CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188974 (103252)

Formula C₁₂H₂₁NO

MW 195.3

InChIKey SXSHCHONEDOQKB-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 7

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 3.84

logP 3.8043

PSA 26.03

MR 60.243

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.43253

PM7_Total_Energy_ev -2239.47985

PM7_Electronic_Energy_ev -14148.45092

PM7_Dipole_Debye 2.1239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.014

PM7_LUMO_Energy_ev 0.459

PM7_COSMO_Area_square_ang 269.76

PM7_COSMO_Volue_cubic_ang 278

PM7_Electron_Affinity_ev -0.459

PM7_Ionization_Energy_ev 9.014

PM7_Energy_Gap_ev 9.473

PM7_Global_Hardness_ev 4.7365

PM7_Global_Softness_ev 0.21112635912593689

PM7_Chemical_Potential_ev -4.2775

PM7_Electronigativity_ev 4.2775

PM7_Back_Donation_Energy_ev -1.184125

PM7_Electrophilicity_ev 1.9314901562335058

OPENEYE_Name 2-heptyl-4,5-dimethyl-oxazole

SMILES c1(c(oc(n1)CCCCCCC)C)C

Canonical_SMILES CCCCCCCc1oc(c(n1)C)C

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

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

AuxInfo 1/0/N:6,4,5,8,10,12,11,9,7,1,2,3,13,14/rA:35nCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s3;s6;s7;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;-1.2577,1.2606,0;7.9734,3.1062,0;2.2646,1.2597,0;7.0219,2.7984,0;3.216,1.5674,0;6.0704,2.4907,0;4.1675,1.8752,0;5.119,2.1829,0;1.0014,0,0;.5007,1.5426,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;7.8195,3.5819,0;8.1272,2.6304,0;8.4491,3.2601,0;2.1107,1.7354,0;2.4184,.7839,0;7.1758,2.3227,0;6.868,3.2742,0;3.0622,2.0431,0;3.3699,1.0917,0;6.2243,2.0149,0;5.9166,2.9664,0;4.0136,2.3509,0;4.3214,1.3994,0;5.2728,1.7072,0;4.9651,2.6587,0;

Duplicates ChEBI188974

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188974.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188974.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188974.sdf

Formula	C₁₂H₂₁NO
MW	195.3
InChIKey	SXSHCHONEDOQKB-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	7
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	3.84
logP	3.8043
PSA	26.03
MR	60.243
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.43253
PM7_Total_Energy_ev	-2239.47985
PM7_Electronic_Energy_ev	-14148.45092
PM7_Dipole_Debye	2.1239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.014
PM7_LUMO_Energy_ev	0.459
PM7_COSMO_Area_square_ang	269.76
PM7_COSMO_Volue_cubic_ang	278
PM7_Electron_Affinity_ev	-0.459
PM7_Ionization_Energy_ev	9.014
PM7_Energy_Gap_ev	9.473
PM7_Global_Hardness_ev	4.7365
PM7_Global_Softness_ev	0.21112635912593689
PM7_Chemical_Potential_ev	-4.2775
PM7_Electronigativity_ev	4.2775
PM7_Back_Donation_Energy_ev	-1.184125
PM7_Electrophilicity_ev	1.9314901562335058
OPENEYE_Name	2-heptyl-4,5-dimethyl-oxazole
SMILES	c1(c(oc(n1)CCCCCCC)C)C
Canonical_SMILES	CCCCCCCc1oc(c(n1)C)C
InChI	1/C12H21NO/c1-4-5-6-7-8-9-12-13-10(2)11(3)14-12/h4-9H2,1-3H3
InChI_3D	1S/C12H21NO/c1-4-5-6-7-8-9-12-13-10(2)11(3)14-12/h4-9H2,1-3H3
AuxInfo	1/0/N:6,4,5,8,10,12,11,9,7,1,2,3,13,14/rA:35nCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s3;s6;s7;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;-1.2577,1.2606,0;7.9734,3.1062,0;2.2646,1.2597,0;7.0219,2.7984,0;3.216,1.5674,0;6.0704,2.4907,0;4.1675,1.8752,0;5.119,2.1829,0;1.0014,0,0;.5007,1.5426,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;7.8195,3.5819,0;8.1272,2.6304,0;8.4491,3.2601,0;2.1107,1.7354,0;2.4184,.7839,0;7.1758,2.3227,0;6.868,3.2742,0;3.0622,2.0431,0;3.3699,1.0917,0;6.2243,2.0149,0;5.9166,2.9664,0;4.0136,2.3509,0;4.3214,1.3994,0;5.2728,1.7072,0;4.9651,2.6587,0;
Duplicates	ChEBI188974
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188974.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188974.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188974.sdf