CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04917_s0_p7 (5266)

Formula C₁₆H₂₃ClN₃O₂

MW 324.83

InChIKey YFUAYKVMQVBSNG-HUPSBEMCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 3.2691

PSA 68.79

MR 92.5393

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.94019

PM7_Total_Energy_ev -3683.1077

PM7_Electronic_Energy_ev -29104.42658

PM7_Dipole_Debye 20.35054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.889

PM7_LUMO_Energy_ev -3.892

PM7_COSMO_Area_square_ang 324.2

PM7_COSMO_Volue_cubic_ang 383.99

PM7_Electron_Affinity_ev 3.892

PM7_Ionization_Energy_ev 10.889

PM7_Energy_Gap_ev 6.997

PM7_Global_Hardness_ev 3.4985

PM7_Global_Softness_ev 0.28583678719451194

PM7_Chemical_Potential_ev -7.3905

PM7_Electronigativity_ev 7.3905

PM7_Back_Donation_Energy_ev -0.874625

PM7_Electrophilicity_ev 7.8061298056309845

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

SMILES c1cc(c(c(c1C(=O)NC2CC[NH+]3CCCC2C3)OC)Cl)N

Canonical_SMILES COc1c(ccc(c1Cl)N)C(=O)N[C@@H]1CC[N@H+]2C[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)/p+1/fC16H23ClN3O2/h19-20H/q+1

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)/p+1/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:45cCCCCCCCCCCCCCCCCN+NNOOClHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;-1.287,-1.8395,0;

Duplicates DB04917_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04917_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04917_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04917_s0_p7.sdf

Formula	C₁₆H₂₃ClN₃O₂
MW	324.83
InChIKey	YFUAYKVMQVBSNG-HUPSBEMCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	3.2691
PSA	68.79
MR	92.5393
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.94019
PM7_Total_Energy_ev	-3683.1077
PM7_Electronic_Energy_ev	-29104.42658
PM7_Dipole_Debye	20.35054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.889
PM7_LUMO_Energy_ev	-3.892
PM7_COSMO_Area_square_ang	324.2
PM7_COSMO_Volue_cubic_ang	383.99
PM7_Electron_Affinity_ev	3.892
PM7_Ionization_Energy_ev	10.889
PM7_Energy_Gap_ev	6.997
PM7_Global_Hardness_ev	3.4985
PM7_Global_Softness_ev	0.28583678719451194
PM7_Chemical_Potential_ev	-7.3905
PM7_Electronigativity_ev	7.3905
PM7_Back_Donation_Energy_ev	-0.874625
PM7_Electrophilicity_ev	7.8061298056309845
OPENEYE_Name	4-amino-~{N}-[(1~{S},4~{R},5~{R})-1-azoniabicyclo[3.3.1]nonan-4-yl]-3-chloro-2-methoxy-benzamide
SMILES	c1cc(c(c(c1C(=O)NC2CC[NH+]3CCCC2C3)OC)Cl)N
Canonical_SMILES	COc1c(ccc(c1Cl)N)C(=O)N[C@@H]1CC[N@H+]2C[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)/p+1/fC16H23ClN3O2/h19-20H/q+1
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)/p+1/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:45cCCCCCCCCCCCCCCCCN+NNOOClHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;-1.287,-1.8395,0;
Duplicates	DB04917_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04917_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04917_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04917_s0_p7.sdf