CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09075_p7 (8724)

Formula C₂₄H₃₁ClN₇O₄S

MW 549.07

InChIKey HGVDHZBSSITLCT-UWKMOJMYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.31

logP 2.2965

PSA 166.07

MR 144.201

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.52238

PM7_Total_Energy_ev -6288.61994

PM7_Electronic_Energy_ev -59635.70371

PM7_Dipole_Debye 34.66303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.875

PM7_LUMO_Energy_ev -4.639

PM7_COSMO_Area_square_ang 530.24

PM7_COSMO_Volue_cubic_ang 624.37

PM7_Electron_Affinity_ev 4.639

PM7_Ionization_Energy_ev 10.875

PM7_Energy_Gap_ev 6.236

PM7_Global_Hardness_ev 3.118

PM7_Global_Softness_ev 0.3207184092366902

PM7_Chemical_Potential_ev -7.757

PM7_Electronigativity_ev 7.757

PM7_Back_Donation_Energy_ev -0.7795

PM7_Electrophilicity_ev 9.64898155869147

OPENEYE_Name ~{N}-(5-chloro-2-pyridyl)-~{N}'-[(1~{S},2~{R},4~{S})-4-(dimethylcarbamoyl)-2-[[(5~{R})-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-5-ium-2-carbonyl]amino]cyclohexyl]oxamide

SMILES c1cc(ncc1Cl)NC(=O)C(=O)NC2CCC(CC2NC(=O)c3nc4c(s3)C[NH+](CC4)C)C(=O)N(C)C

Canonical_SMILES Clc1ccc(nc1)NC(=O)C(=O)N[C@H]1CC[C@@H](C[C@H]1NC(=O)c1sc2c(n1)CC[N@H+](C2)C)C(=O)N(C)C

InChI 1/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/p+1/fC24H31ClN7O4S/h27-28,30,32H/q+1

InChI_3D 1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/p+1/t13-,15-,17+/m0/s1

AuxInfo 1/1/N:23,24,22,15,1,16,2,13,18,17,3,14,19,4,20,5,21,6,7,11,10,9,8,12,37,25,30,29,26,28,31,27,34,33,32,35,36/E:(1,2)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;;s8;;s10;;s5;s6;;s15;;s13;s12s15s17;s16;s17s20;;;;s3d7;s5d8;s14s18s22;s7s10;s9s21;s11s20;s12s23s24;d9;d10;d11;d12;s6s8;s4;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s28;s29;s30;s27;/rC:11.7366,-3.6271,0;10.968,-2.9874,0;10.6305,-4.9639,0;11.5727,-4.6136,0;1.736,-.0012,0;1.736,1.0058,0;10.0258,-3.3377,0;3.2858,.5023,0;4.2858,.5024,0;9.4269,-1.7125,0;8.6583,-1.0728,0;5.792,4.1302,0;.868,-.4978,0;.868,1.5138,0;8.0732,2.6639,0;8.2517,1.6799,0;6.365,2.3591,0;;7.1338,3.0067,0;7.483,1.0322,0;6.5357,1.3685,0;-.605,2.6479,0;6.9039,5.4582,0;5.1979,5.7572,0;9.8523,-4.3278,0;2.6938,-.3125,0;0,1.0058,0;9.2572,-2.698,0;4.7857,1.3684,0;8.828,-.0873,0;5.9646,5.1152,0;4.7859,-.3636,0;10.3652,-1.3667,0;7.72,-1.4185,0;4.8527,3.7872,0;2.6938,1.3169,0;12.3441,-5.2499,0;12.2053,-3.4528,0;11.0521,-2.4945,0;10.5486,-5.4572,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;8.1595,3.1564,0;8.5732,2.6654,0;8.7209,1.8528,0;8.503,1.2477,0;5.8949,2.1889,0;6.115,2.7921,0;-.1701,-.4702,0;-.4925,.0863,0;7.3837,3.4398,0;7.2356,.5977,0;6.4509,.8758,0;-1.0742,2.475,0;-.1358,2.8208,0;-.7779,3.1171,0;7.0754,4.9885,0;6.7324,5.9279,0;7.3736,5.6297,0;5.5189,6.1405,0;4.8769,5.3738,0;4.8145,6.0782,0;8.788,-2.8709,0;4.5357,1.8014,0;9.2972,.0856,0;-.4922,.918,0;

Duplicates DB09075_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09075_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09075_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09075_p7.sdf

