CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50031_s0 (14284)

Formula C₁₀H₁₆

MW 136.24

InChIKey KQAZVFVOEIRWHN-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 3.01

logP 2.9987

PSA 0

MR 45.222

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.18167

PM7_Total_Energy_ev -1443.65945

PM7_Electronic_Energy_ev -8642.09029

PM7_Dipole_Debye 0.35915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev 1.163

PM7_COSMO_Area_square_ang 191.29

PM7_COSMO_Volue_cubic_ang 203.78

PM7_Electron_Affinity_ev -1.163

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 10.335

PM7_Global_Hardness_ev 5.1675

PM7_Global_Softness_ev 0.1935171746492501

PM7_Chemical_Potential_ev -4.0045

PM7_Electronigativity_ev 4.0045

PM7_Back_Donation_Energy_ev -1.291875

PM7_Electrophilicity_ev 1.5516226656990808

OPENEYE_Name (1~{S})-5-isopropyl-2-methyl-bicyclo[3.1.0]hex-2-ene

SMILES C1=C(C2CC2(C1)C(C)C)C

Canonical_SMILES CC1=CC[C@@]2([C@H]1C2)C(C)C

InChI 1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3

InChI_3D 1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m0/s1

AuxInfo 1/0/N:8,9,7,1,3,4,10,2,5,6/E:(1,2)/rA:26cCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;s3s4s5;s2;;;s6s8s9;s1;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;.5879,-.809,0;.5879,.809,0;2.405,-.0001,0;1.5389,-.5,0;1.5389,.5,0;.2789,-1.7601,0;1.3372,2.5054,0;2.6575,3.0122,0;2.2507,2.0987,0;-.5,0,0;.1549,1.059,0;.7913,1.2658,0;2.7264,.3829,0;2.7264,-.3832,0;1.7422,-.9568,0;.7545,-1.9146,0;-.1966,-1.6056,0;.1244,-2.2356,0;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 ChEBI50031_s0;ChEBI50032;ChEBI50033

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50031_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50031_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50031_s0.sdf

Formula	C₁₀H₁₆
MW	136.24
InChIKey	KQAZVFVOEIRWHN-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	3.01
logP	2.9987
PSA	0
MR	45.222
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.18167
PM7_Total_Energy_ev	-1443.65945
PM7_Electronic_Energy_ev	-8642.09029
PM7_Dipole_Debye	0.35915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	1.163
PM7_COSMO_Area_square_ang	191.29
PM7_COSMO_Volue_cubic_ang	203.78
PM7_Electron_Affinity_ev	-1.163
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	10.335
PM7_Global_Hardness_ev	5.1675
PM7_Global_Softness_ev	0.1935171746492501
PM7_Chemical_Potential_ev	-4.0045
PM7_Electronigativity_ev	4.0045
PM7_Back_Donation_Energy_ev	-1.291875
PM7_Electrophilicity_ev	1.5516226656990808
OPENEYE_Name	(1~{S})-5-isopropyl-2-methyl-bicyclo[3.1.0]hex-2-ene
SMILES	C1=C(C2CC2(C1)C(C)C)C
Canonical_SMILES	CC1=CC[C@@]2([C@H]1C2)C(C)C
InChI	1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3
InChI_3D	1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m0/s1
AuxInfo	1/0/N:8,9,7,1,3,4,10,2,5,6/E:(1,2)/rA:26cCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;s3s4s5;s2;;;s6s8s9;s1;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;.5879,-.809,0;.5879,.809,0;2.405,-.0001,0;1.5389,-.5,0;1.5389,.5,0;.2789,-1.7601,0;1.3372,2.5054,0;2.6575,3.0122,0;2.2507,2.0987,0;-.5,0,0;.1549,1.059,0;.7913,1.2658,0;2.7264,.3829,0;2.7264,-.3832,0;1.7422,-.9568,0;.7545,-1.9146,0;-.1966,-1.6056,0;.1244,-2.2356,0;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	ChEBI50031_s0;ChEBI50032;ChEBI50033
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50031_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50031_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50031_s0.sdf