CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31982_m1_s0_p7 (9951)

Formula C₁₆H₂₁N₂O₂

MW 273.35

InChIKey XKFIQZCHJUUSBA-QURFGZIZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.013

PSA 50.7

MR 82.5685

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.57494

PM7_Total_Energy_ev -3203.68726

PM7_Electronic_Energy_ev -22707.47544

PM7_Dipole_Debye 11.80096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.849

PM7_LUMO_Energy_ev -3.622

PM7_COSMO_Area_square_ang 313.13

PM7_COSMO_Volue_cubic_ang 345.1

PM7_Electron_Affinity_ev 3.622

PM7_Ionization_Energy_ev 11.849

PM7_Energy_Gap_ev 8.227

PM7_Global_Hardness_ev 4.1135

PM7_Global_Softness_ev 0.24310198128114743

PM7_Chemical_Potential_ev -7.7355

PM7_Electronigativity_ev 7.7355

PM7_Back_Donation_Energy_ev -1.028375

PM7_Electrophilicity_ev 7.273363346298773

OPENEYE_Name (1~{S})-1-(5-phenylisoxazol-3-yl)-2-piperidin-1-ium-1-yl-ethanol

SMILES c1ccc(cc1)c2cc(no2)C(C[NH+]3CCCCC3)O

Canonical_SMILES O[C@H](c1noc(c1)c1ccccc1)C[NH+]1CCCCC1

InChI 1/C16H20N2O2/c19-15(12-18-9-5-2-6-10-18)14-11-16(20-17-14)13-7-3-1-4-8-13/h1,3-4,7-8,11,15,19H,2,5-6,9-10,12H2/p+1/fC16H21N2O2/h18H/q+1

InChI_3D 1S/C16H20N2O2/c19-15(12-18-9-5-2-6-10-18)14-11-16(20-17-14)13-7-3-1-4-8-13/h1,3-4,7-8,11,15,19H,2,5-6,9-10,12H2/p+1/t15-/m0/s1

AuxInfo 1/1/N:1,10,2,3,11,12,4,5,13,14,6,15,7,9,16,8,17,18,20,19/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;;s10;s10;s11;s12;;s9s15;d9;s13s14s15;s8s17;s16;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s20;s18;/rC:-6.7136,6.45,0;-6.0236,7.1739,0;-6.4373,5.4889,0;-5.0474,6.9342,0;-5.4611,5.2492,0;-3.4149,4.8053,0;-4.7612,5.9706,0;-3.79,5.7322,0;-2.4161,4.8783,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-2.1745,5.8503,0;0,2.0104,0;-3.028,6.3803,0;-1.007,4.7578,0;-7.1992,6.5692,0;-6.1638,7.6538,0;-6.7839,5.1285,0;-4.7024,7.2961,0;-5.323,4.7687,0;-3.6791,4.3808,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.0948,5.2501,0;.3221,2.3928,0;

Duplicates ChEBI31982_m1_s0_p7;ChEBI31982_m3_s0_p7;ChEBI135126_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31982_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31982_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31982_m1_s0_p7.sdf

Formula	C₁₆H₂₁N₂O₂
MW	273.35
InChIKey	XKFIQZCHJUUSBA-QURFGZIZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.013
PSA	50.7
MR	82.5685
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.57494
PM7_Total_Energy_ev	-3203.68726
PM7_Electronic_Energy_ev	-22707.47544
PM7_Dipole_Debye	11.80096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.849
PM7_LUMO_Energy_ev	-3.622
PM7_COSMO_Area_square_ang	313.13
PM7_COSMO_Volue_cubic_ang	345.1
PM7_Electron_Affinity_ev	3.622
PM7_Ionization_Energy_ev	11.849
PM7_Energy_Gap_ev	8.227
PM7_Global_Hardness_ev	4.1135
PM7_Global_Softness_ev	0.24310198128114743
PM7_Chemical_Potential_ev	-7.7355
PM7_Electronigativity_ev	7.7355
PM7_Back_Donation_Energy_ev	-1.028375
PM7_Electrophilicity_ev	7.273363346298773
OPENEYE_Name	(1~{S})-1-(5-phenylisoxazol-3-yl)-2-piperidin-1-ium-1-yl-ethanol
SMILES	c1ccc(cc1)c2cc(no2)C(C[NH+]3CCCCC3)O
Canonical_SMILES	O[C@H](c1noc(c1)c1ccccc1)C[NH+]1CCCCC1
InChI	1/C16H20N2O2/c19-15(12-18-9-5-2-6-10-18)14-11-16(20-17-14)13-7-3-1-4-8-13/h1,3-4,7-8,11,15,19H,2,5-6,9-10,12H2/p+1/fC16H21N2O2/h18H/q+1
InChI_3D	1S/C16H20N2O2/c19-15(12-18-9-5-2-6-10-18)14-11-16(20-17-14)13-7-3-1-4-8-13/h1,3-4,7-8,11,15,19H,2,5-6,9-10,12H2/p+1/t15-/m0/s1
AuxInfo	1/1/N:1,10,2,3,11,12,4,5,13,14,6,15,7,9,16,8,17,18,20,19/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;;s10;s10;s11;s12;;s9s15;d9;s13s14s15;s8s17;s16;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s20;s18;/rC:-6.7136,6.45,0;-6.0236,7.1739,0;-6.4373,5.4889,0;-5.0474,6.9342,0;-5.4611,5.2492,0;-3.4149,4.8053,0;-4.7612,5.9706,0;-3.79,5.7322,0;-2.4161,4.8783,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-2.1745,5.8503,0;0,2.0104,0;-3.028,6.3803,0;-1.007,4.7578,0;-7.1992,6.5692,0;-6.1638,7.6538,0;-6.7839,5.1285,0;-4.7024,7.2961,0;-5.323,4.7687,0;-3.6791,4.3808,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.0948,5.2501,0;.3221,2.3928,0;
Duplicates	ChEBI31982_m1_s0_p7;ChEBI31982_m3_s0_p7;ChEBI135126_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31982_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31982_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31982_m1_s0_p7.sdf