CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13309_s0_p0 (11039)

Formula C₂₁H₂₇NO

MW 309.45

InChIKey JTUQXGZRVLWBCR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 4.4685

PSA 12.47

MR 100.733

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.57864

PM7_Total_Energy_ev -3424.87145

PM7_Electronic_Energy_ev -29288.29741

PM7_Dipole_Debye 1.95382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev 0.13

PM7_COSMO_Area_square_ang 340.14

PM7_COSMO_Volue_cubic_ang 418.73

PM7_Electron_Affinity_ev -0.13

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 8.681

PM7_Global_Hardness_ev 4.3405

PM7_Global_Softness_ev 0.23038820412394886

PM7_Chemical_Potential_ev -4.2105

PM7_Electronigativity_ev 4.2105

PM7_Back_Donation_Energy_ev -1.085125

PM7_Electrophilicity_ev 2.0421967803248475

OPENEYE_Name 1-[(1~{S})-2-(2-benzylphenoxy)-1-methyl-ethyl]piperidine

SMILES c1ccc(cc1)Cc2ccccc2OCC(C)N3CCCCC3

Canonical_SMILES C[C@H](N1CCCCC1)COc1ccccc1Cc1ccccc1

InChI 1/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3

InChI_3D 1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3/t18-/m0/s1

AuxInfo 1/0/N:18,1,13,2,3,4,5,14,15,6,7,8,9,16,17,19,20,21,10,11,12,22,23/E:(4,5)(8,9)(10,11)(14,15)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s13;s13;s14;s15;;s10s11;;s18s20;s16s17s21;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:-2.5952,9.281,0;-1.7291,9.7809,0;-2.6011,8.281,0;2.6071,7.2656,0;2.61,6.2656,0;-.8601,9.2758,0;-1.732,7.7758,0;1.7425,7.7681,0;1.7395,5.763,0;-.8571,8.2706,0;.872,7.2655,0;.866,6.2604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1,3.7604,0;.0074,7.7681,0;0,4.7604,0;0,3.7604,0;0,2.0104,0;0,5.7604,0;-3.0275,9.5322,0;-1.7284,10.2809,0;-3.0352,8.0329,0;3.0401,7.5156,0;3.0434,6.0162,0;-.4271,9.5258,0;-1.735,7.2758,0;1.7432,8.2681,0;1.7409,5.263,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;.2587,8.2004,0;-.2439,7.3358,0;-.5,4.7604,0;.5,4.7604,0;.5,3.7604,0;

Duplicates DB13309_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13309_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13309_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13309_s0_p0.sdf

Formula	C₂₁H₂₇NO
MW	309.45
InChIKey	JTUQXGZRVLWBCR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	4.4685
PSA	12.47
MR	100.733
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.57864
PM7_Total_Energy_ev	-3424.87145
PM7_Electronic_Energy_ev	-29288.29741
PM7_Dipole_Debye	1.95382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	0.13
PM7_COSMO_Area_square_ang	340.14
PM7_COSMO_Volue_cubic_ang	418.73
PM7_Electron_Affinity_ev	-0.13
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	8.681
PM7_Global_Hardness_ev	4.3405
PM7_Global_Softness_ev	0.23038820412394886
PM7_Chemical_Potential_ev	-4.2105
PM7_Electronigativity_ev	4.2105
PM7_Back_Donation_Energy_ev	-1.085125
PM7_Electrophilicity_ev	2.0421967803248475
OPENEYE_Name	1-[(1~{S})-2-(2-benzylphenoxy)-1-methyl-ethyl]piperidine
SMILES	c1ccc(cc1)Cc2ccccc2OCC(C)N3CCCCC3
Canonical_SMILES	C[C@H](N1CCCCC1)COc1ccccc1Cc1ccccc1
InChI	1/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3
InChI_3D	1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3/t18-/m0/s1
AuxInfo	1/0/N:18,1,13,2,3,4,5,14,15,6,7,8,9,16,17,19,20,21,10,11,12,22,23/E:(4,5)(8,9)(10,11)(14,15)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s13;s13;s14;s15;;s10s11;;s18s20;s16s17s21;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:-2.5952,9.281,0;-1.7291,9.7809,0;-2.6011,8.281,0;2.6071,7.2656,0;2.61,6.2656,0;-.8601,9.2758,0;-1.732,7.7758,0;1.7425,7.7681,0;1.7395,5.763,0;-.8571,8.2706,0;.872,7.2655,0;.866,6.2604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1,3.7604,0;.0074,7.7681,0;0,4.7604,0;0,3.7604,0;0,2.0104,0;0,5.7604,0;-3.0275,9.5322,0;-1.7284,10.2809,0;-3.0352,8.0329,0;3.0401,7.5156,0;3.0434,6.0162,0;-.4271,9.5258,0;-1.735,7.2758,0;1.7432,8.2681,0;1.7409,5.263,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;.2587,8.2004,0;-.2439,7.3358,0;-.5,4.7604,0;.5,4.7604,0;.5,3.7604,0;
Duplicates	DB13309_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13309_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13309_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13309_s0_p0.sdf