CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185920 (100504)

Formula C₂₄H₃₄N₂O₂

MW 382.54

InChIKey DBMKKVSGBYKSFI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 15

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.49

logP 6.8902

PSA 55.99

MR 117.073

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.45486

PM7_Total_Energy_ev -4368.30716

PM7_Electronic_Energy_ev -32752.23785

PM7_Dipole_Debye 2.31761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.126

PM7_LUMO_Energy_ev -1.705

PM7_COSMO_Area_square_ang 491.22

PM7_COSMO_Volue_cubic_ang 517.35

PM7_Electron_Affinity_ev 1.705

PM7_Ionization_Energy_ev 10.126

PM7_Energy_Gap_ev 8.421

PM7_Global_Hardness_ev 4.2105

PM7_Global_Softness_ev 0.2375014843842774

PM7_Chemical_Potential_ev -5.9155

PM7_Electronigativity_ev 5.9155

PM7_Back_Donation_Energy_ev -1.052625

PM7_Electrophilicity_ev 4.155461376321102

OPENEYE_Name 1-oxazolo[4,5-b]pyridin-2-yloctadec-9-yn-1-one

SMILES C(#CCCCCCCCC)CCCCCCCC(=O)c1nc2c(o1)cccn2

Canonical_SMILES CCCCCCCCC#CCCCCCCCC(=O)c1nc2c(o1)cccn2

InChI 1/C24H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(27)24-26-23-22(28-24)19-17-20-25-23/h17,19-20H,2-8,11-16,18H2,1H3

InChI_3D 1S/C24H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(27)24-26-23-22(28-24)19-17-20-25-23/h17,19-20H,2-8,11-16,18H2,1H3

AuxInfo 1/0/N:10,14,18,22,24,20,16,12,2,1,11,15,19,23,21,17,3,13,4,5,9,6,7,8,25,26,27,28/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d6;;s8;;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s22;d5s7;s7d8;d9;s6s8;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:8.2854,7.4308,0;8.7853,8.2968,0;0,1.0058,0;.868,1.5138,0;;1.736,1.0058,0;1.736,-.0012,0;3.2858,.5023,0;4.2858,.5024,0;12.7849,15.2253,0;7.7854,6.5647,0;9.2853,9.1629,0;4.7857,1.3684,0;12.285,14.3592,0;7.2855,5.6987,0;9.7852,10.029,0;5.2857,2.2345,0;11.785,13.4932,0;6.7855,4.8326,0;10.2852,10.895,0;5.7856,3.1005,0;11.2851,12.6271,0;6.2856,3.9666,0;10.7851,11.7611,0;.868,-.4978,0;2.6938,-.3125,0;4.7859,-.3636,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;12.3519,15.4753,0;13.218,14.9753,0;13.0349,15.6583,0;8.2185,6.3148,0;7.3524,6.8147,0;8.8523,9.4129,0;9.7183,8.9129,0;4.3527,1.6184,0;5.2188,1.1184,0;12.718,14.1093,0;11.852,14.6092,0;7.7185,5.4487,0;6.8525,5.9487,0;9.3522,10.2789,0;10.2183,9.779,0;4.8527,2.4844,0;5.7187,1.9845,0;12.2181,13.2432,0;11.352,13.7431,0;7.2186,4.5827,0;6.3525,5.0826,0;9.8522,11.145,0;10.7182,10.645,0;5.3526,3.3505,0;6.2187,2.8505,0;11.7181,12.3771,0;10.8521,12.8771,0;6.7186,3.7166,0;5.8526,4.2165,0;10.3521,12.011,0;11.2182,11.5111,0;

Duplicates ChEBI185920

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185920.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185920.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185920.sdf

Formula	C₂₄H₃₄N₂O₂
MW	382.54
InChIKey	DBMKKVSGBYKSFI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	15
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.49
logP	6.8902
PSA	55.99
MR	117.073
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.45486
PM7_Total_Energy_ev	-4368.30716
PM7_Electronic_Energy_ev	-32752.23785
PM7_Dipole_Debye	2.31761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.126
PM7_LUMO_Energy_ev	-1.705
PM7_COSMO_Area_square_ang	491.22
PM7_COSMO_Volue_cubic_ang	517.35
PM7_Electron_Affinity_ev	1.705
PM7_Ionization_Energy_ev	10.126
PM7_Energy_Gap_ev	8.421
PM7_Global_Hardness_ev	4.2105
PM7_Global_Softness_ev	0.2375014843842774
PM7_Chemical_Potential_ev	-5.9155
PM7_Electronigativity_ev	5.9155
PM7_Back_Donation_Energy_ev	-1.052625
PM7_Electrophilicity_ev	4.155461376321102
OPENEYE_Name	1-oxazolo[4,5-b]pyridin-2-yloctadec-9-yn-1-one
SMILES	C(#CCCCCCCCC)CCCCCCCC(=O)c1nc2c(o1)cccn2
Canonical_SMILES	CCCCCCCCC#CCCCCCCCC(=O)c1nc2c(o1)cccn2
InChI	1/C24H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(27)24-26-23-22(28-24)19-17-20-25-23/h17,19-20H,2-8,11-16,18H2,1H3
InChI_3D	1S/C24H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(27)24-26-23-22(28-24)19-17-20-25-23/h17,19-20H,2-8,11-16,18H2,1H3
AuxInfo	1/0/N:10,14,18,22,24,20,16,12,2,1,11,15,19,23,21,17,3,13,4,5,9,6,7,8,25,26,27,28/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d6;;s8;;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s22;d5s7;s7d8;d9;s6s8;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:8.2854,7.4308,0;8.7853,8.2968,0;0,1.0058,0;.868,1.5138,0;;1.736,1.0058,0;1.736,-.0012,0;3.2858,.5023,0;4.2858,.5024,0;12.7849,15.2253,0;7.7854,6.5647,0;9.2853,9.1629,0;4.7857,1.3684,0;12.285,14.3592,0;7.2855,5.6987,0;9.7852,10.029,0;5.2857,2.2345,0;11.785,13.4932,0;6.7855,4.8326,0;10.2852,10.895,0;5.7856,3.1005,0;11.2851,12.6271,0;6.2856,3.9666,0;10.7851,11.7611,0;.868,-.4978,0;2.6938,-.3125,0;4.7859,-.3636,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;12.3519,15.4753,0;13.218,14.9753,0;13.0349,15.6583,0;8.2185,6.3148,0;7.3524,6.8147,0;8.8523,9.4129,0;9.7183,8.9129,0;4.3527,1.6184,0;5.2188,1.1184,0;12.718,14.1093,0;11.852,14.6092,0;7.7185,5.4487,0;6.8525,5.9487,0;9.3522,10.2789,0;10.2183,9.779,0;4.8527,2.4844,0;5.7187,1.9845,0;12.2181,13.2432,0;11.352,13.7431,0;7.2186,4.5827,0;6.3525,5.0826,0;9.8522,11.145,0;10.7182,10.645,0;5.3526,3.3505,0;6.2187,2.8505,0;11.7181,12.3771,0;10.8521,12.8771,0;6.7186,3.7166,0;5.8526,4.2165,0;10.3521,12.011,0;11.2182,11.5111,0;
Duplicates	ChEBI185920
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185920.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185920.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185920.sdf