CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186823 (101310)

Formula C₁₂H₂₁NO

MW 195.3

InChIKey GMYPXSDTCUYNAF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 3.6682

PSA 26.03

MR 60.243

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.27145

PM7_Total_Energy_ev -2239.47767

PM7_Electronic_Energy_ev -14027.89288

PM7_Dipole_Debye 2.1517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev 0.429

PM7_COSMO_Area_square_ang 271.62

PM7_COSMO_Volue_cubic_ang 277.16

PM7_Electron_Affinity_ev -0.429

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 9.473

PM7_Global_Hardness_ev 4.7365

PM7_Global_Softness_ev 0.21112635912593689

PM7_Chemical_Potential_ev -4.3075

PM7_Electronigativity_ev 4.3075

PM7_Back_Donation_Energy_ev -1.184125

PM7_Electrophilicity_ev 1.9586779531299483

OPENEYE_Name 5-ethyl-2-hexyl-4-methyl-oxazole

SMILES c1(c(oc(n1)CCCCCC)CC)C

Canonical_SMILES CCCCCCc1oc(c(n1)C)CC

InChI 1/C12H21NO/c1-4-6-7-8-9-12-13-10(3)11(5-2)14-12/h4-9H2,1-3H3

InChI_3D 1S/C12H21NO/c1-4-6-7-8-9-12-13-10(3)11(5-2)14-12/h4-9H2,1-3H3

AuxInfo 1/0/N:6,5,4,9,7,11,12,10,8,1,2,3,13,14/rA:35nCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2s5;s3;s6;s8;s9;s10s11;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-2.2089,1.5692,0;4.447,-2.2385,0;-1.2577,1.2606,0;2.2646,1.2597,0;4.1393,-1.287,0;3.216,1.5674,0;3.8315,-.3355,0;3.5238,.6159,0;1.0014,0,0;.5007,1.5426,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-2.6844,1.7235,0;4.9228,-2.0846,0;3.9713,-2.3923,0;4.6009,-2.7142,0;-1.412,.785,0;-1.1034,1.7361,0;2.1107,1.7354,0;2.4184,.7839,0;3.6636,-1.4409,0;4.615,-1.1331,0;3.6918,1.7213,0;3.0622,2.0431,0;3.3558,-.4894,0;4.3073,-.1816,0;3.9995,.7698,0;3.0481,.4621,0;

Duplicates ChEBI186823

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186823.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186823.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186823.sdf

Formula	C₁₂H₂₁NO
MW	195.3
InChIKey	GMYPXSDTCUYNAF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	3.6682
PSA	26.03
MR	60.243
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.27145
PM7_Total_Energy_ev	-2239.47767
PM7_Electronic_Energy_ev	-14027.89288
PM7_Dipole_Debye	2.1517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	0.429
PM7_COSMO_Area_square_ang	271.62
PM7_COSMO_Volue_cubic_ang	277.16
PM7_Electron_Affinity_ev	-0.429
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	9.473
PM7_Global_Hardness_ev	4.7365
PM7_Global_Softness_ev	0.21112635912593689
PM7_Chemical_Potential_ev	-4.3075
PM7_Electronigativity_ev	4.3075
PM7_Back_Donation_Energy_ev	-1.184125
PM7_Electrophilicity_ev	1.9586779531299483
OPENEYE_Name	5-ethyl-2-hexyl-4-methyl-oxazole
SMILES	c1(c(oc(n1)CCCCCC)CC)C
Canonical_SMILES	CCCCCCc1oc(c(n1)C)CC
InChI	1/C12H21NO/c1-4-6-7-8-9-12-13-10(3)11(5-2)14-12/h4-9H2,1-3H3
InChI_3D	1S/C12H21NO/c1-4-6-7-8-9-12-13-10(3)11(5-2)14-12/h4-9H2,1-3H3
AuxInfo	1/0/N:6,5,4,9,7,11,12,10,8,1,2,3,13,14/rA:35nCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2s5;s3;s6;s8;s9;s10s11;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-2.2089,1.5692,0;4.447,-2.2385,0;-1.2577,1.2606,0;2.2646,1.2597,0;4.1393,-1.287,0;3.216,1.5674,0;3.8315,-.3355,0;3.5238,.6159,0;1.0014,0,0;.5007,1.5426,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-2.6844,1.7235,0;4.9228,-2.0846,0;3.9713,-2.3923,0;4.6009,-2.7142,0;-1.412,.785,0;-1.1034,1.7361,0;2.1107,1.7354,0;2.4184,.7839,0;3.6636,-1.4409,0;4.615,-1.1331,0;3.6918,1.7213,0;3.0622,2.0431,0;3.3558,-.4894,0;4.3073,-.1816,0;3.9995,.7698,0;3.0481,.4621,0;
Duplicates	ChEBI186823
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186823.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186823.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186823.sdf