CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27723 (7785)

Formula C₁₅H₂₄

MW 204.35

InChIKey USDOQCCMRDNVAH-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 3.96

logP 4.5811

PSA 0

MR 69.043

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.432

PM7_Total_Energy_ev -2167.08992

PM7_Electronic_Energy_ev -16244.64917

PM7_Dipole_Debye 0.53972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev 1.399

PM7_COSMO_Area_square_ang 260.18

PM7_COSMO_Volue_cubic_ang 297.34

PM7_Electron_Affinity_ev -1.399

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 10.482

PM7_Global_Hardness_ev 5.241

PM7_Global_Softness_ev 0.19080328181644723

PM7_Chemical_Potential_ev -3.842

PM7_Electronigativity_ev 3.842

PM7_Back_Donation_Energy_ev -1.31025

PM7_Electrophilicity_ev 1.4082201869872162

OPENEYE_Name (1~{S},4~{a}~{R},8~{a}~{S})-1-isopropyl-4,7-dimethyl-1,2,4~{a},5,8,8~{a}-hexahydronaphthalene

SMILES C1=C(CC2C(C1)C(=CCC2C(C)C)C)C

Canonical_SMILES CC1=CC[C@@H]2[C@@H](C1)[C@@H](CC=C2C)C(C)C

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

InChI_3D 1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1

AuxInfo 1/0/N:13,14,11,12,1,2,5,6,7,15,3,4,10,8,9/E:(1,2)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4s5;s7s8;s6s9;s3;s4;;;s10s13s14;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:;3.4748,.0022,0;0,1.0057,0;2.6038,-.4989,0;.8679,-.4978,0;3.4735,1.0079,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;-.8675,1.5032,0;2.6037,-1.4989,0;2.2348,3.4944,0;.8255,3.6123,0;1.4712,2.8487,0;-.4327,-.2506,0;3.9078,-.2479,0;1.1888,-.8813,0;.5468,-.8811,0;3.6445,1.4777,0;3.966,.9214,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;2.1697,.7573,0;2.922,1.8959,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;3.1037,-1.499,0;2.1037,-1.4988,0;2.6036,-1.9989,0;1.912,3.8762,0;2.5577,3.1126,0;2.6166,3.8172,0;.4437,3.2894,0;1.2073,3.9351,0;.5027,3.9941,0;1.0894,2.5258,0;

Duplicates ChEBI27723

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27723.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27723.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27723.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	USDOQCCMRDNVAH-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	3.96
logP	4.5811
PSA	0
MR	69.043
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.432
PM7_Total_Energy_ev	-2167.08992
PM7_Electronic_Energy_ev	-16244.64917
PM7_Dipole_Debye	0.53972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	1.399
PM7_COSMO_Area_square_ang	260.18
PM7_COSMO_Volue_cubic_ang	297.34
PM7_Electron_Affinity_ev	-1.399
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	10.482
PM7_Global_Hardness_ev	5.241
PM7_Global_Softness_ev	0.19080328181644723
PM7_Chemical_Potential_ev	-3.842
PM7_Electronigativity_ev	3.842
PM7_Back_Donation_Energy_ev	-1.31025
PM7_Electrophilicity_ev	1.4082201869872162
OPENEYE_Name	(1~{S},4~{a}~{R},8~{a}~{S})-1-isopropyl-4,7-dimethyl-1,2,4~{a},5,8,8~{a}-hexahydronaphthalene
SMILES	C1=C(CC2C(C1)C(=CCC2C(C)C)C)C
Canonical_SMILES	CC1=CC[C@@H]2[C@@H](C1)[C@@H](CC=C2C)C(C)C
InChI	1/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3
InChI_3D	1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1
AuxInfo	1/0/N:13,14,11,12,1,2,5,6,7,15,3,4,10,8,9/E:(1,2)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4s5;s7s8;s6s9;s3;s4;;;s10s13s14;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:;3.4748,.0022,0;0,1.0057,0;2.6038,-.4989,0;.8679,-.4978,0;3.4735,1.0079,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;-.8675,1.5032,0;2.6037,-1.4989,0;2.2348,3.4944,0;.8255,3.6123,0;1.4712,2.8487,0;-.4327,-.2506,0;3.9078,-.2479,0;1.1888,-.8813,0;.5468,-.8811,0;3.6445,1.4777,0;3.966,.9214,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;2.1697,.7573,0;2.922,1.8959,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;3.1037,-1.499,0;2.1037,-1.4988,0;2.6036,-1.9989,0;1.912,3.8762,0;2.5577,3.1126,0;2.6166,3.8172,0;.4437,3.2894,0;1.2073,3.9351,0;.5027,3.9941,0;1.0894,2.5258,0;
Duplicates	ChEBI27723
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27723.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27723.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27723.sdf