CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181801_s0 (97210)

Formula C₁₉H₃₀O₄

MW 322.44

InChIKey ILEDHMVFQOCEJU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 3.8663

PSA 52.6

MR 88.895

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.72159

PM7_Total_Energy_ev -3917.78567

PM7_Electronic_Energy_ev -34306.96841

PM7_Dipole_Debye 4.07632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.622

PM7_LUMO_Energy_ev 1.051

PM7_COSMO_Area_square_ang 328.86

PM7_COSMO_Volue_cubic_ang 416.26

PM7_Electron_Affinity_ev -1.051

PM7_Ionization_Energy_ev 9.622

PM7_Energy_Gap_ev 10.673

PM7_Global_Hardness_ev 5.3365

PM7_Global_Softness_ev 0.18738873793685

PM7_Chemical_Potential_ev -4.2855

PM7_Electronigativity_ev 4.2855

PM7_Back_Donation_Energy_ev -1.334125

PM7_Electrophilicity_ev 1.7207448936568912

OPENEYE_Name [(1~{S},2~{S},5~{R},8~{S},9~{S})-2-acetoxy-4,4,8-trimethyl-9-tricyclo[6.3.1.0^{1,5}]dodecanyl] acetate

SMILES C(=O)(C)OC1CCC23CC1(CCC2C(CC3OC(=O)C)(C)C)C

Canonical_SMILES CC(=O)O[C@H]1CC[C@@]23C[C@]1(C)CC[C@@H]3C(C[C@@H]2OC(=O)C)(C)C

InChI 1/C19H30O4/c1-12(20)22-15-7-9-19-11-18(15,5)8-6-14(19)17(3,4)10-16(19)23-13(2)21/h14-16H,6-11H2,1-5H3

InChI_3D 1S/C19H30O4/c1-12(20)22-15-7-9-19-11-18(15,5)8-6-14(19)17(3,4)10-16(19)23-13(2)21/h14-16H,6-11H2,1-5H3/t14-,15+,16+,18+,19+/m1/s1

AuxInfo 1/0/N:15,16,18,19,17,3,4,6,5,7,8,1,2,9,10,11,14,13,12,20,21,22,23/E:(3,4)/rA:53cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;;;s3;s4;s7;s5s8s9s11;s6s8s10;s7s9;s1;s2;s13;s14;s14;d1;d2;s1s10;s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:.0884,2.5089,0;.3218,-2.6804,0;-3.049,.0127,0;;-.5131,-.8789,0;-2.5439,.8941,0;-2.0064,-2.4393,0;-1.0182,.0076,0;-2.5334,-.8743,0;-.5131,.8846,0;-1.1874,-1.8306,0;-1.513,-.8635,0;-1.5234,.8941,0;-2.8385,-1.8481,0;-.0797,3.4946,0;.8311,-3.541,0;-1.5152,2.6441,0;-3.6974,-3.3728,0;-4.4446,-1.1532,0;1.0262,2.1616,0;.8125,-1.8091,0;-.6812,1.8704,0;-.6781,-2.6912,0;-3.431,-.3099,0;-3.433,.3329,0;.3831,.3213,0;.3822,-.3224,0;-.0447,-1.0538,0;-.6058,-1.3702,0;-3.0141,1.0641,0;-2.4576,1.3866,0;-1.6679,-2.8073,0;-2.337,-2.8144,0;-.6347,.3285,0;-.6343,-.3127,0;-3.0303,-.9299,0;-.0429,1.0548,0;-.7328,-1.6224,0;.4132,3.5787,0;-.5726,3.4105,0;-.1638,3.9875,0;.4008,-3.7957,0;1.2614,-3.2864,0;1.0858,-3.9713,0;-2.0152,2.6464,0;-1.0152,2.6417,0;-1.5128,3.1441,0;-3.2618,-3.6182,0;-4.1331,-3.1274,0;-3.9428,-3.8084,0;-4.6432,-1.6121,0;-4.2461,-.6943,0;-4.9035,-.9547,0;

Duplicates ChEBI181801_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181801_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181801_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181801_s0.sdf

