CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04917_s0_p0 (5265)

Formula C₁₆H₂₂ClN₃O₂

MW 323.82

InChIKey YFUAYKVMQVBSNG-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 3.0549

PSA 67.59

MR 91.5766

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.54768

PM7_Total_Energy_ev -3675.97007

PM7_Electronic_Energy_ev -28645.91336

PM7_Dipole_Debye 6.44585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.7

PM7_LUMO_Energy_ev -0.395

PM7_COSMO_Area_square_ang 325.91

PM7_COSMO_Volue_cubic_ang 383.16

PM7_Electron_Affinity_ev 0.395

PM7_Ionization_Energy_ev 8.7

PM7_Energy_Gap_ev 8.305

PM7_Global_Hardness_ev 4.1525

PM7_Global_Softness_ev 0.2408187838651415

PM7_Chemical_Potential_ev -4.5475

PM7_Electronigativity_ev 4.5475

PM7_Back_Donation_Energy_ev -1.038125

PM7_Electrophilicity_ev 2.4900368753762794

OPENEYE_Name 4-amino-~{N}-[(1~{S},4~{R},5~{R})-1-azabicyclo[3.3.1]nonan-4-yl]-3-chloro-2-methoxy-benzamide

SMILES c1cc(c(c(c1C(=O)NC2CCN3CCCC2C3)OC)Cl)N

Canonical_SMILES COc1c(ccc(c1Cl)N)C(=O)N[C@@H]1CCN2C[C@H]1CCC2

InChI 1/C16H22ClN3O2/c1-22-15-11(4-5-12(18)14(15)17)16(21)19-13-6-8-20-7-2-3-10(13)9-20/h4-5,10,13H,2-3,6-9,18H2,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C16H22ClN3O2/c1-22-15-11(4-5-12(18)14(15)17)16(21)19-13-6-8-20-7-2-3-10(13)9-20/h4-5,10,13H,2-3,6-9,18H2,1H3,(H,19,21)/t10-,13-/m1/s1

AuxInfo 1/1/N:16,8,9,1,2,10,11,12,13,14,3,4,15,6,5,7,22,18,19,17,20,21/F:m/rA:44cCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;;s8;;s8;s10;;s9s13;s10s14;;s11s12s13;s4;s7s15;d7;s5s16;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s18;s18;s19;/rC:-6.012,1.3266,0;-7.0061,1.4352,0;-5.4162,2.1298,0;-7.4086,2.3563,0;-5.8187,3.0509,0;-6.8169,3.1689,0;-4.4226,2.0169,0;;-.4065,.9296,0;-2.6548,-.0422,0;-.3714,-.9285,0;-2.2483,-.9718,0;-.9657,-.0215,0;-1.3533,1.3042,0;-2.2848,.9024,0;-5.6206,4.7716,0;-1.2989,-1.3396,0;-9.1482,2.5462,0;-4.0236,1.1,0;-3.8281,2.821,0;-5.2229,3.8541,0;-7.2172,4.0852,0;-5.8118,.8684,0;-7.3022,1.0323,0;.3914,.3111,0;.4011,-.2985,0;-.3497,1.4264,0;.0879,1.0039,0;-3.0455,-.3542,0;-3.0573,.2544,0;.1253,-.9857,0;-.296,-1.4228,0;-2.3027,-1.4688,0;-2.7426,-1.0473,0;-.5619,.2734,0;-.5513,-.3013,0;-1.3609,1.8041,0;-2.3581,1.397,0;-6.0793,4.5728,0;-5.1618,4.9704,0;-5.8194,5.2304,0;-9.4437,2.1429,0;-9.3498,3.0038,0;-4.3209,.698,0;

Duplicates DB04917_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04917_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04917_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04917_s0_p0.sdf

Formula	C₁₆H₂₂ClN₃O₂
MW	323.82
InChIKey	YFUAYKVMQVBSNG-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	3.0549
PSA	67.59
MR	91.5766
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.54768
PM7_Total_Energy_ev	-3675.97007
PM7_Electronic_Energy_ev	-28645.91336
PM7_Dipole_Debye	6.44585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.7
PM7_LUMO_Energy_ev	-0.395
PM7_COSMO_Area_square_ang	325.91
PM7_COSMO_Volue_cubic_ang	383.16
PM7_Electron_Affinity_ev	0.395
PM7_Ionization_Energy_ev	8.7
PM7_Energy_Gap_ev	8.305
PM7_Global_Hardness_ev	4.1525
PM7_Global_Softness_ev	0.2408187838651415
PM7_Chemical_Potential_ev	-4.5475
PM7_Electronigativity_ev	4.5475
PM7_Back_Donation_Energy_ev	-1.038125
PM7_Electrophilicity_ev	2.4900368753762794
OPENEYE_Name	4-amino-~{N}-[(1~{S},4~{R},5~{R})-1-azabicyclo[3.3.1]nonan-4-yl]-3-chloro-2-methoxy-benzamide
SMILES	c1cc(c(c(c1C(=O)NC2CCN3CCCC2C3)OC)Cl)N
Canonical_SMILES	COc1c(ccc(c1Cl)N)C(=O)N[C@@H]1CCN2C[C@H]1CCC2
InChI	1/C16H22ClN3O2/c1-22-15-11(4-5-12(18)14(15)17)16(21)19-13-6-8-20-7-2-3-10(13)9-20/h4-5,10,13H,2-3,6-9,18H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C16H22ClN3O2/c1-22-15-11(4-5-12(18)14(15)17)16(21)19-13-6-8-20-7-2-3-10(13)9-20/h4-5,10,13H,2-3,6-9,18H2,1H3,(H,19,21)/t10-,13-/m1/s1
AuxInfo	1/1/N:16,8,9,1,2,10,11,12,13,14,3,4,15,6,5,7,22,18,19,17,20,21/F:m/rA:44cCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;;s8;;s8;s10;;s9s13;s10s14;;s11s12s13;s4;s7s15;d7;s5s16;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s18;s18;s19;/rC:-6.012,1.3266,0;-7.0061,1.4352,0;-5.4162,2.1298,0;-7.4086,2.3563,0;-5.8187,3.0509,0;-6.8169,3.1689,0;-4.4226,2.0169,0;;-.4065,.9296,0;-2.6548,-.0422,0;-.3714,-.9285,0;-2.2483,-.9718,0;-.9657,-.0215,0;-1.3533,1.3042,0;-2.2848,.9024,0;-5.6206,4.7716,0;-1.2989,-1.3396,0;-9.1482,2.5462,0;-4.0236,1.1,0;-3.8281,2.821,0;-5.2229,3.8541,0;-7.2172,4.0852,0;-5.8118,.8684,0;-7.3022,1.0323,0;.3914,.3111,0;.4011,-.2985,0;-.3497,1.4264,0;.0879,1.0039,0;-3.0455,-.3542,0;-3.0573,.2544,0;.1253,-.9857,0;-.296,-1.4228,0;-2.3027,-1.4688,0;-2.7426,-1.0473,0;-.5619,.2734,0;-.5513,-.3013,0;-1.3609,1.8041,0;-2.3581,1.397,0;-6.0793,4.5728,0;-5.1618,4.9704,0;-5.8194,5.2304,0;-9.4437,2.1429,0;-9.3498,3.0038,0;-4.3209,.698,0;
Duplicates	DB04917_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04917_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04917_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04917_s0_p0.sdf