CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00985_m2_p0 (1155)

Formula C₁₇H₂₁NO

MW 255.36

InChIKey ZZVUWRFHKOJYTH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 3.3542

PSA 12.47

MR 79.104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.32237

PM7_Total_Energy_ev -2851.9415

PM7_Electronic_Energy_ev -20610.13408

PM7_Dipole_Debye 1.5783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev 0.081

PM7_COSMO_Area_square_ang 313.48

PM7_COSMO_Volue_cubic_ang 345.16

PM7_Electron_Affinity_ev -0.081

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 8.906

PM7_Global_Hardness_ev 4.453

PM7_Global_Softness_ev 0.22456770716370986

PM7_Chemical_Potential_ev -4.372

PM7_Electronigativity_ev 4.372

PM7_Back_Donation_Energy_ev -1.11325

PM7_Electrophilicity_ev 2.1462366943633504

OPENEYE_Name 2-benzhydryloxy-~{N},~{N}-dimethyl-ethanamine

SMILES c1ccc(cc1)C(c2ccccc2)OCCN(C)C

Canonical_SMILES CN(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

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

AuxInfo 1/0/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)/rA:40nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.5,2.1444,0;-4.5,3.8764,0;-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;-4.067,1.8944,0;-4.933,2.3944,0;-4.75,1.7114,0;-4.933,3.6264,0;-4.067,4.1264,0;-4.75,4.3094,0;-3,2.5104,0;-3,3.5104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;

Duplicates DB00985_m2_p0;DB01075_p0;DB13636_m2_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00985_m2_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00985_m2_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00985_m2_p0.sdf

Formula	C₁₇H₂₁NO
MW	255.36
InChIKey	ZZVUWRFHKOJYTH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	3.3542
PSA	12.47
MR	79.104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.32237
PM7_Total_Energy_ev	-2851.9415
PM7_Electronic_Energy_ev	-20610.13408
PM7_Dipole_Debye	1.5783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	0.081
PM7_COSMO_Area_square_ang	313.48
PM7_COSMO_Volue_cubic_ang	345.16
PM7_Electron_Affinity_ev	-0.081
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	8.906
PM7_Global_Hardness_ev	4.453
PM7_Global_Softness_ev	0.22456770716370986
PM7_Chemical_Potential_ev	-4.372
PM7_Electronigativity_ev	4.372
PM7_Back_Donation_Energy_ev	-1.11325
PM7_Electrophilicity_ev	2.1462366943633504
OPENEYE_Name	2-benzhydryloxy-~{N},~{N}-dimethyl-ethanamine
SMILES	c1ccc(cc1)C(c2ccccc2)OCCN(C)C
Canonical_SMILES	CN(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
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
AuxInfo	1/0/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)/rA:40nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.5,2.1444,0;-4.5,3.8764,0;-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;-4.067,1.8944,0;-4.933,2.3944,0;-4.75,1.7114,0;-4.933,3.6264,0;-4.067,4.1264,0;-4.75,4.3094,0;-3,2.5104,0;-3,3.5104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;
Duplicates	DB00985_m2_p0;DB01075_p0;DB13636_m2_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00985_m2_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00985_m2_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00985_m2_p0.sdf