CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07569 (7031)

Formula C₁₈H₂₇N₃O₂S

MW 349.49

InChIKey OCZKGSPGDOPDAI-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 3.5482

PSA 96.39

MR 99.9054

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.80615

PM7_Total_Energy_ev -3902.68723

PM7_Electronic_Energy_ev -31541.45716

PM7_Dipole_Debye 2.89096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 380.76

PM7_COSMO_Volue_cubic_ang 445.96

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -4.569

PM7_Electronigativity_ev 4.569

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 2.604261601796407

OPENEYE_Name 4-methyl-~{N}-[(1~{S})-3-methylsulfanyl-1-(4-pyridylcarbamoyl)propyl]cyclohexanecarboxamide

SMILES c1cnccc1NC(=O)C(CCSC)NC(=O)C2CCC(CC2)C

Canonical_SMILES CSCC[C@@H](C(=O)Nc1ccncc1)NC(=O)[C@@H]1CC[C@@H](CC1)C

InChI 1/C18H27N3O2S/c1-13-3-5-14(6-4-13)17(22)21-16(9-12-24-2)18(23)20-15-7-10-19-11-8-15/h7-8,10-11,13-14,16H,3-6,9,12H2,1-2H3,(H,21,22)(H,19,20,23)/f/h20-21H

InChI_3D 1S/C18H27N3O2S/c1-13-3-5-14(6-4-13)17(22)21-16(9-12-24-2)18(23)20-15-7-10-19-11-8-15/h7-8,10-11,13-14,16H,3-6,9,12H2,1-2H3,(H,21,22)(H,19,20,23)/t13-,14+,16-/m0/s1

AuxInfo 1/1/N:14,15,10,11,8,9,1,2,16,3,4,17,13,12,5,18,6,7,19,20,21,22,23,24/E:(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;;s8;s9;s6s8s9;s10s11;s13;;;s16;s7s16;s3d4;s5s7;s6s18;d6;d7;s15s17;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.366,-3.366,0;.866,-1.5,0;5.0544,-3.0204,0;3.9405,-4.3505,0;5.8251,-3.6657,0;4.7111,-4.9959,0;4.116,-3.366,0;5.6573,-4.6568,0;7.4073,-4.6517,0;-3.134,-2.5,0;-.134,-2.5,0;-1.134,-2.5,0;.866,-2.5,0;0,2.0104,0;0,-1,0;1.866,-2.5,0;1.866,-4.2321,0;1.7321,-1,0;-2.134,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.8032,-2.5881,0;5.4368,-2.6982,0;3.6905,-4.7835,0;3.4708,-4.1791,0;6.0738,-3.232,0;6.2957,-3.8344,0;4.9598,-5.4297,0;4.3278,-5.3169,0;4.0282,-2.8738,0;5.7437,-5.1493,0;7.4059,-4.1517,0;7.4088,-5.1517,0;7.9073,-4.6502,0;-3.134,-3,0;-3.134,-2,0;-3.634,-2.5,0;-.134,-3,0;-.134,-2,0;-1.134,-3,0;-1.134,-2,0;.866,-3,0;-.433,-1.25,0;2.116,-2.067,0;

Duplicates DB07569

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07569.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07569.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07569.sdf

Formula	C₁₈H₂₇N₃O₂S
MW	349.49
InChIKey	OCZKGSPGDOPDAI-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	3.5482
PSA	96.39
MR	99.9054
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.80615
PM7_Total_Energy_ev	-3902.68723
PM7_Electronic_Energy_ev	-31541.45716
PM7_Dipole_Debye	2.89096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	380.76
PM7_COSMO_Volue_cubic_ang	445.96
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-4.569
PM7_Electronigativity_ev	4.569
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	2.604261601796407
OPENEYE_Name	4-methyl-~{N}-[(1~{S})-3-methylsulfanyl-1-(4-pyridylcarbamoyl)propyl]cyclohexanecarboxamide
SMILES	c1cnccc1NC(=O)C(CCSC)NC(=O)C2CCC(CC2)C
Canonical_SMILES	CSCC[C@@H](C(=O)Nc1ccncc1)NC(=O)[C@@H]1CC[C@@H](CC1)C
InChI	1/C18H27N3O2S/c1-13-3-5-14(6-4-13)17(22)21-16(9-12-24-2)18(23)20-15-7-10-19-11-8-15/h7-8,10-11,13-14,16H,3-6,9,12H2,1-2H3,(H,21,22)(H,19,20,23)/f/h20-21H
InChI_3D	1S/C18H27N3O2S/c1-13-3-5-14(6-4-13)17(22)21-16(9-12-24-2)18(23)20-15-7-10-19-11-8-15/h7-8,10-11,13-14,16H,3-6,9,12H2,1-2H3,(H,21,22)(H,19,20,23)/t13-,14+,16-/m0/s1
AuxInfo	1/1/N:14,15,10,11,8,9,1,2,16,3,4,17,13,12,5,18,6,7,19,20,21,22,23,24/E:(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;;s8;s9;s6s8s9;s10s11;s13;;;s16;s7s16;s3d4;s5s7;s6s18;d6;d7;s15s17;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.366,-3.366,0;.866,-1.5,0;5.0544,-3.0204,0;3.9405,-4.3505,0;5.8251,-3.6657,0;4.7111,-4.9959,0;4.116,-3.366,0;5.6573,-4.6568,0;7.4073,-4.6517,0;-3.134,-2.5,0;-.134,-2.5,0;-1.134,-2.5,0;.866,-2.5,0;0,2.0104,0;0,-1,0;1.866,-2.5,0;1.866,-4.2321,0;1.7321,-1,0;-2.134,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.8032,-2.5881,0;5.4368,-2.6982,0;3.6905,-4.7835,0;3.4708,-4.1791,0;6.0738,-3.232,0;6.2957,-3.8344,0;4.9598,-5.4297,0;4.3278,-5.3169,0;4.0282,-2.8738,0;5.7437,-5.1493,0;7.4059,-4.1517,0;7.4088,-5.1517,0;7.9073,-4.6502,0;-3.134,-3,0;-3.134,-2,0;-3.634,-2.5,0;-.134,-3,0;-.134,-2,0;-1.134,-3,0;-1.134,-2,0;.866,-3,0;-.433,-1.25,0;2.116,-2.067,0;
Duplicates	DB07569
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07569.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07569.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07569.sdf