CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49301_s0 (14224)

Formula C₉H₁₆

MW 124.23

InChIKey BNRNAKTVFSZAFA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 2.9767

PSA 0

MR 41.149

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.03308

PM7_Total_Energy_ev -1322.32946

PM7_Electronic_Energy_ev -7912.6781

PM7_Dipole_Debye 0.04818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.581

PM7_LUMO_Energy_ev 3.761

PM7_COSMO_Area_square_ang 169.53

PM7_COSMO_Volue_cubic_ang 179.03

PM7_Electron_Affinity_ev -3.761

PM7_Ionization_Energy_ev 10.581

PM7_Energy_Gap_ev 14.342

PM7_Global_Hardness_ev 7.171

PM7_Global_Softness_ev 0.13945056477478734

PM7_Chemical_Potential_ev -3.41

PM7_Electronigativity_ev 3.41

PM7_Back_Donation_Energy_ev -1.79275

PM7_Electrophilicity_ev 0.8107725561288524

OPENEYE_Name (3~{a}~{R},7~{a}~{S})-2,3,3~{a},4,5,6,7,7~{a}-octahydro-1~{H}-indene

SMILES C1CCC2CCCC2C1

Canonical_SMILES C1CC[C@H]2[C@@H](C1)CCC2

InChI 1/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2

InChI_3D 1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)(4,5)(6,7)(8,9)/rA:25cCCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;s3;s3;s4s6;s5s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;0,-1.0058,0;3.2858,-.5036,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,0,0;1.736,-1.0071,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;3.6573,-.169,0;3.6574,-.8382,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;1.3023,-.2487,0;2.1405,-.7132,0;

Duplicates ChEBI49301_s0;ChEBI49306;ChEBI49308;ChEBI49309

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49301_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49301_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49301_s0.sdf

Formula	C₉H₁₆
MW	124.23
InChIKey	BNRNAKTVFSZAFA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	2.9767
PSA	0
MR	41.149
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.03308
PM7_Total_Energy_ev	-1322.32946
PM7_Electronic_Energy_ev	-7912.6781
PM7_Dipole_Debye	0.04818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.581
PM7_LUMO_Energy_ev	3.761
PM7_COSMO_Area_square_ang	169.53
PM7_COSMO_Volue_cubic_ang	179.03
PM7_Electron_Affinity_ev	-3.761
PM7_Ionization_Energy_ev	10.581
PM7_Energy_Gap_ev	14.342
PM7_Global_Hardness_ev	7.171
PM7_Global_Softness_ev	0.13945056477478734
PM7_Chemical_Potential_ev	-3.41
PM7_Electronigativity_ev	3.41
PM7_Back_Donation_Energy_ev	-1.79275
PM7_Electrophilicity_ev	0.8107725561288524
OPENEYE_Name	(3~{a}~{R},7~{a}~{S})-2,3,3~{a},4,5,6,7,7~{a}-octahydro-1~{H}-indene
SMILES	C1CCC2CCCC2C1
Canonical_SMILES	C1CC[C@H]2[C@@H](C1)CCC2
InChI	1/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2
InChI_3D	1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)(4,5)(6,7)(8,9)/rA:25cCCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;s3;s3;s4s6;s5s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;0,-1.0058,0;3.2858,-.5036,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,0,0;1.736,-1.0071,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;3.6573,-.169,0;3.6574,-.8382,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;1.3023,-.2487,0;2.1405,-.7132,0;
Duplicates	ChEBI49301_s0;ChEBI49306;ChEBI49308;ChEBI49309
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49301_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49301_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49301_s0.sdf