CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17340_p7 (6316)

Formula C₁₇H₂₃NO₄

MW 305.37

InChIKey FHRSHSOEWXUORL-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 1.6575

PSA 91.24

MR 84.9859

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.3546

PM7_Total_Energy_ev -3762.95097

PM7_Electronic_Energy_ev -26421.19404

PM7_Dipole_Debye 67.66514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.719

PM7_LUMO_Energy_ev -2.843

PM7_COSMO_Area_square_ang 347.31

PM7_COSMO_Volue_cubic_ang 382.61

PM7_Electron_Affinity_ev 2.843

PM7_Ionization_Energy_ev 5.719

PM7_Energy_Gap_ev 2.876

PM7_Global_Hardness_ev 1.438

PM7_Global_Softness_ev 0.6954102920723226

PM7_Chemical_Potential_ev -4.281

PM7_Electronigativity_ev 4.281

PM7_Back_Donation_Energy_ev -0.3595

PM7_Electrophilicity_ev 6.372378650904033

OPENEYE_Name 3-[4-[4-(azaniumylmethyl)cyclohexanecarbonyl]oxyphenyl]propanoate

SMILES c1cc(ccc1CCC(=O)[O-])OC(=O)C2CCC(CC2)C[NH3+]

Canonical_SMILES [NH3+]C[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc(cc1)CCC(=O)O

InChI 1/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/f/h18H

InChI_3D 1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/p+1/t13-,14-

AuxInfo 1/1/N:11,12,1,2,15,9,10,3,4,16,17,5,14,13,6,8,7,18,20,21,19,22/E:(1,2)(3,4)(6,7)(8,9)(19,20)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s9;s10;s7s9s10;s11s12;s5;s8s15;s14;s17;d7;d8;s8;s6s7;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-3,0;-.5204,6.1988,0;-1.8505,5.0848,0;-1.1657,6.9694,0;-2.4959,5.8555,0;-.866,5.2604,0;-2.1568,6.8017,0;0,-1,0;0,-2,0;-2.1517,8.5517,0;-2.1487,9.5517,0;-1.7321,3.0104,0;-.866,-3.5,0;.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0881,5.9475,0;-.1982,6.5812,0;-2.2835,4.8348,0;-1.6791,4.6152,0;-.732,7.2182,0;-1.3345,7.4401,0;-2.9297,6.1042,0;-2.8169,5.4721,0;-.3738,5.1726,0;-2.6493,6.888,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-1.6517,8.5502,0;-2.6517,8.5532,0;-1.6487,9.5502,0;-2.6487,9.5532,0;-2.1473,10.0517,0;

Duplicates ChEBI17340_p7;ChEBI58112;ChEBI94638_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17340_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17340_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17340_p7.sdf

Formula	C₁₇H₂₃NO₄
MW	305.37
InChIKey	FHRSHSOEWXUORL-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	1.6575
PSA	91.24
MR	84.9859
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.3546
PM7_Total_Energy_ev	-3762.95097
PM7_Electronic_Energy_ev	-26421.19404
PM7_Dipole_Debye	67.66514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.719
PM7_LUMO_Energy_ev	-2.843
PM7_COSMO_Area_square_ang	347.31
PM7_COSMO_Volue_cubic_ang	382.61
PM7_Electron_Affinity_ev	2.843
PM7_Ionization_Energy_ev	5.719
PM7_Energy_Gap_ev	2.876
PM7_Global_Hardness_ev	1.438
PM7_Global_Softness_ev	0.6954102920723226
PM7_Chemical_Potential_ev	-4.281
PM7_Electronigativity_ev	4.281
PM7_Back_Donation_Energy_ev	-0.3595
PM7_Electrophilicity_ev	6.372378650904033
OPENEYE_Name	3-[4-[4-(azaniumylmethyl)cyclohexanecarbonyl]oxyphenyl]propanoate
SMILES	c1cc(ccc1CCC(=O)[O-])OC(=O)C2CCC(CC2)C[NH3+]
Canonical_SMILES	[NH3+]C[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc(cc1)CCC(=O)O
InChI	1/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/f/h18H
InChI_3D	1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/p+1/t13-,14-
AuxInfo	1/1/N:11,12,1,2,15,9,10,3,4,16,17,5,14,13,6,8,7,18,20,21,19,22/E:(1,2)(3,4)(6,7)(8,9)(19,20)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s9;s10;s7s9s10;s11s12;s5;s8s15;s14;s17;d7;d8;s8;s6s7;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-3,0;-.5204,6.1988,0;-1.8505,5.0848,0;-1.1657,6.9694,0;-2.4959,5.8555,0;-.866,5.2604,0;-2.1568,6.8017,0;0,-1,0;0,-2,0;-2.1517,8.5517,0;-2.1487,9.5517,0;-1.7321,3.0104,0;-.866,-3.5,0;.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0881,5.9475,0;-.1982,6.5812,0;-2.2835,4.8348,0;-1.6791,4.6152,0;-.732,7.2182,0;-1.3345,7.4401,0;-2.9297,6.1042,0;-2.8169,5.4721,0;-.3738,5.1726,0;-2.6493,6.888,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-1.6517,8.5502,0;-2.6517,8.5532,0;-1.6487,9.5502,0;-2.6487,9.5532,0;-2.1473,10.0517,0;
Duplicates	ChEBI17340_p7;ChEBI58112;ChEBI94638_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17340_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17340_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17340_p7.sdf