Formula	C₂₄H₃₁ClN₇O₄S
MW	549.07
InChIKey	HGVDHZBSSITLCT-UWKMOJMYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.31
logP	2.2965
PSA	166.07
MR	144.201
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.52238
PM7_Total_Energy_ev	-6288.61994
PM7_Electronic_Energy_ev	-59635.70371
PM7_Dipole_Debye	34.66303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.875
PM7_LUMO_Energy_ev	-4.639
PM7_COSMO_Area_square_ang	530.24
PM7_COSMO_Volue_cubic_ang	624.37
PM7_Electron_Affinity_ev	4.639
PM7_Ionization_Energy_ev	10.875
PM7_Energy_Gap_ev	6.236
PM7_Global_Hardness_ev	3.118
PM7_Global_Softness_ev	0.3207184092366902
PM7_Chemical_Potential_ev	-7.757
PM7_Electronigativity_ev	7.757
PM7_Back_Donation_Energy_ev	-0.7795
PM7_Electrophilicity_ev	9.64898155869147
OPENEYE_Name	~{N}-(5-chloro-2-pyridyl)-~{N}'-[(1~{S},2~{R},4~{S})-4-(dimethylcarbamoyl)-2-[[(5~{R})-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-5-ium-2-carbonyl]amino]cyclohexyl]oxamide
SMILES	c1cc(ncc1Cl)NC(=O)C(=O)NC2CCC(CC2NC(=O)c3nc4c(s3)C[NH+](CC4)C)C(=O)N(C)C
Canonical_SMILES	Clc1ccc(nc1)NC(=O)C(=O)N[C@H]1CC[C@@H](C[C@H]1NC(=O)c1sc2c(n1)CC[N@H+](C2)C)C(=O)N(C)C
InChI	1/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/p+1/fC24H31ClN7O4S/h27-28,30,32H/q+1
InChI_3D	1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/p+1/t13-,15-,17+/m0/s1
AuxInfo	1/1/N:23,24,22,15,1,16,2,13,18,17,3,14,19,4,20,5,21,6,7,11,10,9,8,12,37,25,30,29,26,28,31,27,34,33,32,35,36/E:(1,2)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;;s8;;s10;;s5;s6;;s15;;s13;s12s15s17;s16;s17s20;;;;s3d7;s5d8;s14s18s22;s7s10;s9s21;s11s20;s12s23s24;d9;d10;d11;d12;s6s8;s4;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s28;s29;s30;s27;/rC:11.7366,-3.6271,0;10.968,-2.9874,0;10.6305,-4.9639,0;11.5727,-4.6136,0;1.736,-.0012,0;1.736,1.0058,0;10.0258,-3.3377,0;3.2858,.5023,0;4.2858,.5024,0;9.4269,-1.7125,0;8.6583,-1.0728,0;5.792,4.1302,0;.868,-.4978,0;.868,1.5138,0;8.0732,2.6639,0;8.2517,1.6799,0;6.365,2.3591,0;;7.1338,3.0067,0;7.483,1.0322,0;6.5357,1.3685,0;-.605,2.6479,0;6.9039,5.4582,0;5.1979,5.7572,0;9.8523,-4.3278,0;2.6938,-.3125,0;0,1.0058,0;9.2572,-2.698,0;4.7857,1.3684,0;8.828,-.0873,0;5.9646,5.1152,0;4.7859,-.3636,0;10.3652,-1.3667,0;7.72,-1.4185,0;4.8527,3.7872,0;2.6938,1.3169,0;12.3441,-5.2499,0;12.2053,-3.4528,0;11.0521,-2.4945,0;10.5486,-5.4572,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;8.1595,3.1564,0;8.5732,2.6654,0;8.7209,1.8528,0;8.503,1.2477,0;5.8949,2.1889,0;6.115,2.7921,0;-.1701,-.4702,0;-.4925,.0863,0;7.3837,3.4398,0;7.2356,.5977,0;6.4509,.8758,0;-1.0742,2.475,0;-.1358,2.8208,0;-.7779,3.1171,0;7.0754,4.9885,0;6.7324,5.9279,0;7.3736,5.6297,0;5.5189,6.1405,0;4.8769,5.3738,0;4.8145,6.0782,0;8.788,-2.8709,0;4.5357,1.8014,0;9.2972,.0856,0;-.4922,.918,0;
Duplicates	DB09075_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09075_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09075_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09075_p7.sdf