CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15071 (12217)

Formula C₂₆H₂₈N₆O₄S

MW 520.61

InChIKey VIQCWEGEHRBLAC-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.94

logP 4.5707

PSA 127.69

MR 138.744

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.21969

PM7_Total_Energy_ev -6044.47127

PM7_Electronic_Energy_ev -58995.81055

PM7_Dipole_Debye 6.77876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 468.93

PM7_COSMO_Volue_cubic_ang 617.54

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 7.501

PM7_Global_Hardness_ev 3.7505

PM7_Global_Softness_ev 0.26663111585121985

PM7_Chemical_Potential_ev -4.7955

PM7_Electronigativity_ev 4.7955

PM7_Back_Donation_Energy_ev -0.937625

PM7_Electrophilicity_ev 3.0658339221437143

OPENEYE_Name isopropyl 2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-(3-pyridylsulfonyl)amino]methyl]-2-pyridyl]amino]acetate

SMILES c1cc(nc(c1)NCC(=O)OC(C)C)CN(Cc2ccc(cc2)n3cccn3)S(=O)(=O)c4cccnc4

Canonical_SMILES CC(OC(=O)CNc1cccc(n1)CN(S(=O)(=O)c1cccnc1)Cc1ccc(cc1)n1cccn1)C

InChI 1/C26H28N6O4S/c1-20(2)36-26(33)17-28-25-8-3-6-22(30-25)19-31(37(34,35)24-7-4-13-27-16-24)18-21-9-11-23(12-10-21)32-15-5-14-29-32/h3-16,20H,17-19H2,1-2H3,(H,28,30)/f/h28H

InChI_3D 1S/C26H28N6O4S/c1-20(2)36-26(33)17-28-25-8-3-6-22(30-25)19-31(37(34,35)24-7-4-13-27-16-24)18-21-9-11-23(12-10-21)32-15-5-14-29-32/h3-16,20H,17-19H2,1-2H3,(H,28,30)

AuxInfo 1/1/N:21,22,1,2,10,8,7,9,3,4,5,6,11,12,14,13,25,23,24,26,15,18,16,17,19,20,27,31,28,29,32,30,33,34,35,36,37/E:(1,2)(9,10)(11,12)(34,35)/F:m/E:m/CRV:37.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d2;d1;s1;;s2;s10;;d10;s3d4;s5d6;s7d13;s8;d9;;;;s15;s18;s20;s21s22;d11s13;d12;d18s19;s14s16s28;s19s25;s23s24;d20;;;s20s26;s17s32d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s31;/rC:;-5.1925,-.0139,0;-3.4774,4.9925,0;-1.7424,4.9976,0;-3.4803,5.9977,0;-1.7453,6.0028,0;-4.3301,.4924,0;-.8675,.4975,0;.8675,.4975,0;-3.1234,9.0489,0;-6.0652,.4849,0;-2.1234,9.0506,0;-5.2043,1.9912,0;-3.4287,8.0951,0;-2.6084,4.4976,0;-2.6143,6.508,0;-4.3316,1.4925,0;-.8675,1.5027,0;.8675,1.5027,0;3.4641,.995,0;4.6936,.1254,0;5.6987,1.8545,0;-2.6054,3.4976,0;-1.735,2.0001,0;2.5995,1.4976,0;5.1961,.9899,0;-6.0756,1.49,0;-1.8069,8.1017,0;0,2.0104,0;-2.6173,7.508,0;1.735,2.0001,0;-2.6025,2.4976,0;3.4611,-.005,0;-3.9696,2.8596,0;-2.9645,1.1305,0;4.3316,1.4925,0;-3.467,1.995,0;0,-.5,0;-5.1895,-.5139,0;-3.9093,4.7406,0;-1.309,4.7483,0;-3.9148,6.2452,0;-1.3123,6.2528,0;-3.896,.2444,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4185,9.4525,0;-6.4964,.2317,0;-1.8315,9.4566,0;-5.205,2.4912,0;-3.9037,7.9391,0;5.1259,-.1259,0;4.4423,-.3069,0;4.2613,.3767,0;5.2664,2.1058,0;6.131,1.6032,0;5.95,2.2867,0;-2.1054,3.4991,0;-3.1054,3.4961,0;-1.9837,1.5664,0;-1.4863,2.4339,0;2.3483,1.0653,0;2.8508,1.9299,0;5.6284,.7387,0;1.7365,2.5001,0;

Duplicates DB15071

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15071.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15071.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15071.sdf

