CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192354 (105992)

Formula C₁₄H₂₂O₃

MW 238.33

InChIKey PAYICKLNJFPNFZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

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 -0.41

logP 1.083

PSA 60.69

MR 65.8214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.34927

PM7_Total_Energy_ev -2902.02928

PM7_Electronic_Energy_ev -20555.77292

PM7_Dipole_Debye 1.55794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.123

PM7_LUMO_Energy_ev 1.09

PM7_COSMO_Area_square_ang 265.65

PM7_COSMO_Volue_cubic_ang 305.66

PM7_Electron_Affinity_ev -1.09

PM7_Ionization_Energy_ev 9.123

PM7_Energy_Gap_ev 10.213

PM7_Global_Hardness_ev 5.1065

PM7_Global_Softness_ev 0.19582884558895525

PM7_Chemical_Potential_ev -4.0165

PM7_Electronigativity_ev 4.0165

PM7_Back_Donation_Energy_ev -1.276625

PM7_Electrophilicity_ev 1.5795821257221188

OPENEYE_Name (1~{S},3~{E},5~{R},6~{R},8~{R},9~{R},10~{S})-3-(2-hydroxy-1-methyl-ethylidene)-10-methyl-tricyclo[4.4.0.0^{1,5}]decane-8,9-diol

SMILES C1(=C(C)CO)CC2C3C2(C1)C(C(C(C3)O)O)C

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

InChI 1/C14H22O3/c1-7(6-15)9-3-10-11-4-12(16)13(17)8(2)14(10,11)5-9/h8,10-13,15-17H,3-6H2,1-2H3

InChI_3D 1S/C14H22O3/c1-7(6-15)9-3-10-11-4-12(16)13(17)8(2)14(10,11)5-9/h8,10-13,15-17H,3-6H2,1-2H3/b9-7+/t8-,10-,11-,12-,13-,14+/m1/s1

AuxInfo 1/0/N:12,13,3,5,4,14,2,8,1,6,7,9,10,11,17,15,16/rA:39cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s1;;s3;s5s6;;s5;s8s9;s4s6s7s8;s2;s8;s2;s9;s10;s14;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s17;/rC:;-1.0286,1.4158,0;-.309,-.9511,0;1,0,0;2.3271,-2.3523,0;.5,-1.5388,0;1.4135,-1.9456,0;2.118,-.3633,0;3.1361,-1.7645,0;3.0316,-.77,0;1.309,-.9511,0;-2.0231,1.3113,0;2.6772,.4658,0;-.6219,2.3293,0;4.8183,-1.2822,0;3.4549,.928,0;-.2151,3.2429,0;-.559,-1.3841,0;-.7658,-.7477,0;.9477,.4973,0;1.4891,.104,0;2.6868,-2.6996,0;2.0475,-2.7668,0;.25,-1.9719,0;1.2102,-2.4024,0;1.7584,-.0159,0;3.3553,-2.2139,0;3.5304,-.8049,0;-1.9709,.814,0;-2.0754,1.8085,0;-2.5204,1.259,0;2.2627,.7454,0;3.0917,.1862,0;2.9568,.8803,0;-1.0787,2.5327,0;-.1651,2.126,0;5.178,-1.6295,0;3.9356,1.0658,0;-.509,3.6474,0;

Duplicates ChEBI192354

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192354.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192354.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192354.sdf

Formula	C₁₄H₂₂O₃
MW	238.33
InChIKey	PAYICKLNJFPNFZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
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	-0.41
logP	1.083
PSA	60.69
MR	65.8214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.34927
PM7_Total_Energy_ev	-2902.02928
PM7_Electronic_Energy_ev	-20555.77292
PM7_Dipole_Debye	1.55794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.123
PM7_LUMO_Energy_ev	1.09
PM7_COSMO_Area_square_ang	265.65
PM7_COSMO_Volue_cubic_ang	305.66
PM7_Electron_Affinity_ev	-1.09
PM7_Ionization_Energy_ev	9.123
PM7_Energy_Gap_ev	10.213
PM7_Global_Hardness_ev	5.1065
PM7_Global_Softness_ev	0.19582884558895525
PM7_Chemical_Potential_ev	-4.0165
PM7_Electronigativity_ev	4.0165
PM7_Back_Donation_Energy_ev	-1.276625
PM7_Electrophilicity_ev	1.5795821257221188
OPENEYE_Name	(1~{S},3~{E},5~{R},6~{R},8~{R},9~{R},10~{S})-3-(2-hydroxy-1-methyl-ethylidene)-10-methyl-tricyclo[4.4.0.0^{1,5}]decane-8,9-diol
SMILES	C1(=C(C)CO)CC2C3C2(C1)C(C(C(C3)O)O)C
Canonical_SMILES	OC/C(=C/1C[C@H]2[C@@]3(C1)[C@@H]2C[C@H]([C@@H]([C@H]3C)O)O)/C
InChI	1/C14H22O3/c1-7(6-15)9-3-10-11-4-12(16)13(17)8(2)14(10,11)5-9/h8,10-13,15-17H,3-6H2,1-2H3
InChI_3D	1S/C14H22O3/c1-7(6-15)9-3-10-11-4-12(16)13(17)8(2)14(10,11)5-9/h8,10-13,15-17H,3-6H2,1-2H3/b9-7+/t8-,10-,11-,12-,13-,14+/m1/s1
AuxInfo	1/0/N:12,13,3,5,4,14,2,8,1,6,7,9,10,11,17,15,16/rA:39cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s1;;s3;s5s6;;s5;s8s9;s4s6s7s8;s2;s8;s2;s9;s10;s14;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s17;/rC:;-1.0286,1.4158,0;-.309,-.9511,0;1,0,0;2.3271,-2.3523,0;.5,-1.5388,0;1.4135,-1.9456,0;2.118,-.3633,0;3.1361,-1.7645,0;3.0316,-.77,0;1.309,-.9511,0;-2.0231,1.3113,0;2.6772,.4658,0;-.6219,2.3293,0;4.8183,-1.2822,0;3.4549,.928,0;-.2151,3.2429,0;-.559,-1.3841,0;-.7658,-.7477,0;.9477,.4973,0;1.4891,.104,0;2.6868,-2.6996,0;2.0475,-2.7668,0;.25,-1.9719,0;1.2102,-2.4024,0;1.7584,-.0159,0;3.3553,-2.2139,0;3.5304,-.8049,0;-1.9709,.814,0;-2.0754,1.8085,0;-2.5204,1.259,0;2.2627,.7454,0;3.0917,.1862,0;2.9568,.8803,0;-1.0787,2.5327,0;-.1651,2.126,0;5.178,-1.6295,0;3.9356,1.0658,0;-.509,3.6474,0;
Duplicates	ChEBI192354
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192354.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192354.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192354.sdf