CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50028 (14283)

Formula C₁₀H₁₆

MW 136.24

InChIKey NDVASEGYNIMXJL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

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 3.36

logP 2.9987

PSA 0

MR 45.222

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.7808

PM7_Total_Energy_ev -1443.59093

PM7_Electronic_Energy_ev -8689.66848

PM7_Dipole_Debye 1.13505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.603

PM7_LUMO_Energy_ev 1.14

PM7_COSMO_Area_square_ang 190.58

PM7_COSMO_Volue_cubic_ang 205.14

PM7_Electron_Affinity_ev -1.14

PM7_Ionization_Energy_ev 9.603

PM7_Energy_Gap_ev 10.743

PM7_Global_Hardness_ev 5.3715

PM7_Global_Softness_ev 0.18616773713115517

PM7_Chemical_Potential_ev -4.2315

PM7_Electronigativity_ev 4.2315

PM7_Back_Donation_Energy_ev -1.342875

PM7_Electrophilicity_ev 1.6667217955878246

OPENEYE_Name (1~{S},5~{S})-1-isopropyl-4-methylene-bicyclo[3.1.0]hexane

SMILES C1(=C)CCC2(C1C2)C(C)C

Canonical_SMILES C=C1CC[C@@]2([C@H]1C2)C(C)C

InChI 1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3

InChI_3D 1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1

AuxInfo 1/0/N:8,9,2,3,4,5,10,1,6,7/E:(1,2)/rA:26cCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s1s5;s4s5s6;;;s7s8s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;/rC:.5879,-.809,0;.2789,-1.7601,0;;.5879,.809,0;2.405,-.0001,0;1.5389,-.5,0;1.5389,.5,0;1.3372,2.5054,0;2.6575,3.0122,0;2.2507,2.0987,0;.6135,-2.1316,0;-.2101,-1.8641,0;-.3716,-.3346,0;-.3716,.3346,0;.1549,1.059,0;.7913,1.2658,0;2.7264,.3829,0;2.7264,-.3832,0;1.7422,-.9568,0;1.5406,2.9622,0;1.1338,2.0487,0;.8804,2.7088,0;3.1143,2.8088,0;2.8609,3.469,0;2.2007,3.2156,0;2.7075,1.8953,0;

Duplicates ChEBI50028;ChEBI50029

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50028.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50028.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50028.sdf

Formula	C₁₀H₁₆
MW	136.24
InChIKey	NDVASEGYNIMXJL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
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	3.36
logP	2.9987
PSA	0
MR	45.222
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.7808
PM7_Total_Energy_ev	-1443.59093
PM7_Electronic_Energy_ev	-8689.66848
PM7_Dipole_Debye	1.13505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.603
PM7_LUMO_Energy_ev	1.14
PM7_COSMO_Area_square_ang	190.58
PM7_COSMO_Volue_cubic_ang	205.14
PM7_Electron_Affinity_ev	-1.14
PM7_Ionization_Energy_ev	9.603
PM7_Energy_Gap_ev	10.743
PM7_Global_Hardness_ev	5.3715
PM7_Global_Softness_ev	0.18616773713115517
PM7_Chemical_Potential_ev	-4.2315
PM7_Electronigativity_ev	4.2315
PM7_Back_Donation_Energy_ev	-1.342875
PM7_Electrophilicity_ev	1.6667217955878246
OPENEYE_Name	(1~{S},5~{S})-1-isopropyl-4-methylene-bicyclo[3.1.0]hexane
SMILES	C1(=C)CCC2(C1C2)C(C)C
Canonical_SMILES	C=C1CC[C@@]2([C@H]1C2)C(C)C
InChI	1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3
InChI_3D	1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1
AuxInfo	1/0/N:8,9,2,3,4,5,10,1,6,7/E:(1,2)/rA:26cCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s1s5;s4s5s6;;;s7s8s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;/rC:.5879,-.809,0;.2789,-1.7601,0;;.5879,.809,0;2.405,-.0001,0;1.5389,-.5,0;1.5389,.5,0;1.3372,2.5054,0;2.6575,3.0122,0;2.2507,2.0987,0;.6135,-2.1316,0;-.2101,-1.8641,0;-.3716,-.3346,0;-.3716,.3346,0;.1549,1.059,0;.7913,1.2658,0;2.7264,.3829,0;2.7264,-.3832,0;1.7422,-.9568,0;1.5406,2.9622,0;1.1338,2.0487,0;.8804,2.7088,0;3.1143,2.8088,0;2.8609,3.469,0;2.2007,3.2156,0;2.7075,1.8953,0;
Duplicates	ChEBI50028;ChEBI50029
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50028.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50028.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50028.sdf