CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192812_s0 (106338)

Formula C₁₅H₂₄

MW 204.35

InChIKey DJAYTQZJAJXFDU-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 0

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 11.99991

PM7_Total_Energy_ev -2165.59361

PM7_Electronic_Energy_ev -16631.35472

PM7_Dipole_Debye 0.32397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev 1.4

PM7_COSMO_Area_square_ang 250.21

PM7_COSMO_Volue_cubic_ang 292.06

PM7_Electron_Affinity_ev -1.4

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 10.364

PM7_Global_Hardness_ev 5.182

PM7_Global_Softness_ev 0.19297568506368198

PM7_Chemical_Potential_ev -3.782

PM7_Electronigativity_ev 3.782

PM7_Back_Donation_Energy_ev -1.2955

PM7_Electrophilicity_ev 1.3801161713624084

OPENEYE_Name (1~{a}~{S},4~{a}~{S},7~{R},7~{a}~{S},7~{b}~{S})-1,1,4,7-tetramethyl-1~{a},2,4~{a},5,6,7,7~{a},7~{b}-octahydrocyclopropa[e]azulene

SMILES C1=C(C2CCC(C2C3C(C1)C3(C)C)C)C

Canonical_SMILES C[C@@H]1CC[C@H]2[C@H]1[C@H]1[C@@H](C1(C)C)CC=C2C

InChI 1/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h6,10-14H,5,7-8H2,1-4H3

InChI_3D 1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h6,10-14H,5,7-8H2,1-4H3/t10-,11-,12+,13+,14-/m1/s1

AuxInfo 1/0/N:12,13,14,15,5,1,4,3,2,10,6,7,8,9,11/E:(3,4)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2s4;s3;s6;s7s8;s5s8;s7s9;s2;s10;s11;s11;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.6235,-.7818,0;1,0,0;-1.092,-2.4796,0;-.6182,-3.3601,0;-.401,-1.7568,0;1.6235,-.7818,0;.5,-2.1906,0;1.401,-1.7568,0;.3658,-3.1816,0;2.3565,-1.462,0;-1.5984,-.5593,0;1.3653,-3.2115,0;3.1537,-.8582,0;3.1549,-3.0193,0;-.2169,.4505,0;.8887,.4875,0;1.4505,.2169,0;-1.5052,-2.7612,0;-1.4153,-2.0981,0;-.4779,-3.8401,0;-1.0808,-3.5498,0;-.0101,-1.445,0;1.99,-.4417,0;.0597,-2.4276,0;1.0101,-1.445,0;.4031,-3.6802,0;-1.7097,-1.0468,0;-2.0859,-.4481,0;-1.4872,-.0718,0;1.3803,-2.7117,0;1.3504,-3.7113,0;1.8651,-3.2265,0;2.8518,-.4596,0;3.4556,-1.2568,0;3.5522,-.5563,0;3.5998,-2.7912,0;2.71,-3.2474,0;3.383,-3.4642,0;

Duplicates ChEBI192812_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192812_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192812_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192812_s0.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	DJAYTQZJAJXFDU-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	0
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	11.99991
PM7_Total_Energy_ev	-2165.59361
PM7_Electronic_Energy_ev	-16631.35472
PM7_Dipole_Debye	0.32397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	1.4
PM7_COSMO_Area_square_ang	250.21
PM7_COSMO_Volue_cubic_ang	292.06
PM7_Electron_Affinity_ev	-1.4
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	10.364
PM7_Global_Hardness_ev	5.182
PM7_Global_Softness_ev	0.19297568506368198
PM7_Chemical_Potential_ev	-3.782
PM7_Electronigativity_ev	3.782
PM7_Back_Donation_Energy_ev	-1.2955
PM7_Electrophilicity_ev	1.3801161713624084
OPENEYE_Name	(1~{a}~{S},4~{a}~{S},7~{R},7~{a}~{S},7~{b}~{S})-1,1,4,7-tetramethyl-1~{a},2,4~{a},5,6,7,7~{a},7~{b}-octahydrocyclopropa[e]azulene
SMILES	C1=C(C2CCC(C2C3C(C1)C3(C)C)C)C
Canonical_SMILES	C[C@@H]1CC[C@H]2[C@H]1[C@H]1[C@@H](C1(C)C)CC=C2C
InChI	1/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h6,10-14H,5,7-8H2,1-4H3
InChI_3D	1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h6,10-14H,5,7-8H2,1-4H3/t10-,11-,12+,13+,14-/m1/s1
AuxInfo	1/0/N:12,13,14,15,5,1,4,3,2,10,6,7,8,9,11/E:(3,4)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2s4;s3;s6;s7s8;s5s8;s7s9;s2;s10;s11;s11;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.6235,-.7818,0;1,0,0;-1.092,-2.4796,0;-.6182,-3.3601,0;-.401,-1.7568,0;1.6235,-.7818,0;.5,-2.1906,0;1.401,-1.7568,0;.3658,-3.1816,0;2.3565,-1.462,0;-1.5984,-.5593,0;1.3653,-3.2115,0;3.1537,-.8582,0;3.1549,-3.0193,0;-.2169,.4505,0;.8887,.4875,0;1.4505,.2169,0;-1.5052,-2.7612,0;-1.4153,-2.0981,0;-.4779,-3.8401,0;-1.0808,-3.5498,0;-.0101,-1.445,0;1.99,-.4417,0;.0597,-2.4276,0;1.0101,-1.445,0;.4031,-3.6802,0;-1.7097,-1.0468,0;-2.0859,-.4481,0;-1.4872,-.0718,0;1.3803,-2.7117,0;1.3504,-3.7113,0;1.8651,-3.2265,0;2.8518,-.4596,0;3.4556,-1.2568,0;3.5522,-.5563,0;3.5998,-2.7912,0;2.71,-3.2474,0;3.383,-3.4642,0;
Duplicates	ChEBI192812_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192812_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192812_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192812_s0.sdf