CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07629_p7 (7112)

Formula C₂₃H₂₇ClN₅O₂S

MW 473.01

InChIKey ARPFWVKYXJZULB-JTJAUIKDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 4.6706

PSA 119.56

MR 131.621

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.30565

PM7_Total_Energy_ev -5148.31033

PM7_Electronic_Energy_ev -45890.89209

PM7_Dipole_Debye 30.09028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.434

PM7_LUMO_Energy_ev -4.737

PM7_COSMO_Area_square_ang 471.58

PM7_COSMO_Volue_cubic_ang 543.73

PM7_Electron_Affinity_ev 4.737

PM7_Ionization_Energy_ev 10.434

PM7_Energy_Gap_ev 5.697

PM7_Global_Hardness_ev 2.8485

PM7_Global_Softness_ev 0.35106196243637

PM7_Chemical_Potential_ev -7.5855

PM7_Electronigativity_ev 7.5855

PM7_Back_Donation_Energy_ev -0.712125

PM7_Electrophilicity_ev 10.10001935229068

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

SMILES c1cc(cc2c1[nH]c(c2)C(=O)NC3CCCCC3NC(=O)c4nc5c(s4)C[NH+](CC5)C)Cl

Canonical_SMILES C[N@@H+]1CCc2c(C1)sc(n2)C(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1[nH]c2c(c1)cc(cc2)Cl

InChI 1/C23H26ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h6-7,10-11,16-17,25H,2-5,8-9,12H2,1H3,(H,26,30)(H,27,31)/p+1/fC23H27ClN5O2S/h26-27,29H/q+1

InChI_3D 1S/C23H26ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h6-7,10-11,16-17,25H,2-5,8-9,12H2,1H3,(H,26,30)(H,27,31)/p+1/t16-,17+/m0/s1

AuxInfo 1/1/N:23,16,17,18,19,2,1,14,20,3,4,15,5,7,6,21,22,9,8,10,12,13,11,32,25,27,28,24,26,29,30,31/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d5;s2d3;d4;;d9;;s8;s11;s9;s10;;s16;s16;s17;s14;s18;s19s21;;s9d11;s6s8;s15s20s23;s12s21;s13s22;d12;d13;s10s11;s7;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s25;s27;s28;s26;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;3.6685,6.3493,0;2.7935,5.8508,0;3.9982,4.7534,0;4.2858,.5024,0;4.4931,3.8845,0;3.6704,7.3493,0;1.9225,6.3536,0;8.2457,1.6631,0;8.0787,2.6491,0;7.479,1.0211,0;7.1355,2.9966,0;2.8082,7.8571,0;6.5357,1.3685,0;6.3592,2.358,0;1.3485,9.0083,0;4.4131,5.6711,0;2.6938,1.3169,0;1.9343,7.3593,0;4.7857,1.3684,0;5.4931,3.8787,0;4.7859,-.3636,0;3.988,3.0214,0;2.9973,4.8646,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;4.1624,7.2604,0;3.8444,7.818,0;1.4308,6.4442,0;1.7497,5.8844,0;8.4944,1.2294,0;8.7164,1.8318,0;8.5787,2.6462,0;8.1679,3.1411,0;7.2277,.5888,0;7.8614,.6989,0;7.388,3.4281,0;6.755,3.3209,0;3.1325,8.2376,0;2.4894,8.2423,0;6.448,.8763,0;5.889,2.1879,0;.8773,8.841,0;1.8196,9.1757,0;1.1811,9.4795,0;2.8483,1.7924,0;4.5357,1.8014,0;5.7456,4.3102,0;1.441,7.2772,0;

Duplicates DB07629_p7;DB07630_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07629_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07629_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07629_p7.sdf

Formula	C₂₃H₂₇ClN₅O₂S
MW	473.01
InChIKey	ARPFWVKYXJZULB-JTJAUIKDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	4.6706
PSA	119.56
MR	131.621
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.30565
PM7_Total_Energy_ev	-5148.31033
PM7_Electronic_Energy_ev	-45890.89209
PM7_Dipole_Debye	30.09028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.434
PM7_LUMO_Energy_ev	-4.737
PM7_COSMO_Area_square_ang	471.58
PM7_COSMO_Volue_cubic_ang	543.73
PM7_Electron_Affinity_ev	4.737
PM7_Ionization_Energy_ev	10.434
PM7_Energy_Gap_ev	5.697
PM7_Global_Hardness_ev	2.8485
PM7_Global_Softness_ev	0.35106196243637
PM7_Chemical_Potential_ev	-7.5855
PM7_Electronigativity_ev	7.5855
PM7_Back_Donation_Energy_ev	-0.712125
PM7_Electrophilicity_ev	10.10001935229068
OPENEYE_Name	(5~{R})-~{N}-[(1~{R},2~{S})-2-[(5-chloro-1~{H}-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-5-ium-2-carboxamide
SMILES	c1cc(cc2c1[nH]c(c2)C(=O)NC3CCCCC3NC(=O)c4nc5c(s4)C[NH+](CC5)C)Cl
Canonical_SMILES	C[N@@H+]1CCc2c(C1)sc(n2)C(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1[nH]c2c(c1)cc(cc2)Cl
InChI	1/C23H26ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h6-7,10-11,16-17,25H,2-5,8-9,12H2,1H3,(H,26,30)(H,27,31)/p+1/fC23H27ClN5O2S/h26-27,29H/q+1
InChI_3D	1S/C23H26ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h6-7,10-11,16-17,25H,2-5,8-9,12H2,1H3,(H,26,30)(H,27,31)/p+1/t16-,17+/m0/s1
AuxInfo	1/1/N:23,16,17,18,19,2,1,14,20,3,4,15,5,7,6,21,22,9,8,10,12,13,11,32,25,27,28,24,26,29,30,31/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d5;s2d3;d4;;d9;;s8;s11;s9;s10;;s16;s16;s17;s14;s18;s19s21;;s9d11;s6s8;s15s20s23;s12s21;s13s22;d12;d13;s10s11;s7;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s25;s27;s28;s26;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;3.6685,6.3493,0;2.7935,5.8508,0;3.9982,4.7534,0;4.2858,.5024,0;4.4931,3.8845,0;3.6704,7.3493,0;1.9225,6.3536,0;8.2457,1.6631,0;8.0787,2.6491,0;7.479,1.0211,0;7.1355,2.9966,0;2.8082,7.8571,0;6.5357,1.3685,0;6.3592,2.358,0;1.3485,9.0083,0;4.4131,5.6711,0;2.6938,1.3169,0;1.9343,7.3593,0;4.7857,1.3684,0;5.4931,3.8787,0;4.7859,-.3636,0;3.988,3.0214,0;2.9973,4.8646,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;4.1624,7.2604,0;3.8444,7.818,0;1.4308,6.4442,0;1.7497,5.8844,0;8.4944,1.2294,0;8.7164,1.8318,0;8.5787,2.6462,0;8.1679,3.1411,0;7.2277,.5888,0;7.8614,.6989,0;7.388,3.4281,0;6.755,3.3209,0;3.1325,8.2376,0;2.4894,8.2423,0;6.448,.8763,0;5.889,2.1879,0;.8773,8.841,0;1.8196,9.1757,0;1.1811,9.4795,0;2.8483,1.7924,0;4.5357,1.8014,0;5.7456,4.3102,0;1.441,7.2772,0;
Duplicates	DB07629_p7;DB07630_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07629_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07629_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07629_p7.sdf