CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31315_m2_s0_p7 (9298)

Formula C₁₇H₂₄NO₄

MW 306.38

InChIKey CIJVBYRUFLGDHY-ZXXFWVKCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 1.203

PSA 76.28

MR 88.0432

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.7245

PM7_Total_Energy_ev -3773.22073

PM7_Electronic_Energy_ev -29560.81652

PM7_Dipole_Debye 5.91518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.042

PM7_LUMO_Energy_ev -3.74

PM7_COSMO_Area_square_ang 323.54

PM7_COSMO_Volue_cubic_ang 383.43

PM7_Electron_Affinity_ev 3.74

PM7_Ionization_Energy_ev 12.042

PM7_Energy_Gap_ev 8.302

PM7_Global_Hardness_ev 4.151

PM7_Global_Softness_ev 0.2409058058299205

PM7_Chemical_Potential_ev -7.891

PM7_Electronigativity_ev 7.891

PM7_Back_Donation_Energy_ev -1.03775

PM7_Electrophilicity_ev 7.500347024813298

OPENEYE_Name ~{tert}-butyl-[(2~{S})-2-hydroxy-3-(5-methyl-2-oxo-chromen-8-yl)oxy-propyl]ammonium

SMILES c1cc(c2c(c1C)ccc(=O)o2)OCC(C[NH2+]C(C)(C)C)O

Canonical_SMILES O[C@H](COc1ccc(c2c1oc(=O)cc2)C)C[NH2+]C(C)(C)C

InChI 1/C17H23NO4/c1-11-5-7-14(16-13(11)6-8-15(20)22-16)21-10-12(19)9-18-17(2,3)4/h5-8,12,18-19H,9-10H2,1-4H3/p+1/fC17H24NO4/h18H/q+1

InChI_3D 1S/C17H23NO4/c1-11-5-7-14(16-13(11)6-8-15(20)22-16)21-10-12(19)9-18-17(2,3)4/h5-8,12,18-19H,9-10H2,1-4H3/p+1/t12-/m0/s1

AuxInfo 1/1/N:10,11,12,13,1,7,2,8,14,15,4,16,3,6,9,5,17,18,21,19,22,20/E:(2,3,4)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s3;d7;s8;s4;;;;;;s14s15;s11s12s13;s14s17;d9;s5s9;s16;s6s15;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;s21;s18;/rC:;0,1.0057,0;1.736,-.0012,0;.868,-.4978,0;1.7374,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8675,-1.4978,0;6.0625,6.2656,0;4.6963,6.6312,0;5.6969,4.8995,0;3.4649,4.7647,0;1.7332,3.7641,0;2.5991,4.2644,0;5.1966,5.7653,0;4.3308,5.265,0;4.3446,1.5014,0;2.6052,1.5109,0;2.0988,5.1303,0;.8674,3.2638,0;-.4327,-.2506,0;-.4338,1.2544,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;6.3126,5.8327,0;5.8123,6.6985,0;6.4954,6.5158,0;5.1293,6.8813,0;4.2634,6.381,0;4.4462,7.0641,0;5.264,4.6493,0;6.1299,5.1496,0;5.9471,4.4665,0;3.2148,5.1976,0;3.7151,4.3318,0;1.4831,4.197,0;1.9834,3.3312,0;2.8492,3.8315,0;4.0806,5.6979,0;2.3486,5.5634,0;4.5809,4.8321,0;

Duplicates ChEBI31315_m2_s0_p7;ChEBI135297_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31315_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31315_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31315_m2_s0_p7.sdf

Formula	C₁₇H₂₄NO₄
MW	306.38
InChIKey	CIJVBYRUFLGDHY-ZXXFWVKCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	1.203
PSA	76.28
MR	88.0432
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.7245
PM7_Total_Energy_ev	-3773.22073
PM7_Electronic_Energy_ev	-29560.81652
PM7_Dipole_Debye	5.91518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.042
PM7_LUMO_Energy_ev	-3.74
PM7_COSMO_Area_square_ang	323.54
PM7_COSMO_Volue_cubic_ang	383.43
PM7_Electron_Affinity_ev	3.74
PM7_Ionization_Energy_ev	12.042
PM7_Energy_Gap_ev	8.302
PM7_Global_Hardness_ev	4.151
PM7_Global_Softness_ev	0.2409058058299205
PM7_Chemical_Potential_ev	-7.891
PM7_Electronigativity_ev	7.891
PM7_Back_Donation_Energy_ev	-1.03775
PM7_Electrophilicity_ev	7.500347024813298
OPENEYE_Name	~{tert}-butyl-[(2~{S})-2-hydroxy-3-(5-methyl-2-oxo-chromen-8-yl)oxy-propyl]ammonium
SMILES	c1cc(c2c(c1C)ccc(=O)o2)OCC(C[NH2+]C(C)(C)C)O
Canonical_SMILES	O[C@H](COc1ccc(c2c1oc(=O)cc2)C)C[NH2+]C(C)(C)C
InChI	1/C17H23NO4/c1-11-5-7-14(16-13(11)6-8-15(20)22-16)21-10-12(19)9-18-17(2,3)4/h5-8,12,18-19H,9-10H2,1-4H3/p+1/fC17H24NO4/h18H/q+1
InChI_3D	1S/C17H23NO4/c1-11-5-7-14(16-13(11)6-8-15(20)22-16)21-10-12(19)9-18-17(2,3)4/h5-8,12,18-19H,9-10H2,1-4H3/p+1/t12-/m0/s1
AuxInfo	1/1/N:10,11,12,13,1,7,2,8,14,15,4,16,3,6,9,5,17,18,21,19,22,20/E:(2,3,4)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s3;d7;s8;s4;;;;;;s14s15;s11s12s13;s14s17;d9;s5s9;s16;s6s15;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;s21;s18;/rC:;0,1.0057,0;1.736,-.0012,0;.868,-.4978,0;1.7374,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8675,-1.4978,0;6.0625,6.2656,0;4.6963,6.6312,0;5.6969,4.8995,0;3.4649,4.7647,0;1.7332,3.7641,0;2.5991,4.2644,0;5.1966,5.7653,0;4.3308,5.265,0;4.3446,1.5014,0;2.6052,1.5109,0;2.0988,5.1303,0;.8674,3.2638,0;-.4327,-.2506,0;-.4338,1.2544,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;6.3126,5.8327,0;5.8123,6.6985,0;6.4954,6.5158,0;5.1293,6.8813,0;4.2634,6.381,0;4.4462,7.0641,0;5.264,4.6493,0;6.1299,5.1496,0;5.9471,4.4665,0;3.2148,5.1976,0;3.7151,4.3318,0;1.4831,4.197,0;1.9834,3.3312,0;2.8492,3.8315,0;4.0806,5.6979,0;2.3486,5.5634,0;4.5809,4.8321,0;
Duplicates	ChEBI31315_m2_s0_p7;ChEBI135297_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31315_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31315_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31315_m2_s0_p7.sdf