CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187263_s0 (101701)

Formula C₁₅H₂₀

MW 200.32

InChIKey YLIAZCIBLKJTKN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 36

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 1

XLogP3 0

XLogP 5.04

logP 4.5416

PSA 0

MR 68.386

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.94397

PM7_Total_Energy_ev -2112.9443

PM7_Electronic_Energy_ev -14931.81808

PM7_Dipole_Debye 0.40023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.59

PM7_LUMO_Energy_ev 0.128

PM7_COSMO_Area_square_ang 254.06

PM7_COSMO_Volue_cubic_ang 282.7

PM7_Electron_Affinity_ev -0.128

PM7_Ionization_Energy_ev 8.59

PM7_Energy_Gap_ev 8.718

PM7_Global_Hardness_ev 4.359

PM7_Global_Softness_ev 0.22941041523285158

PM7_Chemical_Potential_ev -4.231

PM7_Electronigativity_ev 4.231

PM7_Back_Donation_Energy_ev -1.08975

PM7_Electrophilicity_ev 2.0533793301215875

OPENEYE_Name (1~{S})-4-isopropyl-1,6-dimethyl-1,2-dihydronaphthalene

SMILES c1cc(cc2c1C(CC=C2C(C)C)C)C

Canonical_SMILES Cc1ccc2c(c1)C(=CC[C@@H]2C)C(C)C

InChI 1/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7-10,12H,6H2,1-4H3

InChI_3D 1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7-10,12H,6H2,1-4H3/t12-/m0/s1

AuxInfo 1/0/N:13,14,11,12,2,9,1,7,3,15,6,10,8,5,4/E:(1,2)/rA:35cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4d7;s7;s5s9;s6;s10;;;s8s13s14;s1;s2;s3;s7;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0057,0;;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5124,0;-.8653,-.5012,0;1.9555,2.276,0;1.6036,-2.2488,0;2.6035,-3.2489,0;2.6036,-2.2489,0;.8679,2.0135,0;-.4337,1.2544,0;.8677,-.9978,0;3.9078,-.2479,0;3.6445,1.4777,0;3.966,.9214,0;2.922,1.8959,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;1.6037,-1.7488,0;1.6035,-2.7488,0;1.1036,-2.2487,0;3.1035,-3.249,0;2.1035,-3.2488,0;2.6034,-3.7489,0;3.1036,-2.249,0;

Duplicates ChEBI187263_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187263_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187263_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187263_s0.sdf

Formula	C₁₅H₂₀
MW	200.32
InChIKey	YLIAZCIBLKJTKN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	36
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	1
XLogP3	0
XLogP	5.04
logP	4.5416
PSA	0
MR	68.386
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.94397
PM7_Total_Energy_ev	-2112.9443
PM7_Electronic_Energy_ev	-14931.81808
PM7_Dipole_Debye	0.40023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.59
PM7_LUMO_Energy_ev	0.128
PM7_COSMO_Area_square_ang	254.06
PM7_COSMO_Volue_cubic_ang	282.7
PM7_Electron_Affinity_ev	-0.128
PM7_Ionization_Energy_ev	8.59
PM7_Energy_Gap_ev	8.718
PM7_Global_Hardness_ev	4.359
PM7_Global_Softness_ev	0.22941041523285158
PM7_Chemical_Potential_ev	-4.231
PM7_Electronigativity_ev	4.231
PM7_Back_Donation_Energy_ev	-1.08975
PM7_Electrophilicity_ev	2.0533793301215875
OPENEYE_Name	(1~{S})-4-isopropyl-1,6-dimethyl-1,2-dihydronaphthalene
SMILES	c1cc(cc2c1C(CC=C2C(C)C)C)C
Canonical_SMILES	Cc1ccc2c(c1)C(=CC[C@@H]2C)C(C)C
InChI	1/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7-10,12H,6H2,1-4H3
InChI_3D	1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7-10,12H,6H2,1-4H3/t12-/m0/s1
AuxInfo	1/0/N:13,14,11,12,2,9,1,7,3,15,6,10,8,5,4/E:(1,2)/rA:35cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4d7;s7;s5s9;s6;s10;;;s8s13s14;s1;s2;s3;s7;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0057,0;;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5124,0;-.8653,-.5012,0;1.9555,2.276,0;1.6036,-2.2488,0;2.6035,-3.2489,0;2.6036,-2.2489,0;.8679,2.0135,0;-.4337,1.2544,0;.8677,-.9978,0;3.9078,-.2479,0;3.6445,1.4777,0;3.966,.9214,0;2.922,1.8959,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;1.6037,-1.7488,0;1.6035,-2.7488,0;1.1036,-2.2487,0;3.1035,-3.249,0;2.1035,-3.2488,0;2.6034,-3.7489,0;3.1036,-2.249,0;
Duplicates	ChEBI187263_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187263_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187263_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187263_s0.sdf