CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30363 (8882)

Formula C₄H₁₀

MW 58.12

InChIKey NNPPMTNAJDCUHE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

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 2.21

logP 1.6623

PSA 0

MR 21.342

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.64305

PM7_Total_Energy_ev -626.92183

PM7_Electronic_Energy_ev -2511.66012

PM7_Dipole_Debye 0.06157

PM7_Point_Group C3v

PM7_HOMO_Energy_ev -11.291

PM7_LUMO_Energy_ev 4.295

PM7_COSMO_Area_square_ang 114.61

PM7_COSMO_Volue_cubic_ang 102.26

PM7_Electron_Affinity_ev -4.295

PM7_Ionization_Energy_ev 11.291

PM7_Energy_Gap_ev 15.586

PM7_Global_Hardness_ev 7.793

PM7_Global_Softness_ev 0.12832028743744386

PM7_Chemical_Potential_ev -3.498

PM7_Electronigativity_ev 3.498

PM7_Back_Donation_Energy_ev -1.94825

PM7_Electrophilicity_ev 0.7850637751828564

OPENEYE_Name isobutane

SMILES CC(C)C

Canonical_SMILES CC(C)C

InChI 1/C4H10/c1-4(2)3/h4H,1-3H3

InChI_3D 1S/C4H10/c1-4(2)3/h4H,1-3H3

AuxInfo 1/0/N:1,2,3,4/E:(1,2,3)/rA:14nCCCCHHHHHHHHHH/rB:;;s1s2s3;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;/rC:;-1,1,0;1,1,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;0,1.5,0;

Duplicates ChEBI30363

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30363.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30363.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30363.sdf

Formula	C₄H₁₀
MW	58.12
InChIKey	NNPPMTNAJDCUHE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
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	2.21
logP	1.6623
PSA	0
MR	21.342
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.64305
PM7_Total_Energy_ev	-626.92183
PM7_Electronic_Energy_ev	-2511.66012
PM7_Dipole_Debye	0.06157
PM7_Point_Group	C3v
PM7_HOMO_Energy_ev	-11.291
PM7_LUMO_Energy_ev	4.295
PM7_COSMO_Area_square_ang	114.61
PM7_COSMO_Volue_cubic_ang	102.26
PM7_Electron_Affinity_ev	-4.295
PM7_Ionization_Energy_ev	11.291
PM7_Energy_Gap_ev	15.586
PM7_Global_Hardness_ev	7.793
PM7_Global_Softness_ev	0.12832028743744386
PM7_Chemical_Potential_ev	-3.498
PM7_Electronigativity_ev	3.498
PM7_Back_Donation_Energy_ev	-1.94825
PM7_Electrophilicity_ev	0.7850637751828564
OPENEYE_Name	isobutane
SMILES	CC(C)C
Canonical_SMILES	CC(C)C
InChI	1/C4H10/c1-4(2)3/h4H,1-3H3
InChI_3D	1S/C4H10/c1-4(2)3/h4H,1-3H3
AuxInfo	1/0/N:1,2,3,4/E:(1,2,3)/rA:14nCCCCHHHHHHHHHH/rB:;;s1s2s3;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;/rC:;-1,1,0;1,1,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;0,1.5,0;
Duplicates	ChEBI30363
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30363.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30363.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30363.sdf