CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06903 (6227)

Formula C₁₅H₂₂O₂

MW 234.34

InChIKey DCFDRCCHOOORSB-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

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 3.02

logP 3.4797

PSA 37.3

MR 68.6548

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.63849

PM7_Total_Energy_ev -2731.16483

PM7_Electronic_Energy_ev -20367.39974

PM7_Dipole_Debye 2.7369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.056

PM7_LUMO_Energy_ev -0.106

PM7_COSMO_Area_square_ang 257.41

PM7_COSMO_Volue_cubic_ang 306.24

PM7_Electron_Affinity_ev 0.106

PM7_Ionization_Energy_ev 10.056

PM7_Energy_Gap_ev 9.95

PM7_Global_Hardness_ev 4.975

PM7_Global_Softness_ev 0.20100502512562815

PM7_Chemical_Potential_ev -5.081

PM7_Electronigativity_ev 5.081

PM7_Back_Donation_Energy_ev -1.24375

PM7_Electrophilicity_ev 2.5946292462311558

OPENEYE_Name (1~{S},2~{S},5~{S},8~{R})-2,10,10-trimethyltricyclo[6.3.0.0^{1,5}]undec-6-ene-6-carboxylic acid

SMILES C1=C(C2CCC(C23C1CC(C3)(C)C)C)C(=O)O

Canonical_SMILES OC(=O)C1=C[C@@H]2[C@]3([C@@H]1CC[C@@H]3C)CC(C2)(C)C

InChI 1/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/t9-,10-,12+,15-/m0/s1

AuxInfo 1/1/N:13,14,15,5,4,1,6,7,10,8,2,9,3,12,11,16,17/E:(2,3)(16,17)/F:13,14,15,5,4,1,6,7,10,8,2,9,3,12,11,17,16/E:(2,3)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;;;s1s6;s2s4;s5;s7s8s9s10;s6s7;s10;s12;s12;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:1.8167,-2.4987,0;.8132,-2.4987,0;.223,-3.3059,0;-.3061,-.9568,0;;2.9445,-.9619,0;1.6339,.0015,0;2.1278,-1.5483,0;.5093,-1.5437,0;1.0046,.0045,0;1.3177,-.9528,0;2.6391,-.004,0;.8154,1.7442,0;2.4657,1.7374,0;4.3528,.3504,0;-.7712,-3.1984,0;.6269,-4.2207,0;2.1102,-2.9035,0;-.5542,-1.3909,0;-.7638,-.7555,0;-.4895,.1017,0;.05,.4975,0;3.4024,-.7611,0;3.1921,-1.3963,0;1.1454,.1082,0;1.6889,.4985,0;2.5312,-1.8438,0;.1046,-1.8373,0;1.4934,.1098,0;.3183,1.6902,0;1.3124,1.7983,0;.7613,2.2413,0;1.9682,1.6879,0;2.9633,1.7869,0;2.4162,2.2349,0;4.2516,.8401,0;4.4541,-.1392,0;4.8425,.4517,0;.3318,-4.6243,0;

Duplicates DB06903

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06903.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06903.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06903.sdf

Formula	C₁₅H₂₂O₂
MW	234.34
InChIKey	DCFDRCCHOOORSB-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
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	3.02
logP	3.4797
PSA	37.3
MR	68.6548
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.63849
PM7_Total_Energy_ev	-2731.16483
PM7_Electronic_Energy_ev	-20367.39974
PM7_Dipole_Debye	2.7369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.056
PM7_LUMO_Energy_ev	-0.106
PM7_COSMO_Area_square_ang	257.41
PM7_COSMO_Volue_cubic_ang	306.24
PM7_Electron_Affinity_ev	0.106
PM7_Ionization_Energy_ev	10.056
PM7_Energy_Gap_ev	9.95
PM7_Global_Hardness_ev	4.975
PM7_Global_Softness_ev	0.20100502512562815
PM7_Chemical_Potential_ev	-5.081
PM7_Electronigativity_ev	5.081
PM7_Back_Donation_Energy_ev	-1.24375
PM7_Electrophilicity_ev	2.5946292462311558
OPENEYE_Name	(1~{S},2~{S},5~{S},8~{R})-2,10,10-trimethyltricyclo[6.3.0.0^{1,5}]undec-6-ene-6-carboxylic acid
SMILES	C1=C(C2CCC(C23C1CC(C3)(C)C)C)C(=O)O
Canonical_SMILES	OC(=O)C1=C[C@@H]2[C@]3([C@@H]1CC[C@@H]3C)CC(C2)(C)C
InChI	1/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/t9-,10-,12+,15-/m0/s1
AuxInfo	1/1/N:13,14,15,5,4,1,6,7,10,8,2,9,3,12,11,16,17/E:(2,3)(16,17)/F:13,14,15,5,4,1,6,7,10,8,2,9,3,12,11,17,16/E:(2,3)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;;;s1s6;s2s4;s5;s7s8s9s10;s6s7;s10;s12;s12;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:1.8167,-2.4987,0;.8132,-2.4987,0;.223,-3.3059,0;-.3061,-.9568,0;;2.9445,-.9619,0;1.6339,.0015,0;2.1278,-1.5483,0;.5093,-1.5437,0;1.0046,.0045,0;1.3177,-.9528,0;2.6391,-.004,0;.8154,1.7442,0;2.4657,1.7374,0;4.3528,.3504,0;-.7712,-3.1984,0;.6269,-4.2207,0;2.1102,-2.9035,0;-.5542,-1.3909,0;-.7638,-.7555,0;-.4895,.1017,0;.05,.4975,0;3.4024,-.7611,0;3.1921,-1.3963,0;1.1454,.1082,0;1.6889,.4985,0;2.5312,-1.8438,0;.1046,-1.8373,0;1.4934,.1098,0;.3183,1.6902,0;1.3124,1.7983,0;.7613,2.2413,0;1.9682,1.6879,0;2.9633,1.7869,0;2.4162,2.2349,0;4.2516,.8401,0;4.4541,-.1392,0;4.8425,.4517,0;.3318,-4.6243,0;
Duplicates	DB06903
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06903.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06903.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06903.sdf