CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10224 (4688)

Formula C₁₅H₂₄

MW 204.35

InChIKey XUEHVOLRMXNRKQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

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 4.67

logP 4.2709

PSA 0

MR 67.143

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.14574

PM7_Total_Energy_ev -2166.34644

PM7_Electronic_Energy_ev -16426.09358

PM7_Dipole_Debye 0.57981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.041

PM7_LUMO_Energy_ev 1.242

PM7_COSMO_Area_square_ang 255.11

PM7_COSMO_Volue_cubic_ang 295.98

PM7_Electron_Affinity_ev -1.242

PM7_Ionization_Energy_ev 9.041

PM7_Energy_Gap_ev 10.283

PM7_Global_Hardness_ev 5.1415

PM7_Global_Softness_ev 0.19449576971700866

PM7_Chemical_Potential_ev -3.8995

PM7_Electronigativity_ev 3.8995

PM7_Back_Donation_Energy_ev -1.285375

PM7_Electrophilicity_ev 1.4787610862588738

OPENEYE_Name (1~{R},5~{S},6~{R},7~{S},10~{R})-7-isopropyl-4,10-dimethyl-tricyclo[4.4.0.0^{1,5}]dec-3-ene

SMILES C1=C(C2C3C2(C1)C(CCC3C(C)C)C)C

Canonical_SMILES CC([C@@H]1CC[C@H]([C@]23[C@H]1[C@H]2C(=CC3)C)C)C

InChI 1/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3

InChI_3D 1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1

AuxInfo 1/0/N:13,14,11,12,5,4,1,3,15,2,9,8,6,7,10/E:(1,2)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2;s6;s4s7;s5;s3s6s7s9;s2;s9;;;s8s13s14;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;-.309,-.9511,0;1,0,0;3.1361,-1.7645,0;3.0316,-.77,0;.5,-1.5388,0;1.4135,-1.9456,0;2.3271,-2.3523,0;2.118,-.3633,0;1.309,-.9511,0;-1.2601,-1.2601,0;3.0966,1.0875,0;2.8913,-4.2873,0;4.3053,-4.2626,0;3.5859,-3.568,0;-.2939,.4045,0;.9477,.4973,0;1.4891,.104,0;3.6167,-1.6267,0;3.3553,-2.2139,0;3.1525,-.2849,0;3.5304,-.8049,0;.25,-1.9719,0;1.2102,-2.4024,0;2.0475,-2.7668,0;1.7584,-.0159,0;-1.4146,-.7845,0;-1.1056,-1.7356,0;-1.7356,-1.4146,0;3.5111,.8079,0;2.6821,1.3671,0;3.3762,1.5021,0;2.5316,-3.94,0;3.2509,-4.6346,0;2.5439,-4.647,0;3.9579,-4.6223,0;4.6526,-3.903,0;4.6649,-4.61,0;3.9333,-3.2083,0;

Duplicates ChEBI10224;ChEBI192985_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10224.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10224.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10224.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	XUEHVOLRMXNRKQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
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	4.67
logP	4.2709
PSA	0
MR	67.143
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.14574
PM7_Total_Energy_ev	-2166.34644
PM7_Electronic_Energy_ev	-16426.09358
PM7_Dipole_Debye	0.57981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.041
PM7_LUMO_Energy_ev	1.242
PM7_COSMO_Area_square_ang	255.11
PM7_COSMO_Volue_cubic_ang	295.98
PM7_Electron_Affinity_ev	-1.242
PM7_Ionization_Energy_ev	9.041
PM7_Energy_Gap_ev	10.283
PM7_Global_Hardness_ev	5.1415
PM7_Global_Softness_ev	0.19449576971700866
PM7_Chemical_Potential_ev	-3.8995
PM7_Electronigativity_ev	3.8995
PM7_Back_Donation_Energy_ev	-1.285375
PM7_Electrophilicity_ev	1.4787610862588738
OPENEYE_Name	(1~{R},5~{S},6~{R},7~{S},10~{R})-7-isopropyl-4,10-dimethyl-tricyclo[4.4.0.0^{1,5}]dec-3-ene
SMILES	C1=C(C2C3C2(C1)C(CCC3C(C)C)C)C
Canonical_SMILES	CC([C@@H]1CC[C@H]([C@]23[C@H]1[C@H]2C(=CC3)C)C)C
InChI	1/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3
InChI_3D	1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1
AuxInfo	1/0/N:13,14,11,12,5,4,1,3,15,2,9,8,6,7,10/E:(1,2)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2;s6;s4s7;s5;s3s6s7s9;s2;s9;;;s8s13s14;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;-.309,-.9511,0;1,0,0;3.1361,-1.7645,0;3.0316,-.77,0;.5,-1.5388,0;1.4135,-1.9456,0;2.3271,-2.3523,0;2.118,-.3633,0;1.309,-.9511,0;-1.2601,-1.2601,0;3.0966,1.0875,0;2.8913,-4.2873,0;4.3053,-4.2626,0;3.5859,-3.568,0;-.2939,.4045,0;.9477,.4973,0;1.4891,.104,0;3.6167,-1.6267,0;3.3553,-2.2139,0;3.1525,-.2849,0;3.5304,-.8049,0;.25,-1.9719,0;1.2102,-2.4024,0;2.0475,-2.7668,0;1.7584,-.0159,0;-1.4146,-.7845,0;-1.1056,-1.7356,0;-1.7356,-1.4146,0;3.5111,.8079,0;2.6821,1.3671,0;3.3762,1.5021,0;2.5316,-3.94,0;3.2509,-4.6346,0;2.5439,-4.647,0;3.9579,-4.6223,0;4.6526,-3.903,0;4.6649,-4.61,0;3.9333,-3.2083,0;
Duplicates	ChEBI10224;ChEBI192985_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10224.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10224.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10224.sdf