CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00985_m2_p7 (1156)

Formula C₁₇H₂₂NO

MW 256.37

InChIKey ZZVUWRFHKOJYTH-AXHCDRICNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 1.9371

PSA 13.67

MR 80.3617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.29759

PM7_Total_Energy_ev -2858.97658

PM7_Electronic_Energy_ev -20960.20299

PM7_Dipole_Debye 19.09586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.611

PM7_LUMO_Energy_ev -4.198

PM7_COSMO_Area_square_ang 317.5

PM7_COSMO_Volue_cubic_ang 352.7

PM7_Electron_Affinity_ev 4.198

PM7_Ionization_Energy_ev 11.611

PM7_Energy_Gap_ev 7.413

PM7_Global_Hardness_ev 3.7065

PM7_Global_Softness_ev 0.26979630379063807

PM7_Chemical_Potential_ev -7.9045

PM7_Electronigativity_ev 7.9045

PM7_Back_Donation_Energy_ev -0.926625

PM7_Electrophilicity_ev 8.428587650074194

OPENEYE_Name 2-benzhydryloxyethyl(dimethyl)ammonium

SMILES c1ccc(cc1)C(c2ccccc2)OCC[NH+](C)C

Canonical_SMILES C[NH+](CCOC(c1ccccc1)c1ccccc1)C

InChI 1/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3/p+1/fC17H22NO/h18H/q+1

InChI_3D 1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,7,8,9,10,15,16,11,12,17,18,19/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s11s12;s13s14s15;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;0,6.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,5.5233,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5181,0;-.8675,4.5181,0;0,2.0104,0;0,4.0104,0;-4,4.0104,0;-5,3.0104,0;-3,3.0104,0;-2,3.0104,0;0,3.0104,0;-4,3.0104,0;-1,3.0104,0;0,-.5,0;0,6.5208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,5.7739,0;-1.3002,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,4.2694,0;-1.3012,4.2694,0;-3.5,4.0104,0;-4.5,4.0104,0;-4,4.5104,0;-5,3.5104,0;-5,2.5104,0;-5.5,3.0104,0;-3,3.5104,0;-3,2.5104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;-4,2.5104,0;

Duplicates DB00985_m2_p7;DB01075_p7;DB13636_m2_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00985_m2_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00985_m2_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00985_m2_p7.sdf

Formula	C₁₇H₂₂NO
MW	256.37
InChIKey	ZZVUWRFHKOJYTH-AXHCDRICNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	1.9371
PSA	13.67
MR	80.3617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.29759
PM7_Total_Energy_ev	-2858.97658
PM7_Electronic_Energy_ev	-20960.20299
PM7_Dipole_Debye	19.09586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.611
PM7_LUMO_Energy_ev	-4.198
PM7_COSMO_Area_square_ang	317.5
PM7_COSMO_Volue_cubic_ang	352.7
PM7_Electron_Affinity_ev	4.198
PM7_Ionization_Energy_ev	11.611
PM7_Energy_Gap_ev	7.413
PM7_Global_Hardness_ev	3.7065
PM7_Global_Softness_ev	0.26979630379063807
PM7_Chemical_Potential_ev	-7.9045
PM7_Electronigativity_ev	7.9045
PM7_Back_Donation_Energy_ev	-0.926625
PM7_Electrophilicity_ev	8.428587650074194
OPENEYE_Name	2-benzhydryloxyethyl(dimethyl)ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)OCC[NH+](C)C
Canonical_SMILES	C[NH+](CCOC(c1ccccc1)c1ccccc1)C
InChI	1/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3/p+1/fC17H22NO/h18H/q+1
InChI_3D	1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,7,8,9,10,15,16,11,12,17,18,19/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s11s12;s13s14s15;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;0,6.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,5.5233,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5181,0;-.8675,4.5181,0;0,2.0104,0;0,4.0104,0;-4,4.0104,0;-5,3.0104,0;-3,3.0104,0;-2,3.0104,0;0,3.0104,0;-4,3.0104,0;-1,3.0104,0;0,-.5,0;0,6.5208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,5.7739,0;-1.3002,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,4.2694,0;-1.3012,4.2694,0;-3.5,4.0104,0;-4.5,4.0104,0;-4,4.5104,0;-5,3.5104,0;-5,2.5104,0;-5.5,3.0104,0;-3,3.5104,0;-3,2.5104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;-4,2.5104,0;
Duplicates	DB00985_m2_p7;DB01075_p7;DB13636_m2_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00985_m2_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00985_m2_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00985_m2_p7.sdf