CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18027 (6774)

Formula C₁₅H₂₄

MW 204.35

InChIKey YONHOSLUBQJXPR-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 4.71

logP 4.7252

PSA 0

MR 68.783

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.55784

PM7_Total_Energy_ev -2166.87445

PM7_Electronic_Energy_ev -16372.9264

PM7_Dipole_Debye 0.7997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev 1.281

PM7_COSMO_Area_square_ang 256.3

PM7_COSMO_Volue_cubic_ang 297.42

PM7_Electron_Affinity_ev -1.281

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 10.432

PM7_Global_Hardness_ev 5.216

PM7_Global_Softness_ev 0.19171779141104295

PM7_Chemical_Potential_ev -3.935

PM7_Electronigativity_ev 3.935

PM7_Back_Donation_Energy_ev -1.304

PM7_Electrophilicity_ev 1.4843007093558283

OPENEYE_Name (4~{R},4~{a}~{S},6~{R})-6-isopropenyl-4,4~{a}-dimethyl-2,3,4,5,6,7-hexahydro-1~{H}-naphthalene

SMILES C1=C2CCCC(C2(CC(C1)C(=C)C)C)C

Canonical_SMILES CC(=C)[C@@H]1CC=C2[C@](C1)(C)[C@H](C)CCC2

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

InChI_3D 1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m1/s1

AuxInfo 1/0/N:3,13,14,15,7,8,6,5,1,9,4,11,10,2,12/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s6;s7;;s4s5s9;s8;s2s9s11;s4;s11;s12;s1;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.6069,-.5,0;-1.7377,-.0022,0;-5.5378,-.2441,0;-5.1976,.6963,0;-3.4748,-.0022,0;-.871,-.5011,0;;-.0013,1.0057,0;-2.6069,1.5113,0;-3.4748,1.0035,0;-.8736,1.5102,0;-1.739,1.0035,0;-5.8419,1.4611,0;.2492,2.8525,0;-.8711,.5067,0;-2.6071,-1,0;-6.0301,-.3318,0;-5.2157,-.6265,0;-3.6449,-.4724,0;-3.9673,.0842,0;-.5498,-.8843,0;-1.1923,-.8842,0;.4924,.087,0;.1707,-.4699,0;.1697,1.4755,0;.4912,.9192,0;-2.929,1.8937,0;-2.2848,1.8937,0;-3.6476,1.4727,0;-1.1965,1.892,0;-5.4595,1.7832,0;-6.2243,1.139,0;-6.164,1.8435,0;-.1343,3.1733,0;.6327,2.5317,0;.57,3.236,0;-.6227,.9406,0;-.4372,.2583,0;-1.1195,.0728,0;

Duplicates ChEBI18027;ChEBI23925;ChEBI43445

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18027.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18027.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18027.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	YONHOSLUBQJXPR-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	4.71
logP	4.7252
PSA	0
MR	68.783
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.55784
PM7_Total_Energy_ev	-2166.87445
PM7_Electronic_Energy_ev	-16372.9264
PM7_Dipole_Debye	0.7997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	1.281
PM7_COSMO_Area_square_ang	256.3
PM7_COSMO_Volue_cubic_ang	297.42
PM7_Electron_Affinity_ev	-1.281
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	10.432
PM7_Global_Hardness_ev	5.216
PM7_Global_Softness_ev	0.19171779141104295
PM7_Chemical_Potential_ev	-3.935
PM7_Electronigativity_ev	3.935
PM7_Back_Donation_Energy_ev	-1.304
PM7_Electrophilicity_ev	1.4843007093558283
OPENEYE_Name	(4~{R},4~{a}~{S},6~{R})-6-isopropenyl-4,4~{a}-dimethyl-2,3,4,5,6,7-hexahydro-1~{H}-naphthalene
SMILES	C1=C2CCCC(C2(CC(C1)C(=C)C)C)C
Canonical_SMILES	CC(=C)[C@@H]1CC=C2[C@](C1)(C)[C@H](C)CCC2
InChI	1/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3
InChI_3D	1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m1/s1
AuxInfo	1/0/N:3,13,14,15,7,8,6,5,1,9,4,11,10,2,12/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s6;s7;;s4s5s9;s8;s2s9s11;s4;s11;s12;s1;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.6069,-.5,0;-1.7377,-.0022,0;-5.5378,-.2441,0;-5.1976,.6963,0;-3.4748,-.0022,0;-.871,-.5011,0;;-.0013,1.0057,0;-2.6069,1.5113,0;-3.4748,1.0035,0;-.8736,1.5102,0;-1.739,1.0035,0;-5.8419,1.4611,0;.2492,2.8525,0;-.8711,.5067,0;-2.6071,-1,0;-6.0301,-.3318,0;-5.2157,-.6265,0;-3.6449,-.4724,0;-3.9673,.0842,0;-.5498,-.8843,0;-1.1923,-.8842,0;.4924,.087,0;.1707,-.4699,0;.1697,1.4755,0;.4912,.9192,0;-2.929,1.8937,0;-2.2848,1.8937,0;-3.6476,1.4727,0;-1.1965,1.892,0;-5.4595,1.7832,0;-6.2243,1.139,0;-6.164,1.8435,0;-.1343,3.1733,0;.6327,2.5317,0;.57,3.236,0;-.6227,.9406,0;-.4372,.2583,0;-1.1195,.0728,0;
Duplicates	ChEBI18027;ChEBI23925;ChEBI43445
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18027.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18027.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18027.sdf