CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01067 (1249)

Formula C₂₁H₂₇N₅O₄S

MW 445.54

InChIKey ZJJXGWJIGJFDTL-TZNLQPBHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 4.3316

PSA 138.53

MR 115.303

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.2037

PM7_Total_Energy_ev -5233.73327

PM7_Electronic_Energy_ev -47217.41449

PM7_Dipole_Debye 7.12277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.662

PM7_LUMO_Energy_ev -1.231

PM7_COSMO_Area_square_ang 419.58

PM7_COSMO_Volue_cubic_ang 534.95

PM7_Electron_Affinity_ev 1.231

PM7_Ionization_Energy_ev 9.662

PM7_Energy_Gap_ev 8.431

PM7_Global_Hardness_ev 4.2155

PM7_Global_Softness_ev 0.23721978412999645

PM7_Chemical_Potential_ev -5.4465

PM7_Electronigativity_ev 5.4465

PM7_Back_Donation_Energy_ev -1.053875

PM7_Electrophilicity_ev 3.5184868046495077

OPENEYE_Name ~{N}-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-pyrazine-2-carboxamide

SMILES c1cc(ccc1CCNC(=O)c2cnc(cn2)C)S(=O)(=O)NC(=O)NC3CCCCC3

Canonical_SMILES Cc1ncc(nc1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1

InChI 1/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)/f/h22,25-26H

InChI_3D 1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)

AuxInfo 1/1/N:19,13,14,15,16,17,1,2,3,4,20,21,6,5,10,7,18,8,9,11,12,24,23,22,25,26,27,28,29,30,31/E:(3,4)(5,6)(7,8)(9,10)(29,30)/F:m/E:m/CRV:31.6/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s6;s9;;;s13;s13;s14;s15;s16s17;s10;s7;s20;d6s9;s5d10;s11s21;s12s18;s12;d11;d12;;;s8s26d29d30;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s26;/rC:-3.4557,-4.0048,0;-4.3252,-2.5035,0;-4.3255,-4.5086,0;-5.1951,-3.0073,0;0,1.0051,0;1.7348,0,0;-3.46,-3.0048,0;-5.1996,-4.0124,0;;1.7348,1.0051,0;-.8653,-.5012,0;-6.9289,-6.0148,0;-9.085,-9.8053,0;-9.4292,-8.8664,0;-8.1007,-9.9824,0;-8.7826,-8.0967,0;-7.4542,-9.2127,0;-7.7918,-8.266,0;2.6023,1.5026,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;.8674,-.4976,0;.8674,1.5126,0;-.864,-1.5012,0;-7.7942,-6.516,0;-6.9303,-5.0148,0;-1.732,-.0024,0;-6.0622,-6.5136,0;-5.5638,-5.3789,0;-6.5661,-3.6483,0;-6.0649,-4.5136,0;-3.0219,-4.2536,0;-4.3252,-2.0035,0;-4.3233,-5.0086,0;-5.6277,-2.7566,0;-.4337,1.2538,0;2.1675,-.2506,0;-9.0857,-10.3053,0;-9.5773,-9.8923,0;-9.8619,-9.1169,0;-9.7507,-8.4835,0;-7.6681,-10.233,0;-8.2729,-10.4518,0;-9.216,-7.8473,0;-8.6132,-7.6263,0;-7.02,-8.9647,0;-7.1338,-9.5966,0;-7.2992,-8.1804,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-2.8452,-2.0709,0;-2.344,-2.9363,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-.4306,-1.7506,0;-8.2276,-6.2666,0;-7.3636,-4.7654,0;

Duplicates DB01067

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01067.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01067.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01067.sdf

Formula	C₂₁H₂₇N₅O₄S
MW	445.54
InChIKey	ZJJXGWJIGJFDTL-TZNLQPBHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	4.3316
PSA	138.53
MR	115.303
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.2037
PM7_Total_Energy_ev	-5233.73327
PM7_Electronic_Energy_ev	-47217.41449
PM7_Dipole_Debye	7.12277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.662
PM7_LUMO_Energy_ev	-1.231
PM7_COSMO_Area_square_ang	419.58
PM7_COSMO_Volue_cubic_ang	534.95
PM7_Electron_Affinity_ev	1.231
PM7_Ionization_Energy_ev	9.662
PM7_Energy_Gap_ev	8.431
PM7_Global_Hardness_ev	4.2155
PM7_Global_Softness_ev	0.23721978412999645
PM7_Chemical_Potential_ev	-5.4465
PM7_Electronigativity_ev	5.4465
PM7_Back_Donation_Energy_ev	-1.053875
PM7_Electrophilicity_ev	3.5184868046495077
OPENEYE_Name	~{N}-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-pyrazine-2-carboxamide
SMILES	c1cc(ccc1CCNC(=O)c2cnc(cn2)C)S(=O)(=O)NC(=O)NC3CCCCC3
Canonical_SMILES	Cc1ncc(nc1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
InChI	1/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)/f/h22,25-26H
InChI_3D	1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
AuxInfo	1/1/N:19,13,14,15,16,17,1,2,3,4,20,21,6,5,10,7,18,8,9,11,12,24,23,22,25,26,27,28,29,30,31/E:(3,4)(5,6)(7,8)(9,10)(29,30)/F:m/E:m/CRV:31.6/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s6;s9;;;s13;s13;s14;s15;s16s17;s10;s7;s20;d6s9;s5d10;s11s21;s12s18;s12;d11;d12;;;s8s26d29d30;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s26;/rC:-3.4557,-4.0048,0;-4.3252,-2.5035,0;-4.3255,-4.5086,0;-5.1951,-3.0073,0;0,1.0051,0;1.7348,0,0;-3.46,-3.0048,0;-5.1996,-4.0124,0;;1.7348,1.0051,0;-.8653,-.5012,0;-6.9289,-6.0148,0;-9.085,-9.8053,0;-9.4292,-8.8664,0;-8.1007,-9.9824,0;-8.7826,-8.0967,0;-7.4542,-9.2127,0;-7.7918,-8.266,0;2.6023,1.5026,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;.8674,-.4976,0;.8674,1.5126,0;-.864,-1.5012,0;-7.7942,-6.516,0;-6.9303,-5.0148,0;-1.732,-.0024,0;-6.0622,-6.5136,0;-5.5638,-5.3789,0;-6.5661,-3.6483,0;-6.0649,-4.5136,0;-3.0219,-4.2536,0;-4.3252,-2.0035,0;-4.3233,-5.0086,0;-5.6277,-2.7566,0;-.4337,1.2538,0;2.1675,-.2506,0;-9.0857,-10.3053,0;-9.5773,-9.8923,0;-9.8619,-9.1169,0;-9.7507,-8.4835,0;-7.6681,-10.233,0;-8.2729,-10.4518,0;-9.216,-7.8473,0;-8.6132,-7.6263,0;-7.02,-8.9647,0;-7.1338,-9.5966,0;-7.2992,-8.1804,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-2.8452,-2.0709,0;-2.344,-2.9363,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-.4306,-1.7506,0;-8.2276,-6.2666,0;-7.3636,-4.7654,0;
Duplicates	DB01067
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01067.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01067.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01067.sdf