CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181483_s0 (97017)

Formula C₁₅H₂₂O₄

MW 266.34

InChIKey NVXJDQXVTHYURW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 1.5503

PSA 66.76

MR 70.7896

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.45377

PM7_Total_Energy_ev -3321.34927

PM7_Electronic_Energy_ev -25586.11582

PM7_Dipole_Debye 6.84153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.47

PM7_LUMO_Energy_ev 0.617

PM7_COSMO_Area_square_ang 262.04

PM7_COSMO_Volue_cubic_ang 328.38

PM7_Electron_Affinity_ev -0.617

PM7_Ionization_Energy_ev 9.47

PM7_Energy_Gap_ev 10.087

PM7_Global_Hardness_ev 5.0435

PM7_Global_Softness_ev 0.1982750074353128

PM7_Chemical_Potential_ev -4.4265

PM7_Electronigativity_ev 4.4265

PM7_Back_Donation_Energy_ev -1.260875

PM7_Electrophilicity_ev 1.9424905571527709

OPENEYE_Name (3~{R},3~{a}~{R},5~{a}~{S},8~{R},9~{b}~{S})-3~{a},8-dihydroxy-3,5~{a},9-trimethyl-4,5,6,7,8,9~{b}-hexahydro-3~{H}-benzo[g]benzofuran-2-one

SMILES C12=C(C(CCC1(CCC3(C2OC(=O)C3C)O)C)O)C

Canonical_SMILES O=C1O[C@@H]2[C@@]([C@H]1C)(O)CC[C@]1(C2=C(C)[C@H](O)CC1)C

InChI 1/C15H22O4/c1-8-10(16)4-5-14(3)6-7-15(18)9(2)13(17)19-12(15)11(8)14/h9-10,12,16,18H,4-7H2,1-3H3

InChI_3D 1S/C15H22O4/c1-8-10(16)4-5-14(3)6-7-15(18)9(2)13(17)19-12(15)11(8)14/h9-10,12,16,18H,4-7H2,1-3H3/t9-,10+,12-,14-,15+/m0/s1

AuxInfo 1/0/N:13,14,15,4,5,6,7,2,10,9,1,8,3,11,12,18,16,19,17/rA:41cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s6;s1;s2s4;s3;s1s5s6;s7s8s10;s2;s10;s11;d3;s3s8;s9;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;/rC:1.7358,1.0056,0;.8679,1.5134,0;3.817,2.5999,0;;.8679,-.4978,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;0,1.0056,0;4.224,1.6775,0;1.7371,0,0;3.4726,1.0054,0;.8679,2.5134,0;5.7424,2.5475,0;2.6025,.5011,0;4.3198,3.4643,0;2.814,2.4976,0;-1.7228,.6984,0;3.3714,2.0003,0;-.1701,-.4702,0;-.4925,.0864,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;2.1963,1.8057,0;-.1728,1.4748,0;4.5166,1.272,0;.3679,2.5134,0;1.3679,2.5134,0;.8679,3.0134,0;5.4939,2.9813,0;5.991,2.1136,0;6.1763,2.796,0;2.3519,.9338,0;2.853,.0684,0;3.0352,.7517,0;-2.045,1.0808,0;3.7769,2.2928,0;

Duplicates ChEBI181483_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181483_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181483_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181483_s0.sdf

Formula	C₁₅H₂₂O₄
MW	266.34
InChIKey	NVXJDQXVTHYURW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	1.5503
PSA	66.76
MR	70.7896
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.45377
PM7_Total_Energy_ev	-3321.34927
PM7_Electronic_Energy_ev	-25586.11582
PM7_Dipole_Debye	6.84153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.47
PM7_LUMO_Energy_ev	0.617
PM7_COSMO_Area_square_ang	262.04
PM7_COSMO_Volue_cubic_ang	328.38
PM7_Electron_Affinity_ev	-0.617
PM7_Ionization_Energy_ev	9.47
PM7_Energy_Gap_ev	10.087
PM7_Global_Hardness_ev	5.0435
PM7_Global_Softness_ev	0.1982750074353128
PM7_Chemical_Potential_ev	-4.4265
PM7_Electronigativity_ev	4.4265
PM7_Back_Donation_Energy_ev	-1.260875
PM7_Electrophilicity_ev	1.9424905571527709
OPENEYE_Name	(3~{R},3~{a}~{R},5~{a}~{S},8~{R},9~{b}~{S})-3~{a},8-dihydroxy-3,5~{a},9-trimethyl-4,5,6,7,8,9~{b}-hexahydro-3~{H}-benzo[g]benzofuran-2-one
SMILES	C12=C(C(CCC1(CCC3(C2OC(=O)C3C)O)C)O)C
Canonical_SMILES	O=C1O[C@@H]2[C@@]([C@H]1C)(O)CC[C@]1(C2=C(C)[C@H](O)CC1)C
InChI	1/C15H22O4/c1-8-10(16)4-5-14(3)6-7-15(18)9(2)13(17)19-12(15)11(8)14/h9-10,12,16,18H,4-7H2,1-3H3
InChI_3D	1S/C15H22O4/c1-8-10(16)4-5-14(3)6-7-15(18)9(2)13(17)19-12(15)11(8)14/h9-10,12,16,18H,4-7H2,1-3H3/t9-,10+,12-,14-,15+/m0/s1
AuxInfo	1/0/N:13,14,15,4,5,6,7,2,10,9,1,8,3,11,12,18,16,19,17/rA:41cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s6;s1;s2s4;s3;s1s5s6;s7s8s10;s2;s10;s11;d3;s3s8;s9;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;/rC:1.7358,1.0056,0;.8679,1.5134,0;3.817,2.5999,0;;.8679,-.4978,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;0,1.0056,0;4.224,1.6775,0;1.7371,0,0;3.4726,1.0054,0;.8679,2.5134,0;5.7424,2.5475,0;2.6025,.5011,0;4.3198,3.4643,0;2.814,2.4976,0;-1.7228,.6984,0;3.3714,2.0003,0;-.1701,-.4702,0;-.4925,.0864,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;2.1963,1.8057,0;-.1728,1.4748,0;4.5166,1.272,0;.3679,2.5134,0;1.3679,2.5134,0;.8679,3.0134,0;5.4939,2.9813,0;5.991,2.1136,0;6.1763,2.796,0;2.3519,.9338,0;2.853,.0684,0;3.0352,.7517,0;-2.045,1.0808,0;3.7769,2.2928,0;
Duplicates	ChEBI181483_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181483_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181483_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181483_s0.sdf