CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13624_s0_p0 (11398)

Formula C₁₁H₁₇NO

MW 179.26

InChIKey OEHAYUOVELTAPG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

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 2.22

logP 2.2365

PSA 21.26

MR 55.1227

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.94576

PM7_Total_Energy_ev -2061.66552

PM7_Electronic_Energy_ev -12783.88572

PM7_Dipole_Debye 2.95697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.766

PM7_LUMO_Energy_ev 0.229

PM7_COSMO_Area_square_ang 227.96

PM7_COSMO_Volue_cubic_ang 248.37

PM7_Electron_Affinity_ev -0.229

PM7_Ionization_Energy_ev 8.766

PM7_Energy_Gap_ev 8.995

PM7_Global_Hardness_ev 4.4975

PM7_Global_Softness_ev 0.22234574763757642

PM7_Chemical_Potential_ev -4.2685

PM7_Electronigativity_ev 4.2685

PM7_Back_Donation_Energy_ev -1.124375

PM7_Electrophilicity_ev 2.025580016675931

OPENEYE_Name (2~{S})-1-(2-methoxyphenyl)-~{N}-methyl-propan-2-amine

SMILES c1ccc(c(c1)CC(C)NC)OC

Canonical_SMILES CN[C@H](Cc1ccccc1OC)C

InChI 1/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3

InChI_3D 1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3/t9-/m0/s1

AuxInfo 1/0/N:7,8,9,1,2,3,4,10,11,5,6,12,13/rA:30cCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;s7s10;s8s11;s6s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.1051,3.3651,0;4.3345,2.4925,0;-.866,3.5104,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.5388,3.6138,0;1.6713,3.1164,0;1.8563,3.7988,0;4.5858,2.9247,0;4.0833,2.0602,0;4.7668,2.2412,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;3.4715,3.495,0;

Duplicates DB13624_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13624_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13624_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13624_s0_p0.sdf

Formula	C₁₁H₁₇NO
MW	179.26
InChIKey	OEHAYUOVELTAPG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
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	2.22
logP	2.2365
PSA	21.26
MR	55.1227
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.94576
PM7_Total_Energy_ev	-2061.66552
PM7_Electronic_Energy_ev	-12783.88572
PM7_Dipole_Debye	2.95697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.766
PM7_LUMO_Energy_ev	0.229
PM7_COSMO_Area_square_ang	227.96
PM7_COSMO_Volue_cubic_ang	248.37
PM7_Electron_Affinity_ev	-0.229
PM7_Ionization_Energy_ev	8.766
PM7_Energy_Gap_ev	8.995
PM7_Global_Hardness_ev	4.4975
PM7_Global_Softness_ev	0.22234574763757642
PM7_Chemical_Potential_ev	-4.2685
PM7_Electronigativity_ev	4.2685
PM7_Back_Donation_Energy_ev	-1.124375
PM7_Electrophilicity_ev	2.025580016675931
OPENEYE_Name	(2~{S})-1-(2-methoxyphenyl)-~{N}-methyl-propan-2-amine
SMILES	c1ccc(c(c1)CC(C)NC)OC
Canonical_SMILES	CN[C@H](Cc1ccccc1OC)C
InChI	1/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3
InChI_3D	1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3/t9-/m0/s1
AuxInfo	1/0/N:7,8,9,1,2,3,4,10,11,5,6,12,13/rA:30cCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;s7s10;s8s11;s6s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.1051,3.3651,0;4.3345,2.4925,0;-.866,3.5104,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.5388,3.6138,0;1.6713,3.1164,0;1.8563,3.7988,0;4.5858,2.9247,0;4.0833,2.0602,0;4.7668,2.2412,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;3.4715,3.495,0;
Duplicates	DB13624_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13624_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13624_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13624_s0_p0.sdf