CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193727_s0 (107040)

Formula C₉H₁₄O

MW 138.21

InChIKey BRMSNMZILBBMIX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 1.7235

PSA 20.23

MR 41.8368

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.19903

PM7_Total_Energy_ev -1589.44155

PM7_Electronic_Energy_ev -8984.35816

PM7_Dipole_Debye 2.06837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev 1.132

PM7_COSMO_Area_square_ang 179.42

PM7_COSMO_Volue_cubic_ang 186.58

PM7_Electron_Affinity_ev -1.132

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 10.219

PM7_Global_Hardness_ev 5.1095

PM7_Global_Softness_ev 0.1957138663274293

PM7_Chemical_Potential_ev -3.9775

PM7_Electronigativity_ev 3.9775

PM7_Back_Donation_Energy_ev -1.277375

PM7_Electrophilicity_ev 1.54814622272238

OPENEYE_Name (1~{R},2~{S},4~{R})-5,6-dimethylbicyclo[2.2.1]hept-5-en-2-ol

SMILES C1(=C(C2CC1CC2O)C)C

Canonical_SMILES O[C@H]1C[C@H]2C[C@@H]1C(=C2C)C

InChI 1/C9H14O/c1-5-6(2)8-3-7(5)4-9(8)10/h7-10H,3-4H2,1-2H3

InChI_3D 1S/C9H14O/c1-5-6(2)8-3-7(5)4-9(8)10/h7-10H,3-4H2,1-2H3/t7-,8-,9+/m1/s1

AuxInfo 1/0/N:8,9,3,4,1,2,5,6,7,10/rA:24cCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;;;s1s3s4;s2s3;s4s6;s1;s2;s7;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;0,1.018,0;-.4473,.4988,0;-1.7572,0,0;-.8638,-.5038,0;-.8786,1.5322,0;-1.7572,1.018,0;.8671,-.4981,0;.8675,1.5154,0;-3.48,.7107,0;-.0511,.8038,0;-.0506,.1945,0;-1.925,-.471,0;-2.2499,.0852,0;-.8602,-1.0038,0;-.8786,2.0322,0;-1.9301,1.4872,0;.6181,-.9317,0;1.1162,-.0645,0;1.3007,-.7471,0;.6188,1.9492,0;1.1162,1.0817,0;1.3012,1.7642,0;-3.8022,1.0931,0;

Duplicates ChEBI193727_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193727_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193727_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193727_s0.sdf

Formula	C₉H₁₄O
MW	138.21
InChIKey	BRMSNMZILBBMIX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	1.7235
PSA	20.23
MR	41.8368
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.19903
PM7_Total_Energy_ev	-1589.44155
PM7_Electronic_Energy_ev	-8984.35816
PM7_Dipole_Debye	2.06837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	1.132
PM7_COSMO_Area_square_ang	179.42
PM7_COSMO_Volue_cubic_ang	186.58
PM7_Electron_Affinity_ev	-1.132
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	10.219
PM7_Global_Hardness_ev	5.1095
PM7_Global_Softness_ev	0.1957138663274293
PM7_Chemical_Potential_ev	-3.9775
PM7_Electronigativity_ev	3.9775
PM7_Back_Donation_Energy_ev	-1.277375
PM7_Electrophilicity_ev	1.54814622272238
OPENEYE_Name	(1~{R},2~{S},4~{R})-5,6-dimethylbicyclo[2.2.1]hept-5-en-2-ol
SMILES	C1(=C(C2CC1CC2O)C)C
Canonical_SMILES	O[C@H]1C[C@H]2C[C@@H]1C(=C2C)C
InChI	1/C9H14O/c1-5-6(2)8-3-7(5)4-9(8)10/h7-10H,3-4H2,1-2H3
InChI_3D	1S/C9H14O/c1-5-6(2)8-3-7(5)4-9(8)10/h7-10H,3-4H2,1-2H3/t7-,8-,9+/m1/s1
AuxInfo	1/0/N:8,9,3,4,1,2,5,6,7,10/rA:24cCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;;;s1s3s4;s2s3;s4s6;s1;s2;s7;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;0,1.018,0;-.4473,.4988,0;-1.7572,0,0;-.8638,-.5038,0;-.8786,1.5322,0;-1.7572,1.018,0;.8671,-.4981,0;.8675,1.5154,0;-3.48,.7107,0;-.0511,.8038,0;-.0506,.1945,0;-1.925,-.471,0;-2.2499,.0852,0;-.8602,-1.0038,0;-.8786,2.0322,0;-1.9301,1.4872,0;.6181,-.9317,0;1.1162,-.0645,0;1.3007,-.7471,0;.6188,1.9492,0;1.1162,1.0817,0;1.3012,1.7642,0;-3.8022,1.0931,0;
Duplicates	ChEBI193727_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193727_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193727_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193727_s0.sdf