CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188184 (102540)

Formula C₁₅H₂₄O₂

MW 236.35

InChIKey NGFSLNSVVNJTOK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 2.5007

PSA 40.46

MR 69.2446

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.68966

PM7_Total_Energy_ev -2757.6893

PM7_Electronic_Energy_ev -21756.9781

PM7_Dipole_Debye 0.41235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.105

PM7_LUMO_Energy_ev 0.684

PM7_COSMO_Area_square_ang 251.65

PM7_COSMO_Volue_cubic_ang 314.89

PM7_Electron_Affinity_ev -0.684

PM7_Ionization_Energy_ev 10.105

PM7_Energy_Gap_ev 10.789

PM7_Global_Hardness_ev 5.3945

PM7_Global_Softness_ev 0.18537399202891836

PM7_Chemical_Potential_ev -4.7105

PM7_Electronigativity_ev 4.7105

PM7_Back_Donation_Energy_ev -1.348625

PM7_Electrophilicity_ev 2.056614167207341

OPENEYE_Name (3~{a}~{S},3~{b}~{R},5~{S},6~{a}~{R},7~{a}~{S})-3,3,7~{a}-trimethyl-4-methylene-2,3~{a},5,6,6~{a},7-hexahydro-1~{H}-cyclopenta[a]pentalene-3~{b},5-diol

SMILES C1(=C)C(CC2C1(C3C(C2)(CCC3(C)C)C)O)O

Canonical_SMILES O[C@H]1C[C@@H]2[C@@](C1=C)(O)[C@@H]1[C@@](C2)(C)CCC1(C)C

InChI 1/C15H24O2/c1-9-11(16)7-10-8-14(4)6-5-13(2,3)12(14)15(9,10)17/h10-12,16-17H,1,5-8H2,2-4H3

InChI_3D 1S/C15H24O2/c1-9-11(16)7-10-8-14(4)6-5-13(2,3)12(14)15(9,10)17/h10-12,16-17H,1,5-8H2,2-4H3/t10-,11-,12-,14-,15+/m0/s1

AuxInfo 1/0/N:2,14,15,13,4,3,5,6,1,8,7,9,12,11,10,16,17/E:(2,3)/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s1s5;s5s6;;s1s8s9;s3s6s9;s4s9;s11;s12;s12;s7;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:-3.4392,-.5809,0;-3.4456,-2.3309,0;-.308,.9554,0;;-3.9337,.9598,0;-2.1261,1.55,0;-4.2462,.0098,0;-2.9336,.9561,0;-1.6243,.0038,0;-2.628,.0038,0;-1.3119,.9579,0;-.8135,-.5882,0;-.7687,2.6215,0;.3545,-1.8914,0;-1.4844,-1.3298,0;-4.7493,-.8544,0;-2.3208,-.9478,0;-3.0135,-2.5825,0;-3.8795,-2.5793,0;-.3591,1.4528,0;.1813,1.0582,0;.4572,.2023,0;.249,-.4336,0;-4.4224,1.0655,0;-3.8796,1.4569,0;-2.4621,1.9203,0;-1.7921,1.9221,0;-4.7022,.2148,0;-2.4579,.8021,0;-1.1484,.1572,0;-1.244,2.7767,0;-.6135,3.0968,0;-.2934,2.4662,0;.7268,-1.5577,0;-.0179,-2.2251,0;.6882,-2.2638,0;-1.1136,-1.6652,0;-1.8198,-1.7006,0;-1.8552,-.9944,0;-5.2493,-.8526,0;-2.656,-1.3188,0;

Duplicates ChEBI188184

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188184.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188184.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188184.sdf

Formula	C₁₅H₂₄O₂
MW	236.35
InChIKey	NGFSLNSVVNJTOK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	2.5007
PSA	40.46
MR	69.2446
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.68966
PM7_Total_Energy_ev	-2757.6893
PM7_Electronic_Energy_ev	-21756.9781
PM7_Dipole_Debye	0.41235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.105
PM7_LUMO_Energy_ev	0.684
PM7_COSMO_Area_square_ang	251.65
PM7_COSMO_Volue_cubic_ang	314.89
PM7_Electron_Affinity_ev	-0.684
PM7_Ionization_Energy_ev	10.105
PM7_Energy_Gap_ev	10.789
PM7_Global_Hardness_ev	5.3945
PM7_Global_Softness_ev	0.18537399202891836
PM7_Chemical_Potential_ev	-4.7105
PM7_Electronigativity_ev	4.7105
PM7_Back_Donation_Energy_ev	-1.348625
PM7_Electrophilicity_ev	2.056614167207341
OPENEYE_Name	(3~{a}~{S},3~{b}~{R},5~{S},6~{a}~{R},7~{a}~{S})-3,3,7~{a}-trimethyl-4-methylene-2,3~{a},5,6,6~{a},7-hexahydro-1~{H}-cyclopenta[a]pentalene-3~{b},5-diol
SMILES	C1(=C)C(CC2C1(C3C(C2)(CCC3(C)C)C)O)O
Canonical_SMILES	O[C@H]1C[C@@H]2[C@@](C1=C)(O)[C@@H]1[C@@](C2)(C)CCC1(C)C
InChI	1/C15H24O2/c1-9-11(16)7-10-8-14(4)6-5-13(2,3)12(14)15(9,10)17/h10-12,16-17H,1,5-8H2,2-4H3
InChI_3D	1S/C15H24O2/c1-9-11(16)7-10-8-14(4)6-5-13(2,3)12(14)15(9,10)17/h10-12,16-17H,1,5-8H2,2-4H3/t10-,11-,12-,14-,15+/m0/s1
AuxInfo	1/0/N:2,14,15,13,4,3,5,6,1,8,7,9,12,11,10,16,17/E:(2,3)/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s1s5;s5s6;;s1s8s9;s3s6s9;s4s9;s11;s12;s12;s7;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:-3.4392,-.5809,0;-3.4456,-2.3309,0;-.308,.9554,0;;-3.9337,.9598,0;-2.1261,1.55,0;-4.2462,.0098,0;-2.9336,.9561,0;-1.6243,.0038,0;-2.628,.0038,0;-1.3119,.9579,0;-.8135,-.5882,0;-.7687,2.6215,0;.3545,-1.8914,0;-1.4844,-1.3298,0;-4.7493,-.8544,0;-2.3208,-.9478,0;-3.0135,-2.5825,0;-3.8795,-2.5793,0;-.3591,1.4528,0;.1813,1.0582,0;.4572,.2023,0;.249,-.4336,0;-4.4224,1.0655,0;-3.8796,1.4569,0;-2.4621,1.9203,0;-1.7921,1.9221,0;-4.7022,.2148,0;-2.4579,.8021,0;-1.1484,.1572,0;-1.244,2.7767,0;-.6135,3.0968,0;-.2934,2.4662,0;.7268,-1.5577,0;-.0179,-2.2251,0;.6882,-2.2638,0;-1.1136,-1.6652,0;-1.8198,-1.7006,0;-1.8552,-.9944,0;-5.2493,-.8526,0;-2.656,-1.3188,0;
Duplicates	ChEBI188184
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188184.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188184.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188184.sdf