CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182900_s0 (97823)

Formula C₁₅H₂₄O₃

MW 252.35

InChIKey CKASNEFFHUIZEG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 2.0714

PSA 57.53

MR 71.5586

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.12435

PM7_Total_Energy_ev -3052.56645

PM7_Electronic_Energy_ev -23931.07413

PM7_Dipole_Debye 4.53225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.687

PM7_LUMO_Energy_ev -0.08

PM7_COSMO_Area_square_ang 258.94

PM7_COSMO_Volue_cubic_ang 323.79

PM7_Electron_Affinity_ev 0.08

PM7_Ionization_Energy_ev 9.687

PM7_Energy_Gap_ev 9.607

PM7_Global_Hardness_ev 4.8035

PM7_Global_Softness_ev 0.20818153429790778

PM7_Chemical_Potential_ev -4.8835

PM7_Electronigativity_ev 4.8835

PM7_Back_Donation_Energy_ev -1.200875

PM7_Electrophilicity_ev 2.482416180909753

OPENEYE_Name (4~{S},4~{a}~{S},8~{a}~{R})-4-hydroxy-4-(hydroxymethyl)-3,4~{a},8,8-tetramethyl-5,6,7,8~{a}-tetrahydronaphthalen-1-one

SMILES C1=C(C(C2(CCCC(C2C1=O)(C)C)C)(CO)O)C

Canonical_SMILES OC[C@]1(O)C(=CC(=O)[C@H]2[C@]1(C)CCCC2(C)C)C

InChI 1/C15H24O3/c1-10-8-11(17)12-13(2,3)6-5-7-14(12,4)15(10,18)9-16/h8,12,16,18H,5-7,9H2,1-4H3

InChI_3D 1S/C15H24O3/c1-10-8-11(17)12-13(2,3)6-5-7-14(12,4)15(10,18)9-16/h8,12,16,18H,5-7,9H2,1-4H3/t12-,14+,15+/m1/s1

AuxInfo 1/0/N:11,13,14,12,4,6,5,1,15,2,3,7,10,9,8,18,16,17/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;s3;s2;s5s7s8;s6s7;s2;s9;s10;s10;s8;d3;s8;s15;s1;s4;s4;s5;s5;s6;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;/rC:0,-1.0057,0;;.8679,-1.5035,0;3.4735,.0022,0;2.6012,.5067,0;3.4748,-1.0035,0;1.7371,-1.0057,0;.8679,.5078,0;1.7358,0,0;2.6038,-1.5046,0;-.8675,.4975,0;2.6037,-.4968,0;3.7279,-2.8458,0;1.9613,-2.2709,0;-.2596,1.8462,0;.8676,-2.5035,0;1.9954,1.8462,0;-.9038,2.611,0;-.4327,-1.2563,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;3.9672,-.9165,0;3.6455,-1.4734,0;1.3044,-.7552,0;-1.1162,.0638,0;-.6187,.9312,0;-1.3012,.7462,0;2.3553,-.9307,0;2.8521,-.0629,0;3.0376,-.7452,0;4.1111,-2.5247,0;3.3447,-3.167,0;4.0491,-3.229,0;2.3444,-2.5921,0;1.5781,-1.9496,0;1.64,-2.654,0;-.642,1.5241,0;.1228,2.1683,0;1.8253,2.3164,0;-1.3961,2.5232,0;

Duplicates ChEBI182900_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182900_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182900_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182900_s0.sdf

Formula	C₁₅H₂₄O₃
MW	252.35
InChIKey	CKASNEFFHUIZEG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	2.0714
PSA	57.53
MR	71.5586
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.12435
PM7_Total_Energy_ev	-3052.56645
PM7_Electronic_Energy_ev	-23931.07413
PM7_Dipole_Debye	4.53225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.687
PM7_LUMO_Energy_ev	-0.08
PM7_COSMO_Area_square_ang	258.94
PM7_COSMO_Volue_cubic_ang	323.79
PM7_Electron_Affinity_ev	0.08
PM7_Ionization_Energy_ev	9.687
PM7_Energy_Gap_ev	9.607
PM7_Global_Hardness_ev	4.8035
PM7_Global_Softness_ev	0.20818153429790778
PM7_Chemical_Potential_ev	-4.8835
PM7_Electronigativity_ev	4.8835
PM7_Back_Donation_Energy_ev	-1.200875
PM7_Electrophilicity_ev	2.482416180909753
OPENEYE_Name	(4~{S},4~{a}~{S},8~{a}~{R})-4-hydroxy-4-(hydroxymethyl)-3,4~{a},8,8-tetramethyl-5,6,7,8~{a}-tetrahydronaphthalen-1-one
SMILES	C1=C(C(C2(CCCC(C2C1=O)(C)C)C)(CO)O)C
Canonical_SMILES	OC[C@]1(O)C(=CC(=O)[C@H]2[C@]1(C)CCCC2(C)C)C
InChI	1/C15H24O3/c1-10-8-11(17)12-13(2,3)6-5-7-14(12,4)15(10,18)9-16/h8,12,16,18H,5-7,9H2,1-4H3
InChI_3D	1S/C15H24O3/c1-10-8-11(17)12-13(2,3)6-5-7-14(12,4)15(10,18)9-16/h8,12,16,18H,5-7,9H2,1-4H3/t12-,14+,15+/m1/s1
AuxInfo	1/0/N:11,13,14,12,4,6,5,1,15,2,3,7,10,9,8,18,16,17/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;s3;s2;s5s7s8;s6s7;s2;s9;s10;s10;s8;d3;s8;s15;s1;s4;s4;s5;s5;s6;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;/rC:0,-1.0057,0;;.8679,-1.5035,0;3.4735,.0022,0;2.6012,.5067,0;3.4748,-1.0035,0;1.7371,-1.0057,0;.8679,.5078,0;1.7358,0,0;2.6038,-1.5046,0;-.8675,.4975,0;2.6037,-.4968,0;3.7279,-2.8458,0;1.9613,-2.2709,0;-.2596,1.8462,0;.8676,-2.5035,0;1.9954,1.8462,0;-.9038,2.611,0;-.4327,-1.2563,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;3.9672,-.9165,0;3.6455,-1.4734,0;1.3044,-.7552,0;-1.1162,.0638,0;-.6187,.9312,0;-1.3012,.7462,0;2.3553,-.9307,0;2.8521,-.0629,0;3.0376,-.7452,0;4.1111,-2.5247,0;3.3447,-3.167,0;4.0491,-3.229,0;2.3444,-2.5921,0;1.5781,-1.9496,0;1.64,-2.654,0;-.642,1.5241,0;.1228,2.1683,0;1.8253,2.3164,0;-1.3961,2.5232,0;
Duplicates	ChEBI182900_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182900_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182900_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182900_s0.sdf