CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190942_p7 (104812)

Formula C₁₇H₂₀NO

MW 254.35

InChIKey OGCGXUGBDJGFFY-FNZBXZEYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.2175

PSA 36.84

MR 81.7332

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.91236

PM7_Total_Energy_ev -2832.81721

PM7_Electronic_Energy_ev -21535.81643

PM7_Dipole_Debye 7.84535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.677

PM7_LUMO_Energy_ev -3.341

PM7_COSMO_Area_square_ang 281.13

PM7_COSMO_Volue_cubic_ang 328.44

PM7_Electron_Affinity_ev 3.341

PM7_Ionization_Energy_ev 12.677

PM7_Energy_Gap_ev 9.336

PM7_Global_Hardness_ev 4.668

PM7_Global_Softness_ev 0.21422450728363324

PM7_Chemical_Potential_ev -8.009

PM7_Electronigativity_ev 8.009

PM7_Back_Donation_Energy_ev -1.167

PM7_Electrophilicity_ev 6.87061707369323

OPENEYE_Name diphenyl-[(2~{R})-pyrrolidin-1-ium-2-yl]methanol

SMILES c1ccc(cc1)C(c2ccccc2)(C3CCC[NH2+]3)O

Canonical_SMILES OC(c1ccccc1)(c1ccccc1)[C@H]1CCC[NH2+]1

InChI 1/C17H19NO/c19-17(16-12-7-13-18-16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16,18-19H,7,12-13H2/p+1/fC17H20NO/h18H/q+1

InChI_3D 1S/C17H19NO/c19-17(16-12-7-13-18-16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16,18-19H,7,12-13H2/p+1/t16-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,13,7,8,9,10,14,15,11,12,16,17,18,19/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s11s12s16;s15s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s18;s19;s18;/rC:5.4445,.5827,0;4.0736,5.721,0;5.4485,1.5828,0;4.5794,.0811,0;3.0736,5.725,0;4.5752,4.8559,0;4.5785,2.0863,0;3.7094,.5847,0;2.57,4.855,0;4.0717,3.9859,0;3.7045,1.5898,0;3.0665,3.981,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.1899,2.4664,0;.5008,1.5426,0;1.3244,2.9673,0;5.8773,.3323,0;4.324,6.1538,0;5.8821,1.8317,0;4.5796,-.4189,0;2.8246,6.1586,0;5.0752,4.8561,0;4.5805,2.5863,0;3.2768,.3339,0;2.07,4.857,0;4.3225,3.5533,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.1654,1.9134,0;1.325,3.4673,0;.835,1.9145,0;

Duplicates ChEBI190942_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190942_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190942_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190942_p7.sdf

Formula	C₁₇H₂₀NO
MW	254.35
InChIKey	OGCGXUGBDJGFFY-FNZBXZEYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.2175
PSA	36.84
MR	81.7332
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.91236
PM7_Total_Energy_ev	-2832.81721
PM7_Electronic_Energy_ev	-21535.81643
PM7_Dipole_Debye	7.84535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.677
PM7_LUMO_Energy_ev	-3.341
PM7_COSMO_Area_square_ang	281.13
PM7_COSMO_Volue_cubic_ang	328.44
PM7_Electron_Affinity_ev	3.341
PM7_Ionization_Energy_ev	12.677
PM7_Energy_Gap_ev	9.336
PM7_Global_Hardness_ev	4.668
PM7_Global_Softness_ev	0.21422450728363324
PM7_Chemical_Potential_ev	-8.009
PM7_Electronigativity_ev	8.009
PM7_Back_Donation_Energy_ev	-1.167
PM7_Electrophilicity_ev	6.87061707369323
OPENEYE_Name	diphenyl-[(2~{R})-pyrrolidin-1-ium-2-yl]methanol
SMILES	c1ccc(cc1)C(c2ccccc2)(C3CCC[NH2+]3)O
Canonical_SMILES	OC(c1ccccc1)(c1ccccc1)[C@H]1CCC[NH2+]1
InChI	1/C17H19NO/c19-17(16-12-7-13-18-16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16,18-19H,7,12-13H2/p+1/fC17H20NO/h18H/q+1
InChI_3D	1S/C17H19NO/c19-17(16-12-7-13-18-16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16,18-19H,7,12-13H2/p+1/t16-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,13,7,8,9,10,14,15,11,12,16,17,18,19/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s11s12s16;s15s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s18;s19;s18;/rC:5.4445,.5827,0;4.0736,5.721,0;5.4485,1.5828,0;4.5794,.0811,0;3.0736,5.725,0;4.5752,4.8559,0;4.5785,2.0863,0;3.7094,.5847,0;2.57,4.855,0;4.0717,3.9859,0;3.7045,1.5898,0;3.0665,3.981,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.1899,2.4664,0;.5008,1.5426,0;1.3244,2.9673,0;5.8773,.3323,0;4.324,6.1538,0;5.8821,1.8317,0;4.5796,-.4189,0;2.8246,6.1586,0;5.0752,4.8561,0;4.5805,2.5863,0;3.2768,.3339,0;2.07,4.857,0;4.3225,3.5533,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.1654,1.9134,0;1.325,3.4673,0;.835,1.9145,0;
Duplicates	ChEBI190942_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190942_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190942_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190942_p7.sdf