CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190942_p0 (104811)

Formula C₁₇H₁₉NO

MW 253.34

InChIKey OGCGXUGBDJGFFY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.0033

PSA 32.26

MR 80.7705

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.53803

PM7_Total_Energy_ev -2825.26927

PM7_Electronic_Energy_ev -21134.55162

PM7_Dipole_Debye 3.04335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.414

PM7_LUMO_Energy_ev 0.117

PM7_COSMO_Area_square_ang 280.98

PM7_COSMO_Volue_cubic_ang 322.77

PM7_Electron_Affinity_ev -0.117

PM7_Ionization_Energy_ev 9.414

PM7_Energy_Gap_ev 9.531

PM7_Global_Hardness_ev 4.7655

PM7_Global_Softness_ev 0.20984156961494072

PM7_Chemical_Potential_ev -4.6485

PM7_Electronigativity_ev 4.6485

PM7_Back_Donation_Energy_ev -1.191375

PM7_Electrophilicity_ev 2.2671862606232294

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

SMILES c1ccc(cc1)C(c2ccccc2)(C3CCCN3)O

Canonical_SMILES OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1

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

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/t16-/m1/s1

AuxInfo 1/0/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)/rA:38cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/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;/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;.5,2.0426,0;1.325,3.4673,0;

Duplicates ChEBI190942_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190942_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190942_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190942_p0.sdf

Formula	C₁₇H₁₉NO
MW	253.34
InChIKey	OGCGXUGBDJGFFY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.0033
PSA	32.26
MR	80.7705
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.53803
PM7_Total_Energy_ev	-2825.26927
PM7_Electronic_Energy_ev	-21134.55162
PM7_Dipole_Debye	3.04335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.414
PM7_LUMO_Energy_ev	0.117
PM7_COSMO_Area_square_ang	280.98
PM7_COSMO_Volue_cubic_ang	322.77
PM7_Electron_Affinity_ev	-0.117
PM7_Ionization_Energy_ev	9.414
PM7_Energy_Gap_ev	9.531
PM7_Global_Hardness_ev	4.7655
PM7_Global_Softness_ev	0.20984156961494072
PM7_Chemical_Potential_ev	-4.6485
PM7_Electronigativity_ev	4.6485
PM7_Back_Donation_Energy_ev	-1.191375
PM7_Electrophilicity_ev	2.2671862606232294
OPENEYE_Name	diphenyl-[(2~{R})-pyrrolidin-2-yl]methanol
SMILES	c1ccc(cc1)C(c2ccccc2)(C3CCCN3)O
Canonical_SMILES	OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1
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
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/t16-/m1/s1
AuxInfo	1/0/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)/rA:38cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/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;/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;.5,2.0426,0;1.325,3.4673,0;
Duplicates	ChEBI190942_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190942_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190942_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190942_p0.sdf