CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49278_s0 (14220)

Formula C₁₅H₂₄

MW 204.35

InChIKey VEGYMPQCXPVQJY-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 1

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 4.71

logP 4.8693

PSA 0

MR 68.783

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.64359

PM7_Total_Energy_ev -2167.23031

PM7_Electronic_Energy_ev -16281.49119

PM7_Dipole_Debye 0.20482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.197

PM7_LUMO_Energy_ev 0.721

PM7_COSMO_Area_square_ang 254.83

PM7_COSMO_Volue_cubic_ang 292.96

PM7_Electron_Affinity_ev -0.721

PM7_Ionization_Energy_ev 8.197

PM7_Energy_Gap_ev 8.918

PM7_Global_Hardness_ev 4.459

PM7_Global_Softness_ev 0.22426553038797936

PM7_Chemical_Potential_ev -3.738

PM7_Electronigativity_ev 3.738

PM7_Back_Donation_Energy_ev -1.11475

PM7_Electrophilicity_ev 1.5667912087912088

OPENEYE_Name (8~{a}~{R})-6-isopropyl-4,8~{a}-dimethyl-2,3,7,8-tetrahydro-1~{H}-naphthalene

SMILES C1=C(CCC2(C1=C(CCC2)C)C)C(C)C

Canonical_SMILES CC1=C2C=C(CC[C@]2(CCC1)C)C(C)C

InChI 1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3

InChI_3D 1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3/t15-/m1/s1

AuxInfo 1/0/N:13,14,11,12,8,6,5,9,7,1,15,4,3,2,10/E:(1,2)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4;s5;s6;s8;s2s7s9;s4;s10;;;s3s13s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:.8679,-.4978,0;1.7371,0,0;;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,1.5135,0;3.4735,1.0079,0;2.6012,1.5124,0;1.7358,1.0057,0;2.6037,-1.4989,0;2.6037,.5089,0;-1.0131,-1.7425,0;-2.3796,-1.3784,0;-1.5143,-.8772,0;.8677,-.9978,0;-.4922,.9179,0;-.1728,1.4749,0;3.9672,.0892,0;3.6455,-.4677,0;.5458,1.8959,0;1.19,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;2.2783,1.8942,0;2.922,1.8959,0;3.1037,-1.499,0;2.1037,-1.4988,0;2.6036,-1.9989,0;2.3553,.075,0;2.8521,.9428,0;3.0376,.2605,0;-1.4457,-1.9931,0;-.5804,-1.4919,0;-.7625,-2.1751,0;-2.6302,-.9457,0;-2.129,-1.811,0;-2.8123,-1.629,0;-1.7649,-.4445,0;

Duplicates ChEBI49278_s0;ChEBI49279;ChEBI49280

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49278_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49278_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49278_s0.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	VEGYMPQCXPVQJY-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	1
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	4.71
logP	4.8693
PSA	0
MR	68.783
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.64359
PM7_Total_Energy_ev	-2167.23031
PM7_Electronic_Energy_ev	-16281.49119
PM7_Dipole_Debye	0.20482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.197
PM7_LUMO_Energy_ev	0.721
PM7_COSMO_Area_square_ang	254.83
PM7_COSMO_Volue_cubic_ang	292.96
PM7_Electron_Affinity_ev	-0.721
PM7_Ionization_Energy_ev	8.197
PM7_Energy_Gap_ev	8.918
PM7_Global_Hardness_ev	4.459
PM7_Global_Softness_ev	0.22426553038797936
PM7_Chemical_Potential_ev	-3.738
PM7_Electronigativity_ev	3.738
PM7_Back_Donation_Energy_ev	-1.11475
PM7_Electrophilicity_ev	1.5667912087912088
OPENEYE_Name	(8~{a}~{R})-6-isopropyl-4,8~{a}-dimethyl-2,3,7,8-tetrahydro-1~{H}-naphthalene
SMILES	C1=C(CCC2(C1=C(CCC2)C)C)C(C)C
Canonical_SMILES	CC1=C2C=C(CC[C@]2(CCC1)C)C(C)C
InChI	1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3
InChI_3D	1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3/t15-/m1/s1
AuxInfo	1/0/N:13,14,11,12,8,6,5,9,7,1,15,4,3,2,10/E:(1,2)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4;s5;s6;s8;s2s7s9;s4;s10;;;s3s13s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:.8679,-.4978,0;1.7371,0,0;;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,1.5135,0;3.4735,1.0079,0;2.6012,1.5124,0;1.7358,1.0057,0;2.6037,-1.4989,0;2.6037,.5089,0;-1.0131,-1.7425,0;-2.3796,-1.3784,0;-1.5143,-.8772,0;.8677,-.9978,0;-.4922,.9179,0;-.1728,1.4749,0;3.9672,.0892,0;3.6455,-.4677,0;.5458,1.8959,0;1.19,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;2.2783,1.8942,0;2.922,1.8959,0;3.1037,-1.499,0;2.1037,-1.4988,0;2.6036,-1.9989,0;2.3553,.075,0;2.8521,.9428,0;3.0376,.2605,0;-1.4457,-1.9931,0;-.5804,-1.4919,0;-.7625,-2.1751,0;-2.6302,-.9457,0;-2.129,-1.811,0;-2.8123,-1.629,0;-1.7649,-.4445,0;
Duplicates	ChEBI49278_s0;ChEBI49279;ChEBI49280
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49278_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49278_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49278_s0.sdf