CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192977 (106453)

Formula C₁₅H₂₄

MW 204.35

InChIKey KZVOHANKAKKFOK-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 6

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 5.15

logP 4.2709

PSA 0

MR 67.143

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.56264

PM7_Total_Energy_ev -2166.60173

PM7_Electronic_Energy_ev -16837.47032

PM7_Dipole_Debye 0.97608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.532

PM7_LUMO_Energy_ev 1.359

PM7_COSMO_Area_square_ang 245.3

PM7_COSMO_Volue_cubic_ang 295.13

PM7_Electron_Affinity_ev -1.359

PM7_Ionization_Energy_ev 9.532

PM7_Energy_Gap_ev 10.891

PM7_Global_Hardness_ev 5.4455

PM7_Global_Softness_ev 0.1836378661279956

PM7_Chemical_Potential_ev -4.0865

PM7_Electronigativity_ev 4.0865

PM7_Back_Donation_Energy_ev -1.361375

PM7_Electrophilicity_ev 1.5333286429161692

OPENEYE_Name (1~{S},2~{R},5~{S},6~{S},7~{S},8~{S})-8-isopropenyl-1,5-dimethyl-tricyclo[5.3.0.0^{2,6}]decane

SMILES C=C(C1CCC2(C1C3C2CCC3C)C)C

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

InChI 1/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h10-14H,1,5-8H2,2-4H3

InChI_3D 1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h10-14H,1,5-8H2,2-4H3/t10-,11+,12+,13-,14+,15-/m0/s1

AuxInfo 1/0/N:1,13,14,15,5,4,3,6,2,11,7,8,10,9,12/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s3;s2s3;s4;s7;s8s9;s5s10;s6s8s9;s2;s11;s12;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.989,-1.8273,0;.9945,-1.7226,0;;3.4905,.8088,0;4.0784,-.0002,0;.5881,.8092,0;.5879,-.809,0;2.5393,.5,0;1.5391,-.5002,0;2.5391,-.5002,0;3.4903,-.8094,0;1.5393,.5,0;.4066,-2.5315,0;5.0057,-1.6846,0;1.8132,2.2284,0;2.1923,-2.2841,0;2.283,-1.4228,0;-.3716,-.3346,0;-.3716,.3346,0;3.2872,1.2656,0;3.9235,1.0588,0;4.45,.3344,0;4.45,-.3348,0;.1551,1.0593,0;.7915,1.2659,0;.1549,-1.059,0;2.9437,.206,0;1.6173,-.9941,0;2.1856,-.1466,0;3.2869,-1.2661,0;.0022,-2.2376,0;.8111,-2.8255,0;.1127,-2.936,0;5.2558,-1.2516,0;4.7557,-2.1176,0;5.4387,-1.9347,0;1.3193,2.3067,0;2.307,2.1502,0;1.8914,2.7223,0;

Duplicates ChEBI192977

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192977.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192977.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192977.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	KZVOHANKAKKFOK-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	6
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	5.15
logP	4.2709
PSA	0
MR	67.143
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.56264
PM7_Total_Energy_ev	-2166.60173
PM7_Electronic_Energy_ev	-16837.47032
PM7_Dipole_Debye	0.97608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.532
PM7_LUMO_Energy_ev	1.359
PM7_COSMO_Area_square_ang	245.3
PM7_COSMO_Volue_cubic_ang	295.13
PM7_Electron_Affinity_ev	-1.359
PM7_Ionization_Energy_ev	9.532
PM7_Energy_Gap_ev	10.891
PM7_Global_Hardness_ev	5.4455
PM7_Global_Softness_ev	0.1836378661279956
PM7_Chemical_Potential_ev	-4.0865
PM7_Electronigativity_ev	4.0865
PM7_Back_Donation_Energy_ev	-1.361375
PM7_Electrophilicity_ev	1.5333286429161692
OPENEYE_Name	(1~{S},2~{R},5~{S},6~{S},7~{S},8~{S})-8-isopropenyl-1,5-dimethyl-tricyclo[5.3.0.0^{2,6}]decane
SMILES	C=C(C1CCC2(C1C3C2CCC3C)C)C
Canonical_SMILES	C[C@H]1CC[C@@H]2[C@H]1[C@@H]1[C@@]2(C)CC[C@@H]1C(=C)C
InChI	1/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h10-14H,1,5-8H2,2-4H3
InChI_3D	1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h10-14H,1,5-8H2,2-4H3/t10-,11+,12+,13-,14+,15-/m0/s1
AuxInfo	1/0/N:1,13,14,15,5,4,3,6,2,11,7,8,10,9,12/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s3;s2s3;s4;s7;s8s9;s5s10;s6s8s9;s2;s11;s12;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.989,-1.8273,0;.9945,-1.7226,0;;3.4905,.8088,0;4.0784,-.0002,0;.5881,.8092,0;.5879,-.809,0;2.5393,.5,0;1.5391,-.5002,0;2.5391,-.5002,0;3.4903,-.8094,0;1.5393,.5,0;.4066,-2.5315,0;5.0057,-1.6846,0;1.8132,2.2284,0;2.1923,-2.2841,0;2.283,-1.4228,0;-.3716,-.3346,0;-.3716,.3346,0;3.2872,1.2656,0;3.9235,1.0588,0;4.45,.3344,0;4.45,-.3348,0;.1551,1.0593,0;.7915,1.2659,0;.1549,-1.059,0;2.9437,.206,0;1.6173,-.9941,0;2.1856,-.1466,0;3.2869,-1.2661,0;.0022,-2.2376,0;.8111,-2.8255,0;.1127,-2.936,0;5.2558,-1.2516,0;4.7557,-2.1176,0;5.4387,-1.9347,0;1.3193,2.3067,0;2.307,2.1502,0;1.8914,2.7223,0;
Duplicates	ChEBI192977
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192977.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192977.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192977.sdf