CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192758_s0 (106305)

Formula C₁₅H₂₄

MW 204.35

InChIKey OIAYFYKNRJTMOA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 1

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 1

XLogP3 0

XLogP 5.32

logP 4.8693

PSA 0

MR 68.523

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.42989

PM7_Total_Energy_ev -2165.80089

PM7_Electronic_Energy_ev -16863.78666

PM7_Dipole_Debye 1.16727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev 0.98

PM7_COSMO_Area_square_ang 242.84

PM7_COSMO_Volue_cubic_ang 294.77

PM7_Electron_Affinity_ev -0.98

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 9.66

PM7_Global_Hardness_ev 4.83

PM7_Global_Softness_ev 0.2070393374741201

PM7_Chemical_Potential_ev -3.85

PM7_Electronigativity_ev 3.85

PM7_Back_Donation_Energy_ev -1.2075

PM7_Electrophilicity_ev 1.5344202898550725

OPENEYE_Name (3~{a}~{R},6~{Z},9~{a}~{R})-3~{a},4,6,9~{a}-tetramethyl-2,3,8,9-tetrahydro-1~{H}-cyclopenta[8]annulene

SMILES C1=C(C2(CCCC2(CCC=C1C)C)C)C

Canonical_SMILES CC1=CCC[C@@]2([C@@](C(=C1)C)(C)CCC2)C

InChI 1/C15H24/c1-12-7-5-8-14(3)9-6-10-15(14,4)13(2)11-12/h7,11H,5-6,8-10H2,1-4H3

InChI_3D 1S/C15H24/c1-12-7-5-8-14(3)9-6-10-15(14,4)13(2)11-12/h7,11H,5-6,8-10H2,1-4H3/b12-7-,13-11+/t14-,15-/m0/s1

AuxInfo 1/0/N:12,13,15,14,5,7,2,6,9,8,1,3,4,11,10/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1w2;w1;s2;s5;;s7;s7;s4s8;s6s9s10;s3;s4;s10;s11;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.702,-1.7072,0;;-.0051,-1,0;1.7222,-1.7173,0;.7121,.7071,0;1.7122,.7071,0;3.9685,-.4942,0;3.3893,-1.3096,0;3.3721,.3085,0;2.435,-1.0106,0;2.4243,-.0105,0;-.93,-1.3803,0;2.3804,-3.3388,0;1.5099,-.6309,0;2.8272,1.6925,0;.5084,-2.1682,0;-.4611,.1933,0;.2797,.9581,0;.8421,1.1899,0;1.5834,1.1902,0;2.1459,.956,0;4.3365,-.1557,0;4.3436,-.8248,0;3.8249,-1.555,0;3.1908,-1.7685,0;3.1639,.7631,0;3.8024,.5631,0;-1.1201,-.9179,0;-1.3924,-1.5704,0;-.7398,-1.8427,0;1.9171,-3.5269,0;2.8437,-3.1507,0;2.5685,-3.8021,0;1.6998,-.1683,0;1.32,-1.0934,0;1.0474,-.441,0;2.3406,1.8076,0;3.3137,1.5774,0;2.9423,2.1791,0;

Duplicates ChEBI192758_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192758_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192758_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192758_s0.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	OIAYFYKNRJTMOA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	1
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	1
XLogP3	0
XLogP	5.32
logP	4.8693
PSA	0
MR	68.523
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.42989
PM7_Total_Energy_ev	-2165.80089
PM7_Electronic_Energy_ev	-16863.78666
PM7_Dipole_Debye	1.16727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	0.98
PM7_COSMO_Area_square_ang	242.84
PM7_COSMO_Volue_cubic_ang	294.77
PM7_Electron_Affinity_ev	-0.98
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	9.66
PM7_Global_Hardness_ev	4.83
PM7_Global_Softness_ev	0.2070393374741201
PM7_Chemical_Potential_ev	-3.85
PM7_Electronigativity_ev	3.85
PM7_Back_Donation_Energy_ev	-1.2075
PM7_Electrophilicity_ev	1.5344202898550725
OPENEYE_Name	(3~{a}~{R},6~{Z},9~{a}~{R})-3~{a},4,6,9~{a}-tetramethyl-2,3,8,9-tetrahydro-1~{H}-cyclopenta[8]annulene
SMILES	C1=C(C2(CCCC2(CCC=C1C)C)C)C
Canonical_SMILES	CC1=CCC[C@@]2([C@@](C(=C1)C)(C)CCC2)C
InChI	1/C15H24/c1-12-7-5-8-14(3)9-6-10-15(14,4)13(2)11-12/h7,11H,5-6,8-10H2,1-4H3
InChI_3D	1S/C15H24/c1-12-7-5-8-14(3)9-6-10-15(14,4)13(2)11-12/h7,11H,5-6,8-10H2,1-4H3/b12-7-,13-11+/t14-,15-/m0/s1
AuxInfo	1/0/N:12,13,15,14,5,7,2,6,9,8,1,3,4,11,10/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1w2;w1;s2;s5;;s7;s7;s4s8;s6s9s10;s3;s4;s10;s11;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.702,-1.7072,0;;-.0051,-1,0;1.7222,-1.7173,0;.7121,.7071,0;1.7122,.7071,0;3.9685,-.4942,0;3.3893,-1.3096,0;3.3721,.3085,0;2.435,-1.0106,0;2.4243,-.0105,0;-.93,-1.3803,0;2.3804,-3.3388,0;1.5099,-.6309,0;2.8272,1.6925,0;.5084,-2.1682,0;-.4611,.1933,0;.2797,.9581,0;.8421,1.1899,0;1.5834,1.1902,0;2.1459,.956,0;4.3365,-.1557,0;4.3436,-.8248,0;3.8249,-1.555,0;3.1908,-1.7685,0;3.1639,.7631,0;3.8024,.5631,0;-1.1201,-.9179,0;-1.3924,-1.5704,0;-.7398,-1.8427,0;1.9171,-3.5269,0;2.8437,-3.1507,0;2.5685,-3.8021,0;1.6998,-.1683,0;1.32,-1.0934,0;1.0474,-.441,0;2.3406,1.8076,0;3.3137,1.5774,0;2.9423,2.1791,0;
Duplicates	ChEBI192758_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192758_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192758_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192758_s0.sdf