CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15385 (4919)

Formula C₁₅H₂₄

MW 204.35

InChIKey FUCYIEXQVQJBKY-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 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 4.03

logP 4.7252

PSA 0

MR 69.043

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.18928

PM7_Total_Energy_ev -2167.12457

PM7_Electronic_Energy_ev -16191.79835

PM7_Dipole_Debye 0.33635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev 1.425

PM7_COSMO_Area_square_ang 261.12

PM7_COSMO_Volue_cubic_ang 295.09

PM7_Electron_Affinity_ev -1.425

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 10.177

PM7_Global_Hardness_ev 5.0885

PM7_Global_Softness_ev 0.19652156824211456

PM7_Chemical_Potential_ev -3.6635

PM7_Electronigativity_ev 3.6635

PM7_Back_Donation_Energy_ev -1.272125

PM7_Electrophilicity_ev 1.318780804755822

OPENEYE_Name (1~{S},8~{a}~{R})-1-isopropyl-4,7-dimethyl-1,2,3,5,6,8~{a}-hexahydronaphthalene

SMILES C1=C(CCC2=C(CCC(C21)C(C)C)C)C

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

InChI 1/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3

InChI_3D 1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1

AuxInfo 1/0/N:13,14,11,12,6,7,5,8,1,15,3,4,10,2,9/E:(1,2)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s3s5;s4;s7;s1s2;s8s9;s3;s4;;;s10s13s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:.8679,1.5135,0;1.7371,0,0;0,1.0057,0;2.6038,-.4989,0;.8679,-.4978,0;;3.4748,.0022,0;3.4735,1.0079,0;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;.8679,2.0135,0;1.1888,-.8813,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;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;1.2073,3.9351,0;.4437,3.2894,0;.5027,3.9941,0;1.0894,2.5258,0;

Duplicates ChEBI15385;ChEBI63703;ChEBI140564_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15385.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15385.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15385.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	FUCYIEXQVQJBKY-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	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	4.03
logP	4.7252
PSA	0
MR	69.043
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.18928
PM7_Total_Energy_ev	-2167.12457
PM7_Electronic_Energy_ev	-16191.79835
PM7_Dipole_Debye	0.33635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	1.425
PM7_COSMO_Area_square_ang	261.12
PM7_COSMO_Volue_cubic_ang	295.09
PM7_Electron_Affinity_ev	-1.425
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	10.177
PM7_Global_Hardness_ev	5.0885
PM7_Global_Softness_ev	0.19652156824211456
PM7_Chemical_Potential_ev	-3.6635
PM7_Electronigativity_ev	3.6635
PM7_Back_Donation_Energy_ev	-1.272125
PM7_Electrophilicity_ev	1.318780804755822
OPENEYE_Name	(1~{S},8~{a}~{R})-1-isopropyl-4,7-dimethyl-1,2,3,5,6,8~{a}-hexahydronaphthalene
SMILES	C1=C(CCC2=C(CCC(C21)C(C)C)C)C
Canonical_SMILES	CC1=C[C@@H]2C(=C(C)CC[C@H]2C(C)C)CC1
InChI	1/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3
InChI_3D	1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1
AuxInfo	1/0/N:13,14,11,12,6,7,5,8,1,15,3,4,10,2,9/E:(1,2)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s3s5;s4;s7;s1s2;s8s9;s3;s4;;;s10s13s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:.8679,1.5135,0;1.7371,0,0;0,1.0057,0;2.6038,-.4989,0;.8679,-.4978,0;;3.4748,.0022,0;3.4735,1.0079,0;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;.8679,2.0135,0;1.1888,-.8813,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;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;1.2073,3.9351,0;.4437,3.2894,0;.5027,3.9941,0;1.0894,2.5258,0;
Duplicates	ChEBI15385;ChEBI63703;ChEBI140564_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15385.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15385.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15385.sdf