CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182193 (97417)

Formula C₁₇H₂₄N₂O₄

MW 320.39

InChIKey FQHXRDDMWDQLPV-WYSNOSMLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 3.3927

PSA 113.25

MR 90.2834

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.26978

PM7_Total_Energy_ev -3966.92079

PM7_Electronic_Energy_ev -26004.53243

PM7_Dipole_Debye 6.44208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.422

PM7_LUMO_Energy_ev -1.044

PM7_COSMO_Area_square_ang 384.57

PM7_COSMO_Volue_cubic_ang 403.52

PM7_Electron_Affinity_ev 1.044

PM7_Ionization_Energy_ev 9.422

PM7_Energy_Gap_ev 8.378

PM7_Global_Hardness_ev 4.189

PM7_Global_Softness_ev 0.23872045834328

PM7_Chemical_Potential_ev -5.233

PM7_Electronigativity_ev 5.233

PM7_Back_Donation_Energy_ev -1.04725

PM7_Electrophilicity_ev 3.2685950107424206

OPENEYE_Name (~{E})-11-(5-carbamoyl-4-oxo-1~{H}-pyridin-2-yl)undec-10-enoic acid

SMILES c1c([nH]cc(c1=O)C(=O)N)C=CCCCCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCCC/C=C/c1[nH]cc(c(=O)c1)C(=O)N

InChI 1/C17H24N2O4/c18-17(23)14-12-19-13(11-15(14)20)9-7-5-3-1-2-4-6-8-10-16(21)22/h7,9,11-12H,1-6,8,10H2,(H2,18,23)(H,19,20)(H,21,22)/f/h19,21H,18H2

InChI_3D 1S/C17H24N2O4/c18-17(23)14-12-19-13(11-15(14)20)9-7-5-3-1-2-4-6-8-10-16(21)22/h7,9,11-12H,1-6,8,10H2,(H2,18,23)(H,19,20)(H,21,22)/b9-7+

AuxInfo 1/1/N:14,16,12,17,10,15,7,13,6,11,1,2,4,3,5,9,8,19,18,20,22,23,21/E:(21,22)/F:14,16,12,17,10,15,7,13,6,11,1,2,4,3,5,9,8,19,18,20,23,22,21/rA:47nCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s3;s4;w6;s3;;s7;s9;s10;s11;s12;s13;s14;s15s16;s2s4;s8;d5;d8;d9;s9;s1;s2;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s23;/rC:-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;;-1.735,2.0001,0;-2.5995,1.4976,0;1.7328,-.0038,0;-10.407,5.9746,0;-3.467,1.995,0;-9.5395,5.4771,0;-4.3345,2.4925,0;-8.672,4.9797,0;-5.202,2.9899,0;-7.8045,4.4822,0;-6.0695,3.4874,0;-6.937,3.9848,0;0,2.0104,0;2.5995,.495,0;0,-1,0;1.7313,-1.0038,0;-10.41,6.9746,0;-11.2716,5.472,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.7365,2.5001,0;-2.5981,.9976,0;-3.7158,1.5613,0;-3.2183,2.4288,0;-9.2908,5.9109,0;-9.7882,5.0434,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-8.4233,5.4134,0;-8.9207,4.5459,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-7.5558,4.916,0;-8.0532,4.0485,0;-6.3183,3.0536,0;-5.8208,3.9211,0;-6.6883,4.4186,0;-7.1857,3.5511,0;0,2.5104,0;2.6003,.995,0;3.0322,.2444,0;-11.7053,5.7207,0;

Duplicates ChEBI182193

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182193.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182193.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182193.sdf

Formula	C₁₇H₂₄N₂O₄
MW	320.39
InChIKey	FQHXRDDMWDQLPV-WYSNOSMLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	3.3927
PSA	113.25
MR	90.2834
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.26978
PM7_Total_Energy_ev	-3966.92079
PM7_Electronic_Energy_ev	-26004.53243
PM7_Dipole_Debye	6.44208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.422
PM7_LUMO_Energy_ev	-1.044
PM7_COSMO_Area_square_ang	384.57
PM7_COSMO_Volue_cubic_ang	403.52
PM7_Electron_Affinity_ev	1.044
PM7_Ionization_Energy_ev	9.422
PM7_Energy_Gap_ev	8.378
PM7_Global_Hardness_ev	4.189
PM7_Global_Softness_ev	0.23872045834328
PM7_Chemical_Potential_ev	-5.233
PM7_Electronigativity_ev	5.233
PM7_Back_Donation_Energy_ev	-1.04725
PM7_Electrophilicity_ev	3.2685950107424206
OPENEYE_Name	(~{E})-11-(5-carbamoyl-4-oxo-1~{H}-pyridin-2-yl)undec-10-enoic acid
SMILES	c1c([nH]cc(c1=O)C(=O)N)C=CCCCCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCCC/C=C/c1[nH]cc(c(=O)c1)C(=O)N
InChI	1/C17H24N2O4/c18-17(23)14-12-19-13(11-15(14)20)9-7-5-3-1-2-4-6-8-10-16(21)22/h7,9,11-12H,1-6,8,10H2,(H2,18,23)(H,19,20)(H,21,22)/f/h19,21H,18H2
InChI_3D	1S/C17H24N2O4/c18-17(23)14-12-19-13(11-15(14)20)9-7-5-3-1-2-4-6-8-10-16(21)22/h7,9,11-12H,1-6,8,10H2,(H2,18,23)(H,19,20)(H,21,22)/b9-7+
AuxInfo	1/1/N:14,16,12,17,10,15,7,13,6,11,1,2,4,3,5,9,8,19,18,20,22,23,21/E:(21,22)/F:14,16,12,17,10,15,7,13,6,11,1,2,4,3,5,9,8,19,18,20,23,22,21/rA:47nCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s3;s4;w6;s3;;s7;s9;s10;s11;s12;s13;s14;s15s16;s2s4;s8;d5;d8;d9;s9;s1;s2;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s23;/rC:-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;;-1.735,2.0001,0;-2.5995,1.4976,0;1.7328,-.0038,0;-10.407,5.9746,0;-3.467,1.995,0;-9.5395,5.4771,0;-4.3345,2.4925,0;-8.672,4.9797,0;-5.202,2.9899,0;-7.8045,4.4822,0;-6.0695,3.4874,0;-6.937,3.9848,0;0,2.0104,0;2.5995,.495,0;0,-1,0;1.7313,-1.0038,0;-10.41,6.9746,0;-11.2716,5.472,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.7365,2.5001,0;-2.5981,.9976,0;-3.7158,1.5613,0;-3.2183,2.4288,0;-9.2908,5.9109,0;-9.7882,5.0434,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-8.4233,5.4134,0;-8.9207,4.5459,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-7.5558,4.916,0;-8.0532,4.0485,0;-6.3183,3.0536,0;-5.8208,3.9211,0;-6.6883,4.4186,0;-7.1857,3.5511,0;0,2.5104,0;2.6003,.995,0;3.0322,.2444,0;-11.7053,5.7207,0;
Duplicates	ChEBI182193
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182193.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182193.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182193.sdf