CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49204 (14195)

Formula C₁₅H₂₄

MW 204.35

InChIKey RCMUGHFHXFHKNW-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 1

Unbranched_Chain 1

Chiral_Centers 3

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 4.57

logP 4.5811

PSA 0

MR 69.043

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.50113

PM7_Total_Energy_ev -2166.74478

PM7_Electronic_Energy_ev -16274.95185

PM7_Dipole_Debye 0.32488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev 1.331

PM7_COSMO_Area_square_ang 259.9

PM7_COSMO_Volue_cubic_ang 300.11

PM7_Electron_Affinity_ev -1.331

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 10.416

PM7_Global_Hardness_ev 5.208

PM7_Global_Softness_ev 0.19201228878648233

PM7_Chemical_Potential_ev -3.877

PM7_Electronigativity_ev 3.877

PM7_Back_Donation_Energy_ev -1.302

PM7_Electrophilicity_ev 1.4430807411674347

OPENEYE_Name (1~{S},3~{a}~{R},8~{a}~{R})-7-isopropyl-1,4-dimethyl-1,2,3,3~{a},6,8~{a}-hexahydroazulene

SMILES C1=C(C2CCC(C2C=C(C1)C(C)C)C)C

Canonical_SMILES CC(C1=C[C@H]2[C@@H](C)CC[C@H]2C(=CC1)C)C

InChI 1/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3

InChI_3D 1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3/t12-,14-,15-/m0/s1

AuxInfo 1/0/N:13,14,11,12,1,7,5,6,2,15,3,10,4,9,8/E:(1,2)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s4;;s6;s2;s3s6s8;s7s8;s3;s10;;;s4s13s14;s1;s2;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:.434,-.9043,0;1.4123,1.1345,0;1.4131,-1.1217,0;.4318,.9084,0;;3.15,-.8066,0;3.7428,.0008,0;2.2003,.5077,0;2.1989,-.4923,0;3.1582,.8139,0;1.8094,-2.8262,0;2.4541,2.416,0;.1153,2.899,0;-1.2906,3.0522,0;-.6643,2.2726,0;.1231,-1.2959,0;1.5227,1.6222,0;-.3907,-.3121,0;-.3918,.3106,0;3.5818,-1.0588,0;2.9443,-1.2623,0;4.116,.3335,0;4.1127,-.3356,0;1.7498,.2908,0;2.2875,-.9844,0;3.5924,1.0618,0;2.2964,-2.713,0;1.3223,-2.9395,0;1.9226,-3.3133,0;1.9964,2.2149,0;2.9119,2.6172,0;2.253,2.8738,0;-.1979,3.2887,0;.4284,2.5092,0;.505,3.2121,0;-.9009,3.3653,0;-1.6804,2.739,0;-1.6038,3.4419,0;-1.0541,1.9594,0;

Duplicates ChEBI49204;ChEBI49207

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49204.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49204.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49204.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	RCMUGHFHXFHKNW-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	1
Unbranched_Chain	1
Chiral_Centers	3
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	4.57
logP	4.5811
PSA	0
MR	69.043
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.50113
PM7_Total_Energy_ev	-2166.74478
PM7_Electronic_Energy_ev	-16274.95185
PM7_Dipole_Debye	0.32488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	1.331
PM7_COSMO_Area_square_ang	259.9
PM7_COSMO_Volue_cubic_ang	300.11
PM7_Electron_Affinity_ev	-1.331
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	10.416
PM7_Global_Hardness_ev	5.208
PM7_Global_Softness_ev	0.19201228878648233
PM7_Chemical_Potential_ev	-3.877
PM7_Electronigativity_ev	3.877
PM7_Back_Donation_Energy_ev	-1.302
PM7_Electrophilicity_ev	1.4430807411674347
OPENEYE_Name	(1~{S},3~{a}~{R},8~{a}~{R})-7-isopropyl-1,4-dimethyl-1,2,3,3~{a},6,8~{a}-hexahydroazulene
SMILES	C1=C(C2CCC(C2C=C(C1)C(C)C)C)C
Canonical_SMILES	CC(C1=C[C@H]2[C@@H](C)CC[C@H]2C(=CC1)C)C
InChI	1/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3
InChI_3D	1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3/t12-,14-,15-/m0/s1
AuxInfo	1/0/N:13,14,11,12,1,7,5,6,2,15,3,10,4,9,8/E:(1,2)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s4;;s6;s2;s3s6s8;s7s8;s3;s10;;;s4s13s14;s1;s2;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:.434,-.9043,0;1.4123,1.1345,0;1.4131,-1.1217,0;.4318,.9084,0;;3.15,-.8066,0;3.7428,.0008,0;2.2003,.5077,0;2.1989,-.4923,0;3.1582,.8139,0;1.8094,-2.8262,0;2.4541,2.416,0;.1153,2.899,0;-1.2906,3.0522,0;-.6643,2.2726,0;.1231,-1.2959,0;1.5227,1.6222,0;-.3907,-.3121,0;-.3918,.3106,0;3.5818,-1.0588,0;2.9443,-1.2623,0;4.116,.3335,0;4.1127,-.3356,0;1.7498,.2908,0;2.2875,-.9844,0;3.5924,1.0618,0;2.2964,-2.713,0;1.3223,-2.9395,0;1.9226,-3.3133,0;1.9964,2.2149,0;2.9119,2.6172,0;2.253,2.8738,0;-.1979,3.2887,0;.4284,2.5092,0;.505,3.2121,0;-.9009,3.3653,0;-1.6804,2.739,0;-1.6038,3.4419,0;-1.0541,1.9594,0;
Duplicates	ChEBI49204;ChEBI49207
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49204.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49204.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49204.sdf