CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07848 (7340)

Formula C₁₉H₂₃ClN₄O₅S

MW 454.93

InChIKey BHNMMFGOJRIAEZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 2.2953

PSA 120.19

MR 118.153

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.44261

PM7_Total_Energy_ev -5308.75977

PM7_Electronic_Energy_ev -48263.96134

PM7_Dipole_Debye 8.56688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -0.666

PM7_COSMO_Area_square_ang 372.44

PM7_COSMO_Volue_cubic_ang 508.28

PM7_Electron_Affinity_ev 0.666

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -4.7135

PM7_Electronigativity_ev 4.7135

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 2.7445438233477457

OPENEYE_Name 5-chloro-~{N}-[(3~{S})-1-[(1~{S})-1-methyl-2-morpholino-2-oxo-ethyl]-2-oxo-pyrrolidin-3-yl]-1~{H}-indole-2-sulfonamide

SMILES c1cc(cc2c1[nH]c(c2)S(=O)(=O)NC3C(=O)N(CC3)C(C(=O)N4CCOCC4)C)Cl

Canonical_SMILES Clc1ccc2c(c1)cc([nH]2)S(=O)(=O)N[C@H]1CCN(C1=O)[C@H](C(=O)N1CCOCC1)C

InChI 1/C19H23ClN4O5S/c1-12(18(25)23-6-8-29-9-7-23)24-5-4-16(19(24)26)22-30(27,28)17-11-13-10-14(20)2-3-15(13)21-17/h2-3,10-12,16,21-22H,4-9H2,1H3

InChI_3D 1S/C19H23ClN4O5S/c1-12(18(25)23-6-8-29-9-7-23)24-5-4-16(19(24)26)22-30(27,28)17-11-13-10-14(20)2-3-15(13)21-17/h2-3,10-12,16,21-22H,4-9H2,1H3/t12-,16-/m0/s1

AuxInfo 1/0/N:18,2,1,11,12,13,14,15,16,3,4,19,5,7,6,17,8,10,9,30,20,23,22,21,25,24,26,27,28,29/E:(6,7)(8,9)(27,28)/CRV:30.6/rA:53cCCCCCCCCCCCCCCCCCCCNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d5;s2d3;d4;;;;s11;;;s13;s14;s9s11;;s10s18;s6s8;s9s12s19;s10s13s14;s17;d9;d10;;;s15s16;s8s23d26d27;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s20;s23;/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;6.4713,2.9685,0;9.3073,3.8054,0;6.9715,1.4301,0;7.7826,2.0176,0;10.319,5.2095,0;11.0286,3.6262,0;11.2363,5.6206,0;11.9459,4.0373,0;6.1607,2.018,0;7.6864,4.977,0;8.4968,4.3912,0;2.6938,1.3169,0;7.4717,2.9729,0;10.2198,4.2144,0;5.2858,.5024,0;5.8824,3.7767,0;9.2052,2.8106,0;4.2857,1.5024,0;4.2859,-.4976,0;12.0544,5.0366,0;4.2858,.5024,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;7.3058,1.0583,0;6.637,1.0585,0;8.2394,2.2209,0;8.0323,1.5844,0;9.8204,5.1724,0;10.1964,5.6942,0;11.3088,3.2121,0;10.6691,3.2787,0;10.9549,6.0338,0;11.5938,5.9702,0;12.4447,4.0715,0;12.0671,3.5522,0;5.7041,2.2218,0;7.3935,4.5717,0;7.9793,5.3822,0;7.2811,5.2699,0;8.7897,4.7964,0;2.8483,1.7924,0;5.5358,.0694,0;

Duplicates DB07848

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07848.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07848.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07848.sdf

Formula	C₁₉H₂₃ClN₄O₅S
MW	454.93
InChIKey	BHNMMFGOJRIAEZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	2.2953
PSA	120.19
MR	118.153
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.44261
PM7_Total_Energy_ev	-5308.75977
PM7_Electronic_Energy_ev	-48263.96134
PM7_Dipole_Debye	8.56688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-0.666
PM7_COSMO_Area_square_ang	372.44
PM7_COSMO_Volue_cubic_ang	508.28
PM7_Electron_Affinity_ev	0.666
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-4.7135
PM7_Electronigativity_ev	4.7135
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	2.7445438233477457
OPENEYE_Name	5-chloro-~{N}-[(3~{S})-1-[(1~{S})-1-methyl-2-morpholino-2-oxo-ethyl]-2-oxo-pyrrolidin-3-yl]-1~{H}-indole-2-sulfonamide
SMILES	c1cc(cc2c1[nH]c(c2)S(=O)(=O)NC3C(=O)N(CC3)C(C(=O)N4CCOCC4)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)cc([nH]2)S(=O)(=O)N[C@H]1CCN(C1=O)[C@H](C(=O)N1CCOCC1)C
InChI	1/C19H23ClN4O5S/c1-12(18(25)23-6-8-29-9-7-23)24-5-4-16(19(24)26)22-30(27,28)17-11-13-10-14(20)2-3-15(13)21-17/h2-3,10-12,16,21-22H,4-9H2,1H3
InChI_3D	1S/C19H23ClN4O5S/c1-12(18(25)23-6-8-29-9-7-23)24-5-4-16(19(24)26)22-30(27,28)17-11-13-10-14(20)2-3-15(13)21-17/h2-3,10-12,16,21-22H,4-9H2,1H3/t12-,16-/m0/s1
AuxInfo	1/0/N:18,2,1,11,12,13,14,15,16,3,4,19,5,7,6,17,8,10,9,30,20,23,22,21,25,24,26,27,28,29/E:(6,7)(8,9)(27,28)/CRV:30.6/rA:53cCCCCCCCCCCCCCCCCCCCNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d5;s2d3;d4;;;;s11;;;s13;s14;s9s11;;s10s18;s6s8;s9s12s19;s10s13s14;s17;d9;d10;;;s15s16;s8s23d26d27;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s20;s23;/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;6.4713,2.9685,0;9.3073,3.8054,0;6.9715,1.4301,0;7.7826,2.0176,0;10.319,5.2095,0;11.0286,3.6262,0;11.2363,5.6206,0;11.9459,4.0373,0;6.1607,2.018,0;7.6864,4.977,0;8.4968,4.3912,0;2.6938,1.3169,0;7.4717,2.9729,0;10.2198,4.2144,0;5.2858,.5024,0;5.8824,3.7767,0;9.2052,2.8106,0;4.2857,1.5024,0;4.2859,-.4976,0;12.0544,5.0366,0;4.2858,.5024,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;7.3058,1.0583,0;6.637,1.0585,0;8.2394,2.2209,0;8.0323,1.5844,0;9.8204,5.1724,0;10.1964,5.6942,0;11.3088,3.2121,0;10.6691,3.2787,0;10.9549,6.0338,0;11.5938,5.9702,0;12.4447,4.0715,0;12.0671,3.5522,0;5.7041,2.2218,0;7.3935,4.5717,0;7.9793,5.3822,0;7.2811,5.2699,0;8.7897,4.7964,0;2.8483,1.7924,0;5.5358,.0694,0;
Duplicates	DB07848
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07848.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07848.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07848.sdf