CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07186_p7 (6577)

Formula C₂₃H₂₅N₆O₂S

MW 449.55

InChIKey TYYNSDQVFIOSFH-XBVFLEJQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.603

PSA 115.7

MR 134.375

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 245.21133

PM7_Total_Energy_ev -5036.95412

PM7_Electronic_Energy_ev -41500.34201

PM7_Dipole_Debye 38.46013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.484

PM7_LUMO_Energy_ev -4.132

PM7_COSMO_Area_square_ang 467.39

PM7_COSMO_Volue_cubic_ang 523.15

PM7_Electron_Affinity_ev 4.132

PM7_Ionization_Energy_ev 9.484

PM7_Energy_Gap_ev 5.352

PM7_Global_Hardness_ev 2.676

PM7_Global_Softness_ev 0.37369207772795215

PM7_Chemical_Potential_ev -6.808

PM7_Electronigativity_ev 6.808

PM7_Back_Donation_Energy_ev -0.669

PM7_Electrophilicity_ev 8.660101644245142

OPENEYE_Name 4-(4-methylpiperazin-4-ium-1-yl)-~{N}-[5-[2-(2-thienyl)acetyl]-1~{H}-pyrrolo[3,4-c]pyrazol-3-yl]benzamide

SMILES c1cc(sc1)CC(=O)n2cc3c(c2)[nH]nc3NC(=O)c4ccc(cc4)N5CC[NH+](CC5)C

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc(cc1)C(=O)Nc1n[nH]c2c1cn(c2)C(=O)Cc1cccs1

InChI 1/C23H24N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12,14-15,25H,8-11,13H2,1H3,(H,24,26,31)/p+1/fC23H25N6O2S/h24,27H/q+1

InChI_3D 1S/C23H24N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12,14-15,25H,8-11,13H2,1H3,(H,24,26,31)/p+1

AuxInfo 1/1/N:22,1,6,2,3,4,5,20,21,18,19,9,23,7,8,11,13,14,10,12,17,15,16,29,25,24,28,27,26,31,30,32/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;;d1;d7;s2d3;d8s10;s4d5;d6;s10;s11;;;;s18;s19;;s14s17;d15;s12s24;s7s8s17;s13s18s19;s20s21s22;s15s16;d16;d17;s9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s25;s29;s28;/rC:6.2753,-2.8538,0;-2.0185,-3.1038,0;-.3739,-3.6566,0;-2.3387,-4.0567,0;-.6941,-4.6094,0;6.0707,-1.8734,0;2.4888,-.8311,0;2.4969,.796,0;5.4063,-3.3483,0;1.5339,-.5155,0;-1.0377,-2.9086,0;1.544,.4845,0;-1.6781,-4.8143,0;5.0752,-1.7627,0;.5797,-.8148,0;-.7191,-1.9607,0;4.084,-.0256,0;-2.9775,-5.9575,0;-1.3331,-6.5102,0;-3.2977,-6.9102,0;-1.6533,-7.4629,0;-4.1323,-8.5771,0;4.5796,-.8942,0;;.5961,.8031,0;3.084,-.0206,0;-1.9967,-5.7622,0;-2.6371,-7.6676,0;.2611,-1.7627,0;-1.3807,-1.2109,0;4.5883,.8379,0;4.6629,-2.6788,0;6.7311,-3.0594,0;-2.3487,-2.7284,0;.1161,-3.5569,0;-2.8291,-4.1542,0;-.3622,-4.9834,0;6.407,-1.5035,0;2.6409,-1.3074,0;2.6522,1.2713,0;5.3524,-3.8454,0;-2.989,-5.4576,0;-3.4718,-5.8825,0;-.8937,-6.749,0;-1.022,-6.1187,0;-3.7363,-6.6702,0;-3.611,-7.2999,0;-1.6389,-7.9627,0;-1.1587,-7.5365,0;-3.8724,-9.0043,0;-4.3921,-8.1499,0;-4.5594,-8.837,0;4.1453,-1.142,0;5.0139,-.6464,0;.4464,1.2802,0;.5919,-2.1376,0;-2.4536,-8.1327,0;

