CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192300 (105934)

Formula C₇H₁₀O

MW 110.16

InChIKey CPLJMYOQYRCCBY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.2321

PSA 13.14

MR 33.288

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.48296

PM7_Total_Energy_ev -1289.51211

PM7_Electronic_Energy_ev -5904.83431

PM7_Dipole_Debye 0.86235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev 0.632

PM7_COSMO_Area_square_ang 159.78

PM7_COSMO_Volue_cubic_ang 152.28

PM7_Electron_Affinity_ev -0.632

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 9.68

PM7_Global_Hardness_ev 4.84

PM7_Global_Softness_ev 0.2066115702479339

PM7_Chemical_Potential_ev -4.208

PM7_Electronigativity_ev 4.208

PM7_Back_Donation_Energy_ev -1.21

PM7_Electrophilicity_ev 1.8292628099173553

OPENEYE_Name 2-propylfuran

SMILES c1cc(oc1)CCC

Canonical_SMILES CCCc1ccco1

InChI 1/C7H10O/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3

InChI_3D 1S/C7H10O/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3

AuxInfo 1/0/N:5,7,1,6,2,3,4,8/rA:18nCCCCCCCOHHHHHHHHHH/rB:s1;d1;d2;;s4;s5s6;s3s4;s1;s2;s3;s5;s5;s5;s6;s6;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.1678,1.8749,0;2.2648,1.2595,0;3.2163,1.5672,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;4.0139,2.3506,0;4.3216,1.3991,0;4.6435,2.0287,0;2.1109,1.7352,0;2.4186,.7837,0;3.3701,1.0914,0;3.0624,2.0429,0;

Duplicates ChEBI192300

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192300.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192300.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192300.sdf

Formula	C₇H₁₀O
MW	110.16
InChIKey	CPLJMYOQYRCCBY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.2321
PSA	13.14
MR	33.288
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.48296
PM7_Total_Energy_ev	-1289.51211
PM7_Electronic_Energy_ev	-5904.83431
PM7_Dipole_Debye	0.86235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	0.632
PM7_COSMO_Area_square_ang	159.78
PM7_COSMO_Volue_cubic_ang	152.28
PM7_Electron_Affinity_ev	-0.632
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	9.68
PM7_Global_Hardness_ev	4.84
PM7_Global_Softness_ev	0.2066115702479339
PM7_Chemical_Potential_ev	-4.208
PM7_Electronigativity_ev	4.208
PM7_Back_Donation_Energy_ev	-1.21
PM7_Electrophilicity_ev	1.8292628099173553
OPENEYE_Name	2-propylfuran
SMILES	c1cc(oc1)CCC
Canonical_SMILES	CCCc1ccco1
InChI	1/C7H10O/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3
InChI_3D	1S/C7H10O/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3
AuxInfo	1/0/N:5,7,1,6,2,3,4,8/rA:18nCCCCCCCOHHHHHHHHHH/rB:s1;d1;d2;;s4;s5s6;s3s4;s1;s2;s3;s5;s5;s5;s6;s6;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.1678,1.8749,0;2.2648,1.2595,0;3.2163,1.5672,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;4.0139,2.3506,0;4.3216,1.3991,0;4.6435,2.0287,0;2.1109,1.7352,0;2.4186,.7837,0;3.3701,1.0914,0;3.0624,2.0429,0;
Duplicates	ChEBI192300
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192300.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192300.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192300.sdf