CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32102_m1_p7 (10037)

Formula C₁₇H₂₂NO₃

MW 288.37

InChIKey IOVGROKTTNBUGK-XKDPIQLZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 1.3258

PSA 77.3

MR 84.3902

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.94712

PM7_Total_Energy_ev -3450.92485

PM7_Electronic_Energy_ev -23984.39838

PM7_Dipole_Debye 2.84727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.79

PM7_LUMO_Energy_ev -3.549

PM7_COSMO_Area_square_ang 332.81

PM7_COSMO_Volue_cubic_ang 367.19

PM7_Electron_Affinity_ev 3.549

PM7_Ionization_Energy_ev 11.79

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev -7.6695

PM7_Electronigativity_ev 7.6695

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 7.137632599199127

OPENEYE_Name [(1~{S},2~{R})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]-[2-(4-hydroxyphenyl)ethyl]ammonium

SMILES c1cc(ccc1CC[NH2+]C(C)C(c2ccc(cc2)O)O)O

Canonical_SMILES Oc1ccc(cc1)CC[NH2+][C@H]([C@@H](c1ccc(cc1)O)O)C

InChI 1/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/p+1/fC17H22NO3/h18H/q+1

InChI_3D 1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/p+1/t12-,17-/m0/s1

AuxInfo 1/1/N:13,1,2,3,4,5,6,7,8,14,15,17,9,10,11,12,16,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s14;s10;s13s16;s15s17;s11;s12;s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-2.4975,-3.1325,0;-2.4975,-4.8675,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5027,-3.1325,0;-3.5027,-4.8675,0;;-2,-4,0;0,2.0104,0;-4.0104,-4,0;1,-4,0;0,-1,0;0,-2,0;-1,-4,0;0,-4,0;0,-3,0;0,3.0104,0;-5.0104,-4,0;-1,-5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.2469,-2.6999,0;-2.2469,-5.3002,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7514,-2.6988,0;-3.7514,-5.3013,0;1,-3.5,0;1,-4.5,0;1.5,-4,0;-.5,-1,0;.5,-1,0;-.5,-2,0;.5,-2,0;-1,-3.5,0;0,-4.5,0;-.5,-3,0;-.433,3.2604,0;-5.2604,-3.567,0;-.567,-5.25,0;.5,-3,0;

Duplicates ChEBI32102_m1_p7;ChEBI91775_s0_p7;ChEBI156577_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32102_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32102_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32102_m1_p7.sdf

Formula	C₁₇H₂₂NO₃
MW	288.37
InChIKey	IOVGROKTTNBUGK-XKDPIQLZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	1.3258
PSA	77.3
MR	84.3902
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.94712
PM7_Total_Energy_ev	-3450.92485
PM7_Electronic_Energy_ev	-23984.39838
PM7_Dipole_Debye	2.84727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.79
PM7_LUMO_Energy_ev	-3.549
PM7_COSMO_Area_square_ang	332.81
PM7_COSMO_Volue_cubic_ang	367.19
PM7_Electron_Affinity_ev	3.549
PM7_Ionization_Energy_ev	11.79
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	-7.6695
PM7_Electronigativity_ev	7.6695
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	7.137632599199127
OPENEYE_Name	[(1~{S},2~{R})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]-[2-(4-hydroxyphenyl)ethyl]ammonium
SMILES	c1cc(ccc1CC[NH2+]C(C)C(c2ccc(cc2)O)O)O
Canonical_SMILES	Oc1ccc(cc1)CC[NH2+][C@H]([C@@H](c1ccc(cc1)O)O)C
InChI	1/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/p+1/fC17H22NO3/h18H/q+1
InChI_3D	1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/p+1/t12-,17-/m0/s1
AuxInfo	1/1/N:13,1,2,3,4,5,6,7,8,14,15,17,9,10,11,12,16,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s14;s10;s13s16;s15s17;s11;s12;s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-2.4975,-3.1325,0;-2.4975,-4.8675,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5027,-3.1325,0;-3.5027,-4.8675,0;;-2,-4,0;0,2.0104,0;-4.0104,-4,0;1,-4,0;0,-1,0;0,-2,0;-1,-4,0;0,-4,0;0,-3,0;0,3.0104,0;-5.0104,-4,0;-1,-5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.2469,-2.6999,0;-2.2469,-5.3002,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7514,-2.6988,0;-3.7514,-5.3013,0;1,-3.5,0;1,-4.5,0;1.5,-4,0;-.5,-1,0;.5,-1,0;-.5,-2,0;.5,-2,0;-1,-3.5,0;0,-4.5,0;-.5,-3,0;-.433,3.2604,0;-5.2604,-3.567,0;-.567,-5.25,0;.5,-3,0;
Duplicates	ChEBI32102_m1_p7;ChEBI91775_s0_p7;ChEBI156577_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32102_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32102_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32102_m1_p7.sdf