Formula	C₁₉H₃₀O₄
MW	322.44
InChIKey	ILEDHMVFQOCEJU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	3.8663
PSA	52.6
MR	88.895
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.72159
PM7_Total_Energy_ev	-3917.78567
PM7_Electronic_Energy_ev	-34306.96841
PM7_Dipole_Debye	4.07632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.622
PM7_LUMO_Energy_ev	1.051
PM7_COSMO_Area_square_ang	328.86
PM7_COSMO_Volue_cubic_ang	416.26
PM7_Electron_Affinity_ev	-1.051
PM7_Ionization_Energy_ev	9.622
PM7_Energy_Gap_ev	10.673
PM7_Global_Hardness_ev	5.3365
PM7_Global_Softness_ev	0.18738873793685
PM7_Chemical_Potential_ev	-4.2855
PM7_Electronigativity_ev	4.2855
PM7_Back_Donation_Energy_ev	-1.334125
PM7_Electrophilicity_ev	1.7207448936568912
OPENEYE_Name	[(1~{S},2~{S},5~{R},8~{S},9~{S})-2-acetoxy-4,4,8-trimethyl-9-tricyclo[6.3.1.0^{1,5}]dodecanyl] acetate
SMILES	C(=O)(C)OC1CCC23CC1(CCC2C(CC3OC(=O)C)(C)C)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@@]23C[C@]1(C)CC[C@@H]3C(C[C@@H]2OC(=O)C)(C)C
InChI	1/C19H30O4/c1-12(20)22-15-7-9-19-11-18(15,5)8-6-14(19)17(3,4)10-16(19)23-13(2)21/h14-16H,6-11H2,1-5H3
InChI_3D	1S/C19H30O4/c1-12(20)22-15-7-9-19-11-18(15,5)8-6-14(19)17(3,4)10-16(19)23-13(2)21/h14-16H,6-11H2,1-5H3/t14-,15+,16+,18+,19+/m1/s1
AuxInfo	1/0/N:15,16,18,19,17,3,4,6,5,7,8,1,2,9,10,11,14,13,12,20,21,22,23/E:(3,4)/rA:53cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;;;s3;s4;s7;s5s8s9s11;s6s8s10;s7s9;s1;s2;s13;s14;s14;d1;d2;s1s10;s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:.0884,2.5089,0;.3218,-2.6804,0;-3.049,.0127,0;;-.5131,-.8789,0;-2.5439,.8941,0;-2.0064,-2.4393,0;-1.0182,.0076,0;-2.5334,-.8743,0;-.5131,.8846,0;-1.1874,-1.8306,0;-1.513,-.8635,0;-1.5234,.8941,0;-2.8385,-1.8481,0;-.0797,3.4946,0;.8311,-3.541,0;-1.5152,2.6441,0;-3.6974,-3.3728,0;-4.4446,-1.1532,0;1.0262,2.1616,0;.8125,-1.8091,0;-.6812,1.8704,0;-.6781,-2.6912,0;-3.431,-.3099,0;-3.433,.3329,0;.3831,.3213,0;.3822,-.3224,0;-.0447,-1.0538,0;-.6058,-1.3702,0;-3.0141,1.0641,0;-2.4576,1.3866,0;-1.6679,-2.8073,0;-2.337,-2.8144,0;-.6347,.3285,0;-.6343,-.3127,0;-3.0303,-.9299,0;-.0429,1.0548,0;-.7328,-1.6224,0;.4132,3.5787,0;-.5726,3.4105,0;-.1638,3.9875,0;.4008,-3.7957,0;1.2614,-3.2864,0;1.0858,-3.9713,0;-2.0152,2.6464,0;-1.0152,2.6417,0;-1.5128,3.1441,0;-3.2618,-3.6182,0;-4.1331,-3.1274,0;-3.9428,-3.8084,0;-4.6432,-1.6121,0;-4.2461,-.6943,0;-4.9035,-.9547,0;
Duplicates	ChEBI181801_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181801_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181801_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181801_s0.sdf