CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35663_s0 (11623)

Formula C₁₀H₁₈

MW 138.25

InChIKey BWRHOYDPVJPXMF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 0

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 4.11

logP 3.0786

PSA 0

MR 45.696

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.00356

PM7_Total_Energy_ev -1470.24084

PM7_Electronic_Energy_ev -9138.91655

PM7_Dipole_Debye 0.18894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev 2.216

PM7_COSMO_Area_square_ang 193.11

PM7_COSMO_Volue_cubic_ang 206.49

PM7_Electron_Affinity_ev -2.216

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 11.382

PM7_Global_Hardness_ev 5.691

PM7_Global_Softness_ev 0.17571604287471446

PM7_Chemical_Potential_ev -3.475

PM7_Electronigativity_ev 3.475

PM7_Back_Donation_Energy_ev -1.42275

PM7_Electrophilicity_ev 1.0609405201194868

OPENEYE_Name (1~{S},3~{S},6~{S})-3,7,7-trimethylnorcarane

SMILES C1CC(CC2C1C2(C)C)C

Canonical_SMILES C[C@H]1CC[C@H]2[C@H](C1)C2(C)C

InChI 1/C10H18/c1-7-4-5-8-9(6-7)10(8,2)3/h7-9H,4-6H2,1-3H3

InChI_3D 1S/C10H18/c1-7-4-5-8-9(6-7)10(8,2)3/h7-9H,4-6H2,1-3H3/t7-,8-,9-/m0/s1

AuxInfo 1/0/N:8,9,10,2,1,3,6,4,5,7/E:(2,3)/rA:28cCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3s4;s2s3;s4s5;s6;s7;s7;s1;s1;s2;s2;s3;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:.8675,.5077,0;;.8675,-1.5027,0;1.735,0,0;1.735,-1.0009,0;0,-1.0052,0;2.6018,-.5004,0;-.5954,-2.6508,0;3.7266,.8403,0;3.7268,-1.8409,0;.5454,.8901,0;1.1896,.8901,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;1.9863,.4323,0;1.9852,-1.4338,0;-.4925,-.9189,0;-.1252,-2.8209,0;-1.0655,-2.4807,0;-.7655,-3.121,0;3.3435,1.1617,0;4.1096,.5189,0;4.0479,1.2233,0;4.1098,-1.5194,0;3.3438,-2.1623,0;4.0482,-2.2239,0;

Duplicates ChEBI35663_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35663_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35663_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35663_s0.sdf

Formula	C₁₀H₁₈
MW	138.25
InChIKey	BWRHOYDPVJPXMF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	0
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	4.11
logP	3.0786
PSA	0
MR	45.696
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.00356
PM7_Total_Energy_ev	-1470.24084
PM7_Electronic_Energy_ev	-9138.91655
PM7_Dipole_Debye	0.18894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	2.216
PM7_COSMO_Area_square_ang	193.11
PM7_COSMO_Volue_cubic_ang	206.49
PM7_Electron_Affinity_ev	-2.216
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	11.382
PM7_Global_Hardness_ev	5.691
PM7_Global_Softness_ev	0.17571604287471446
PM7_Chemical_Potential_ev	-3.475
PM7_Electronigativity_ev	3.475
PM7_Back_Donation_Energy_ev	-1.42275
PM7_Electrophilicity_ev	1.0609405201194868
OPENEYE_Name	(1~{S},3~{S},6~{S})-3,7,7-trimethylnorcarane
SMILES	C1CC(CC2C1C2(C)C)C
Canonical_SMILES	C[C@H]1CC[C@H]2[C@H](C1)C2(C)C
InChI	1/C10H18/c1-7-4-5-8-9(6-7)10(8,2)3/h7-9H,4-6H2,1-3H3
InChI_3D	1S/C10H18/c1-7-4-5-8-9(6-7)10(8,2)3/h7-9H,4-6H2,1-3H3/t7-,8-,9-/m0/s1
AuxInfo	1/0/N:8,9,10,2,1,3,6,4,5,7/E:(2,3)/rA:28cCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3s4;s2s3;s4s5;s6;s7;s7;s1;s1;s2;s2;s3;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:.8675,.5077,0;;.8675,-1.5027,0;1.735,0,0;1.735,-1.0009,0;0,-1.0052,0;2.6018,-.5004,0;-.5954,-2.6508,0;3.7266,.8403,0;3.7268,-1.8409,0;.5454,.8901,0;1.1896,.8901,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;1.9863,.4323,0;1.9852,-1.4338,0;-.4925,-.9189,0;-.1252,-2.8209,0;-1.0655,-2.4807,0;-.7655,-3.121,0;3.3435,1.1617,0;4.1096,.5189,0;4.0479,1.2233,0;4.1098,-1.5194,0;3.3438,-2.1623,0;4.0482,-2.2239,0;
Duplicates	ChEBI35663_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35663_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35663_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35663_s0.sdf