CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13792 (11585)

Formula C₁₄H₂₀ClN₃O₃S

MW 345.84

InChIKey LBXHRAWDUMTPSE-QDYITYEQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 4.005

PSA 100.88

MR 88.9816

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.97228

PM7_Total_Energy_ev -3877.33227

PM7_Electronic_Energy_ev -28783.64715

PM7_Dipole_Debye 1.41676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -1.113

PM7_COSMO_Area_square_ang 337.96

PM7_COSMO_Volue_cubic_ang 392.17

PM7_Electron_Affinity_ev 1.113

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 8.075

PM7_Global_Hardness_ev 4.0375

PM7_Global_Softness_ev 0.2476780185758514

PM7_Chemical_Potential_ev -5.1505

PM7_Electronigativity_ev 5.1505

PM7_Back_Donation_Energy_ev -1.009375

PM7_Electrophilicity_ev 3.2851579256965944

OPENEYE_Name 4-chloro-~{N}-[(2~{R},6~{S})-2,6-dimethyl-1-piperidyl]-3-sulfamoyl-benzamide

SMILES c1cc(c(cc1C(=O)NN2C(CCCC2C)C)S(=O)(=O)N)Cl

Canonical_SMILES C[C@@H]1CCC[C@@H](N1NC(=O)c1ccc(c(c1)S(=O)(=O)N)Cl)C

InChI 1/C14H20ClN3O3S/c1-9-4-3-5-10(2)18(9)17-14(19)11-6-7-12(15)13(8-11)22(16,20)21/h6-10H,3-5H2,1-2H3,(H,17,19)(H2,16,20,21)/f/h17H,16H2

InChI_3D 1S/C14H20ClN3O3S/c1-9-4-3-5-10(2)18(9)17-14(19)11-6-7-12(15)13(8-11)22(16,20)21/h6-10H,3-5H2,1-2H3,(H,17,19)(H2,16,20,21)/t9-,10+

AuxInfo 1/1/N:13,14,8,9,10,1,2,3,11,12,4,6,5,7,22,16,17,15,18,19,20,21/E:(1,2)(4,5)(9,10)(20,21)/F:m/E:m/CRV:22.6/rA:42cCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;s8;s8;s9;s10;s11;s12;s11s12;;s7s15;d7;;;s5s16d19d20;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s17;/rC:.0015,5.7579,0;.0015,6.7631,0;-1.7335,5.7579,0;-.866,5.2604,0;-1.7335,6.7631,0;-.866,7.2708,0;-.866,4.2604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;1.4725,3.1448,0;0,2.0104,0;-3.4685,7.758,0;0,3.7604,0;-1.7321,3.7604,0;-2.1036,8.128,0;-3.0985,6.393,0;-2.601,7.2605,0;-.866,8.2708,0;.4341,5.5073,0;.4352,7.0118,0;-2.1662,5.5073,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-3.47,8.258,0;-3.9008,7.5067,0;.433,4.0104,0;

Duplicates DB13792

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13792.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13792.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13792.sdf

Formula	C₁₄H₂₀ClN₃O₃S
MW	345.84
InChIKey	LBXHRAWDUMTPSE-QDYITYEQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	4.005
PSA	100.88
MR	88.9816
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.97228
PM7_Total_Energy_ev	-3877.33227
PM7_Electronic_Energy_ev	-28783.64715
PM7_Dipole_Debye	1.41676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-1.113
PM7_COSMO_Area_square_ang	337.96
PM7_COSMO_Volue_cubic_ang	392.17
PM7_Electron_Affinity_ev	1.113
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	8.075
PM7_Global_Hardness_ev	4.0375
PM7_Global_Softness_ev	0.2476780185758514
PM7_Chemical_Potential_ev	-5.1505
PM7_Electronigativity_ev	5.1505
PM7_Back_Donation_Energy_ev	-1.009375
PM7_Electrophilicity_ev	3.2851579256965944
OPENEYE_Name	4-chloro-~{N}-[(2~{R},6~{S})-2,6-dimethyl-1-piperidyl]-3-sulfamoyl-benzamide
SMILES	c1cc(c(cc1C(=O)NN2C(CCCC2C)C)S(=O)(=O)N)Cl
Canonical_SMILES	C[C@@H]1CCC[C@@H](N1NC(=O)c1ccc(c(c1)S(=O)(=O)N)Cl)C
InChI	1/C14H20ClN3O3S/c1-9-4-3-5-10(2)18(9)17-14(19)11-6-7-12(15)13(8-11)22(16,20)21/h6-10H,3-5H2,1-2H3,(H,17,19)(H2,16,20,21)/f/h17H,16H2
InChI_3D	1S/C14H20ClN3O3S/c1-9-4-3-5-10(2)18(9)17-14(19)11-6-7-12(15)13(8-11)22(16,20)21/h6-10H,3-5H2,1-2H3,(H,17,19)(H2,16,20,21)/t9-,10+
AuxInfo	1/1/N:13,14,8,9,10,1,2,3,11,12,4,6,5,7,22,16,17,15,18,19,20,21/E:(1,2)(4,5)(9,10)(20,21)/F:m/E:m/CRV:22.6/rA:42cCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;s8;s8;s9;s10;s11;s12;s11s12;;s7s15;d7;;;s5s16d19d20;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s17;/rC:.0015,5.7579,0;.0015,6.7631,0;-1.7335,5.7579,0;-.866,5.2604,0;-1.7335,6.7631,0;-.866,7.2708,0;-.866,4.2604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;1.4725,3.1448,0;0,2.0104,0;-3.4685,7.758,0;0,3.7604,0;-1.7321,3.7604,0;-2.1036,8.128,0;-3.0985,6.393,0;-2.601,7.2605,0;-.866,8.2708,0;.4341,5.5073,0;.4352,7.0118,0;-2.1662,5.5073,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-3.47,8.258,0;-3.9008,7.5067,0;.433,4.0104,0;
Duplicates	DB13792
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13792.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13792.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13792.sdf