CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15124 (12254)

Formula C₁₉H₂₁ClN₄O₄S

MW 436.91

InChIKey RVTSXVZXEGFIPW-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 4.5782

PSA 111.56

MR 111.714

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.19347

PM7_Total_Energy_ev -4985.86277

PM7_Electronic_Energy_ev -38734.46723

PM7_Dipole_Debye 4.87541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 434.23

PM7_COSMO_Volue_cubic_ang 477.73

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -5.0685

PM7_Electronigativity_ev 5.0685

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 3.3246657499676457

OPENEYE_Name 1-(5-chloro-6-isobutoxy-3-pyridyl)-3-methyl-~{N}-methylsulfonyl-indazole-5-carboxamide

SMILES c1cc2c(cc1C(=O)NS(=O)(=O)C)c(nn2c3cc(c(nc3)OCC(C)C)Cl)C

Canonical_SMILES CC(COc1ncc(cc1Cl)n1nc(c2c1ccc(c2)C(=O)NS(=O)(=O)C)C)C

InChI 1/C19H21ClN4O4S/c1-11(2)10-28-19-16(20)8-14(9-21-19)24-17-6-5-13(7-15(17)12(3)22-24)18(25)23-29(4,26)27/h5-9,11H,10H2,1-4H3,(H,23,25)/f/h23H

InChI_3D 1S/C19H21ClN4O4S/c1-11(2)10-28-19-16(20)8-14(9-21-19)24-17-6-5-13(7-15(17)12(3)22-24)18(25)23-29(4,26)27/h5-9,11H,10H2,1-4H3,(H,23,25)

AuxInfo 1/1/N:15,16,14,17,1,2,3,4,5,18,19,11,7,9,6,10,8,13,12,29,20,21,23,22,24,25,26,27,28/E:(1,2)(26,27)/F:m/E:m/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d3;s2d6;d4s5;s4;s6;d10;s7;s11;;;;;s15s16s18;d5s12;d11;s8s9s21;s13;d13;;;s12s18;s17s23d25d26;s10;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s23;/rC:0,1.0058,0;.868,1.5137,0;.868,-.4979,0;2.3348,3.012,0;3.9858,2.4782,0;1.736,-.0013,0;;1.736,1.0058,0;3.0029,2.2678,0;2.6397,3.9644,0;2.6938,-.3126,0;3.6227,4.1748,0;-.8653,-.5012,0;3.0028,-1.2637,0;3.323,7.28,0;1.9104,7.3478,0;-2.5946,-2.5036,0;3.2551,5.8674,0;2.5828,6.6076,0;4.3007,3.4328,0;3.2858,.5022,0;2.6938,1.3168,0;-.8639,-1.5012,0;-1.732,-.0024,0;-1.228,-2.8677,0;-2.2305,-1.1371,0;3.9275,5.1272,0;-1.7292,-2.0024,0;1.9685,4.7056,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;1.8459,2.9074,0;4.3198,2.1061,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;2.9868,7.6501,0;3.6592,6.9099,0;3.6931,7.6162,0;2.2805,7.684,0;1.5742,7.718,0;1.5403,7.0117,0;-2.344,-2.9363,0;-2.8452,-2.071,0;-3.0272,-2.7542,0;2.885,5.5312,0;3.6253,6.2036,0;2.2127,6.2714,0;-.4306,-1.7506,0;

Duplicates DB15124

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15124.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15124.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15124.sdf

Formula	C₁₉H₂₁ClN₄O₄S
MW	436.91
InChIKey	RVTSXVZXEGFIPW-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	4.5782
PSA	111.56
MR	111.714
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.19347
PM7_Total_Energy_ev	-4985.86277
PM7_Electronic_Energy_ev	-38734.46723
PM7_Dipole_Debye	4.87541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	434.23
PM7_COSMO_Volue_cubic_ang	477.73
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-5.0685
PM7_Electronigativity_ev	5.0685
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	3.3246657499676457
OPENEYE_Name	1-(5-chloro-6-isobutoxy-3-pyridyl)-3-methyl-~{N}-methylsulfonyl-indazole-5-carboxamide
SMILES	c1cc2c(cc1C(=O)NS(=O)(=O)C)c(nn2c3cc(c(nc3)OCC(C)C)Cl)C
Canonical_SMILES	CC(COc1ncc(cc1Cl)n1nc(c2c1ccc(c2)C(=O)NS(=O)(=O)C)C)C
InChI	1/C19H21ClN4O4S/c1-11(2)10-28-19-16(20)8-14(9-21-19)24-17-6-5-13(7-15(17)12(3)22-24)18(25)23-29(4,26)27/h5-9,11H,10H2,1-4H3,(H,23,25)/f/h23H
InChI_3D	1S/C19H21ClN4O4S/c1-11(2)10-28-19-16(20)8-14(9-21-19)24-17-6-5-13(7-15(17)12(3)22-24)18(25)23-29(4,26)27/h5-9,11H,10H2,1-4H3,(H,23,25)
AuxInfo	1/1/N:15,16,14,17,1,2,3,4,5,18,19,11,7,9,6,10,8,13,12,29,20,21,23,22,24,25,26,27,28/E:(1,2)(26,27)/F:m/E:m/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d3;s2d6;d4s5;s4;s6;d10;s7;s11;;;;;s15s16s18;d5s12;d11;s8s9s21;s13;d13;;;s12s18;s17s23d25d26;s10;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s23;/rC:0,1.0058,0;.868,1.5137,0;.868,-.4979,0;2.3348,3.012,0;3.9858,2.4782,0;1.736,-.0013,0;;1.736,1.0058,0;3.0029,2.2678,0;2.6397,3.9644,0;2.6938,-.3126,0;3.6227,4.1748,0;-.8653,-.5012,0;3.0028,-1.2637,0;3.323,7.28,0;1.9104,7.3478,0;-2.5946,-2.5036,0;3.2551,5.8674,0;2.5828,6.6076,0;4.3007,3.4328,0;3.2858,.5022,0;2.6938,1.3168,0;-.8639,-1.5012,0;-1.732,-.0024,0;-1.228,-2.8677,0;-2.2305,-1.1371,0;3.9275,5.1272,0;-1.7292,-2.0024,0;1.9685,4.7056,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;1.8459,2.9074,0;4.3198,2.1061,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;2.9868,7.6501,0;3.6592,6.9099,0;3.6931,7.6162,0;2.2805,7.684,0;1.5742,7.718,0;1.5403,7.0117,0;-2.344,-2.9363,0;-2.8452,-2.071,0;-3.0272,-2.7542,0;2.885,5.5312,0;3.6253,6.2036,0;2.2127,6.2714,0;-.4306,-1.7506,0;
Duplicates	DB15124
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15124.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15124.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15124.sdf