-.2981,0;2.6123,.6328,0;1.401,1.7568,0;1,0,0;1.3653,-.9309,0;2.518,-2.0664,0;-.401,1.7568,0;2.3542,-1.0799,0;1.6235,.7818,0;.5,2.1906,0;-2.151,1.7568,0;.6486,1.0044,0;1.5911,3.5588,0;4.471,-2.5648,0;5.1689,-1.3348,0;4.2049,-1.6008,0;2.6123,.6328,0;1,0,0;-.7904,3.4629,0;-.1235,2.9725,0;-.2169,-.4505,0;-1.111,.6706,0;.6063,-2.2162,0;.4967,-1.5561,0;1.9058,-2.9443,0;1.2442,-2.8446,0;3.4043,-.0374,0;3.3085,-.673,0;2.5999,1.1326,0;3.1024,.7319,0;1.5122,2.2442,0;1.901,1.7568,0;1.4944,-.0745,0;.8658,-.9084,0;2.7007,-2.5318,0;-2.151,2.2568,0;-2.151,1.2568,0;-2.651,1.7568,0;.5373,.5169,0;.1611,1.1156,0;.7598,1.4918,0;1.2002,3.8706,0;1.982,3.2471,0;1.9029,3.9498,0;4.9529,-2.4318,0;3.989,-2.6978,0;4.604,-3.0468,0;5.3019,-1.8168,0;5.0359,-.8528,0;5.6509,-1.2018,0;4.0719,-1.1189,0;.6883,-.3909,0;-1.2682,3.6103,0;.0592,3.4379,0;

Duplicates ChEBI186126

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186126.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186126.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186126.sdf

Formula	C₂₁H₃₄O₄
MW	350.5
InChIKey	AKBSNWDXVWOXPJ-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.6178
PSA	77.76
MR	99.8964
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.58796
PM7_Total_Energy_ev	-4220.51074
PM7_Electronic_Energy_ev	-39713.79542
PM7_Dipole_Debye	1.82711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.649
PM7_LUMO_Energy_ev	1.014
PM7_COSMO_Area_square_ang	340.74
PM7_COSMO_Volue_cubic_ang	452.7
PM7_Electron_Affinity_ev	-1.014
PM7_Ionization_Energy_ev	9.649
PM7_Energy_Gap_ev	10.663
PM7_Global_Hardness_ev	5.3315
PM7_Global_Softness_ev	0.18756447528838038
PM7_Chemical_Potential_ev	-4.3175
PM7_Electronigativity_ev	4.3175
PM7_Back_Donation_Energy_ev	-1.332875
PM7_Electrophilicity_ev	1.7481765216168057
OPENEYE_Name	(3~{R},3~{a}~{S},5~{a}~{S},7~{R},8~{S},10~{a}~{S},10~{b}~{S})-7,8-dihydroxy-3-isopropyl-5~{a},7,8-trimethyl-1,2,3,4,5,6,10~{a},10~{b}-octahydrocyclohepta[g]indene-3~{a}-carboxylic acid
SMILES	C1=CC(C(CC2(C1C3CCC(C3(CC2)C(=O)O)C(C)C)C)(C)O)(C)O
Canonical_SMILES	CC([C@H]1CC[C@@H]2[C@@]1(CC[C@@]1([C@H]2C=C[C@]([C@](C1)(C)O)(C)O)C)C(=O)O)C
InChI	1/C21H34O4/c1-13(2)14-6-7-16-15-8-9-19(4,24)20(5,25)12-18(15,3)10-11-21(14,16)17(22)23/h8-9,13-16,24-25H,6-7,10-12H2,1-5H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H34O4/c1-13(2)14-6-7-16-15-8-9-19(4,24)20(5,25)12-18(15,3)10-11-21(14,16)17(22)23/h8-9,13-16,24-25H,6-7,10-12H2,1-5H3,(H,22,23)/t14-,15+,16+,18+,19+,20-,21+/m1/s1
AuxInfo	1/1/N:19,20,17,16,18,5,4,1,2,7,6,8,21,11,9,10,3,14,12,15,13,22,23,24,25/E:(1,2)(22,23)/F:19,20,17,16,18,5,4,1,2,7,6,8,21,11,9,10,3,14,12,15,13,23,22,24,25/E:(1,2)/rA:59cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s6;;s1;s4s9;s5;s2;s3s6s10s11;s7s8s9;s8s12;s12;s14;s15;;;s11s19s20;d3;s3;s12;s15;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s23;s24;s25;/rC:;-.6235,.7818,0;1.9888,-.149,0;.918,-1.8253,0;1.6304,-2.5271,0;2.9777,-.2981,0;2.6123,.6328,0;1.401,1.7568,0;1,0,0;1.3653,-.9309,0;2.518,-2.0664,0;-.401,1.7568,0;2.3542,-1.0799,0;1.6235,.7818,0;.5,2.1906,0;-2.151,1.7568,0;.6486,1.0044,0;1.5911,3.5588,0;4.471,-2.5648,0;5.1689,-1.3348,0;4.2049,-1.6008,0;2.6123,.6328,0;1,0,0;-.7904,3.4629,0;-.1235,2.9725,0;-.2169,-.4505,0;-1.111,.6706,0;.6063,-2.2162,0;.4967,-1.5561,0;1.9058,-2.9443,0;1.2442,-2.8446,0;3.4043,-.0374,0;3.3085,-.673,0;2.5999,1.1326,0;3.1024,.7319,0;1.5122,2.2442,0;1.901,1.7568,0;1.4944,-.0745,0;.8658,-.9084,0;2.7007,-2.5318,0;-2.151,2.2568,0;-2.151,1.2568,0;-2.651,1.7568,0;.5373,.5169,0;.1611,1.1156,0;.7598,1.4918,0;1.2002,3.8706,0;1.982,3.2471,0;1.9029,3.9498,0;4.9529,-2.4318,0;3.989,-2.6978,0;4.604,-3.0468,0;5.3019,-1.8168,0;5.0359,-.8528,0;5.6509,-1.2018,0;4.0719,-1.1189,0;.6883,-.3909,0;-1.2682,3.6103,0;.0592,3.4379,0;
Duplicates	ChEBI186126
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186126.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186126.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186126.sdf