Formula	C₂₆H₂₈N₆O₄S
MW	520.61
InChIKey	VIQCWEGEHRBLAC-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.94
logP	4.5707
PSA	127.69
MR	138.744
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.21969
PM7_Total_Energy_ev	-6044.47127
PM7_Electronic_Energy_ev	-58995.81055
PM7_Dipole_Debye	6.77876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	468.93
PM7_COSMO_Volue_cubic_ang	617.54
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	7.501
PM7_Global_Hardness_ev	3.7505
PM7_Global_Softness_ev	0.26663111585121985
PM7_Chemical_Potential_ev	-4.7955
PM7_Electronigativity_ev	4.7955
PM7_Back_Donation_Energy_ev	-0.937625
PM7_Electrophilicity_ev	3.0658339221437143
OPENEYE_Name	isopropyl 2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-(3-pyridylsulfonyl)amino]methyl]-2-pyridyl]amino]acetate
SMILES	c1cc(nc(c1)NCC(=O)OC(C)C)CN(Cc2ccc(cc2)n3cccn3)S(=O)(=O)c4cccnc4
Canonical_SMILES	CC(OC(=O)CNc1cccc(n1)CN(S(=O)(=O)c1cccnc1)Cc1ccc(cc1)n1cccn1)C
InChI	1/C26H28N6O4S/c1-20(2)36-26(33)17-28-25-8-3-6-22(30-25)19-31(37(34,35)24-7-4-13-27-16-24)18-21-9-11-23(12-10-21)32-15-5-14-29-32/h3-16,20H,17-19H2,1-2H3,(H,28,30)/f/h28H
InChI_3D	1S/C26H28N6O4S/c1-20(2)36-26(33)17-28-25-8-3-6-22(30-25)19-31(37(34,35)24-7-4-13-27-16-24)18-21-9-11-23(12-10-21)32-15-5-14-29-32/h3-16,20H,17-19H2,1-2H3,(H,28,30)
AuxInfo	1/1/N:21,22,1,2,10,8,7,9,3,4,5,6,11,12,14,13,25,23,24,26,15,18,16,17,19,20,27,31,28,29,32,30,33,34,35,36,37/E:(1,2)(9,10)(11,12)(34,35)/F:m/E:m/CRV:37.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d2;d1;s1;;s2;s10;;d10;s3d4;s5d6;s7d13;s8;d9;;;;s15;s18;s20;s21s22;d11s13;d12;d18s19;s14s16s28;s19s25;s23s24;d20;;;s20s26;s17s32d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s31;/rC:;-5.1925,-.0139,0;-3.4774,4.9925,0;-1.7424,4.9976,0;-3.4803,5.9977,0;-1.7453,6.0028,0;-4.3301,.4924,0;-.8675,.4975,0;.8675,.4975,0;-3.1234,9.0489,0;-6.0652,.4849,0;-2.1234,9.0506,0;-5.2043,1.9912,0;-3.4287,8.0951,0;-2.6084,4.4976,0;-2.6143,6.508,0;-4.3316,1.4925,0;-.8675,1.5027,0;.8675,1.5027,0;3.4641,.995,0;4.6936,.1254,0;5.6987,1.8545,0;-2.6054,3.4976,0;-1.735,2.0001,0;2.5995,1.4976,0;5.1961,.9899,0;-6.0756,1.49,0;-1.8069,8.1017,0;0,2.0104,0;-2.6173,7.508,0;1.735,2.0001,0;-2.6025,2.4976,0;3.4611,-.005,0;-3.9696,2.8596,0;-2.9645,1.1305,0;4.3316,1.4925,0;-3.467,1.995,0;0,-.5,0;-5.1895,-.5139,0;-3.9093,4.7406,0;-1.309,4.7483,0;-3.9148,6.2452,0;-1.3123,6.2528,0;-3.896,.2444,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4185,9.4525,0;-6.4964,.2317,0;-1.8315,9.4566,0;-5.205,2.4912,0;-3.9037,7.9391,0;5.1259,-.1259,0;4.4423,-.3069,0;4.2613,.3767,0;5.2664,2.1058,0;6.131,1.6032,0;5.95,2.2867,0;-2.1054,3.4991,0;-3.1054,3.4961,0;-1.9837,1.5664,0;-1.4863,2.4339,0;2.3483,1.0653,0;2.8508,1.9299,0;5.6284,.7387,0;1.7365,2.5001,0;
Duplicates	DB15071
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15071.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15071.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15071.sdf