CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191238 (105080)

Formula C₁₅H₂₆O₃

MW 254.37

InChIKey NPIIWZCGVADPIE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.7191

PSA 60.69

MR 72.7424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.08477

PM7_Total_Energy_ev -3079.89877

PM7_Electronic_Energy_ev -23553.47279

PM7_Dipole_Debye 2.82189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.874

PM7_LUMO_Energy_ev 1.053

PM7_COSMO_Area_square_ang 282.07

PM7_COSMO_Volue_cubic_ang 339.82

PM7_Electron_Affinity_ev -1.053

PM7_Ionization_Energy_ev 9.874

PM7_Energy_Gap_ev 10.927

PM7_Global_Hardness_ev 5.4635

PM7_Global_Softness_ev 0.18303285439736433

PM7_Chemical_Potential_ev -4.4105

PM7_Electronigativity_ev 4.4105

PM7_Back_Donation_Energy_ev -1.365875

PM7_Electrophilicity_ev 1.7802242381257436

OPENEYE_Name (3~{R},5~{R},6~{S},7~{R},8~{R},10~{S})-10-(hydroxymethyl)-3-isopropenyl-6-methyl-spiro[4.5]decane-7,8-diol

SMILES C=C(C1CCC2(C1)C(CC(C(C2C)O)O)CO)C

Canonical_SMILES OC[C@H]1C[C@@H](O)[C@@H]([C@H]([C@]21CC[C@H](C2)C(=C)C)C)O

InChI 1/C15H26O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h10-14,16-18H,1,4-8H2,2-3H3

InChI_3D 1S/C15H26O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h10-14,16-18H,1,4-8H2,2-3H3/t10-,11-,12-,13-,14-,15+/m1/s1

AuxInfo 1/0/N:1,13,14,3,4,6,5,15,2,9,7,8,10,11,12,18,16,17/rA:44cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s2s3s5;s6;;s6;s9s10;s4s5s8s9;s2;s9;s8;s10;s11;s15;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;/rC:3.0266,2.152,0;3.773,1.4866,0;3.575,-.5016,0;2.617,-.8182,0;2.6088,.8144,0;.5073,-.869,0;3.57,.5074,0;1.5163,-.869,0;1.5163,.8746,0;;.5073,.8746,0;2.0197,-.0049,0;4.7225,1.8003,0;1.2146,2.5984,0;1.2102,-2.592,0;-1.3377,-1.1283,0;-1.1364,1.4753,0;1.0352,-3.5766,0;3.1281,2.6416,0;2.5518,1.9951,0;4.072,-.4469,0;3.6814,-.9901,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;2.8099,1.2722,0;.5949,-1.3613,0;.038,-1.0415,0;4.0675,.4576,0;1.9857,-1.0412,0;1.9866,1.0444,0;-.3831,.3213,0;.5945,1.3669,0;4.8794,1.3256,0;4.5656,2.2751,0;5.1973,1.9572,0;.7221,2.5122,0;1.7071,2.6846,0;1.1284,3.0909,0;1.7025,-2.6795,0;.7179,-2.5046,0;-1.808,-.9584,0;-1.2225,1.9679,0;.5652,-3.747,0;

Duplicates ChEBI191238

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191238.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191238.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191238.sdf

Formula	C₁₅H₂₆O₃
MW	254.37
InChIKey	NPIIWZCGVADPIE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.7191
PSA	60.69
MR	72.7424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.08477
PM7_Total_Energy_ev	-3079.89877
PM7_Electronic_Energy_ev	-23553.47279
PM7_Dipole_Debye	2.82189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.874
PM7_LUMO_Energy_ev	1.053
PM7_COSMO_Area_square_ang	282.07
PM7_COSMO_Volue_cubic_ang	339.82
PM7_Electron_Affinity_ev	-1.053
PM7_Ionization_Energy_ev	9.874
PM7_Energy_Gap_ev	10.927
PM7_Global_Hardness_ev	5.4635
PM7_Global_Softness_ev	0.18303285439736433
PM7_Chemical_Potential_ev	-4.4105
PM7_Electronigativity_ev	4.4105
PM7_Back_Donation_Energy_ev	-1.365875
PM7_Electrophilicity_ev	1.7802242381257436
OPENEYE_Name	(3~{R},5~{R},6~{S},7~{R},8~{R},10~{S})-10-(hydroxymethyl)-3-isopropenyl-6-methyl-spiro[4.5]decane-7,8-diol
SMILES	C=C(C1CCC2(C1)C(CC(C(C2C)O)O)CO)C
Canonical_SMILES	OC[C@H]1C[C@@H](O)[C@@H]([C@H]([C@]21CC[C@H](C2)C(=C)C)C)O
InChI	1/C15H26O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h10-14,16-18H,1,4-8H2,2-3H3
InChI_3D	1S/C15H26O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h10-14,16-18H,1,4-8H2,2-3H3/t10-,11-,12-,13-,14-,15+/m1/s1
AuxInfo	1/0/N:1,13,14,3,4,6,5,15,2,9,7,8,10,11,12,18,16,17/rA:44cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s2s3s5;s6;;s6;s9s10;s4s5s8s9;s2;s9;s8;s10;s11;s15;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;/rC:3.0266,2.152,0;3.773,1.4866,0;3.575,-.5016,0;2.617,-.8182,0;2.6088,.8144,0;.5073,-.869,0;3.57,.5074,0;1.5163,-.869,0;1.5163,.8746,0;;.5073,.8746,0;2.0197,-.0049,0;4.7225,1.8003,0;1.2146,2.5984,0;1.2102,-2.592,0;-1.3377,-1.1283,0;-1.1364,1.4753,0;1.0352,-3.5766,0;3.1281,2.6416,0;2.5518,1.9951,0;4.072,-.4469,0;3.6814,-.9901,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;2.8099,1.2722,0;.5949,-1.3613,0;.038,-1.0415,0;4.0675,.4576,0;1.9857,-1.0412,0;1.9866,1.0444,0;-.3831,.3213,0;.5945,1.3669,0;4.8794,1.3256,0;4.5656,2.2751,0;5.1973,1.9572,0;.7221,2.5122,0;1.7071,2.6846,0;1.1284,3.0909,0;1.7025,-2.6795,0;.7179,-2.5046,0;-1.808,-.9584,0;-1.2225,1.9679,0;.5652,-3.747,0;
Duplicates	ChEBI191238
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191238.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191238.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191238.sdf