Duplicates DB07186_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07186_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07186_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07186_p7.sdf

Formula	C₂₃H₂₅N₆O₂S
MW	449.55
InChIKey	TYYNSDQVFIOSFH-XBVFLEJQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.603
PSA	115.7
MR	134.375
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	245.21133
PM7_Total_Energy_ev	-5036.95412
PM7_Electronic_Energy_ev	-41500.34201
PM7_Dipole_Debye	38.46013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.484
PM7_LUMO_Energy_ev	-4.132
PM7_COSMO_Area_square_ang	467.39
PM7_COSMO_Volue_cubic_ang	523.15
PM7_Electron_Affinity_ev	4.132
PM7_Ionization_Energy_ev	9.484
PM7_Energy_Gap_ev	5.352
PM7_Global_Hardness_ev	2.676
PM7_Global_Softness_ev	0.37369207772795215
PM7_Chemical_Potential_ev	-6.808
PM7_Electronigativity_ev	6.808
PM7_Back_Donation_Energy_ev	-0.669
PM7_Electrophilicity_ev	8.660101644245142
OPENEYE_Name	4-(4-methylpiperazin-4-ium-1-yl)-~{N}-[5-[2-(2-thienyl)acetyl]-1~{H}-pyrrolo[3,4-c]pyrazol-3-yl]benzamide
SMILES	c1cc(sc1)CC(=O)n2cc3c(c2)[nH]nc3NC(=O)c4ccc(cc4)N5CC[NH+](CC5)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc(cc1)C(=O)Nc1n[nH]c2c1cn(c2)C(=O)Cc1cccs1
InChI	1/C23H24N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12,14-15,25H,8-11,13H2,1H3,(H,24,26,31)/p+1/fC23H25N6O2S/h24,27H/q+1
InChI_3D	1S/C23H24N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12,14-15,25H,8-11,13H2,1H3,(H,24,26,31)/p+1
AuxInfo	1/1/N:22,1,6,2,3,4,5,20,21,18,19,9,23,7,8,11,13,14,10,12,17,15,16,29,25,24,28,27,26,31,30,32/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;;d1;d7;s2d3;d8s10;s4d5;d6;s10;s11;;;;s18;s19;;s14s17;d15;s12s24;s7s8s17;s13s18s19;s20s21s22;s15s16;d16;d17;s9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s25;s29;s28;/rC:6.2753,-2.8538,0;-2.0185,-3.1038,0;-.3739,-3.6566,0;-2.3387,-4.0567,0;-.6941,-4.6094,0;6.0707,-1.8734,0;2.4888,-.8311,0;2.4969,.796,0;5.4063,-3.3483,0;1.5339,-.5155,0;-1.0377,-2.9086,0;1.544,.4845,0;-1.6781,-4.8143,0;5.0752,-1.7627,0;.5797,-.8148,0;-.7191,-1.9607,0;4.084,-.0256,0;-2.9775,-5.9575,0;-1.3331,-6.5102,0;-3.2977,-6.9102,0;-1.6533,-7.4629,0;-4.1323,-8.5771,0;4.5796,-.8942,0;;.5961,.8031,0;3.084,-.0206,0;-1.9967,-5.7622,0;-2.6371,-7.6676,0;.2611,-1.7627,0;-1.3807,-1.2109,0;4.5883,.8379,0;4.6629,-2.6788,0;6.7311,-3.0594,0;-2.3487,-2.7284,0;.1161,-3.5569,0;-2.8291,-4.1542,0;-.3622,-4.9834,0;6.407,-1.5035,0;2.6409,-1.3074,0;2.6522,1.2713,0;5.3524,-3.8454,0;-2.989,-5.4576,0;-3.4718,-5.8825,0;-.8937,-6.749,0;-1.022,-6.1187,0;-3.7363,-6.6702,0;-3.611,-7.2999,0;-1.6389,-7.9627,0;-1.1587,-7.5365,0;-3.8724,-9.0043,0;-4.3921,-8.1499,0;-4.5594,-8.837,0;4.1453,-1.142,0;5.0139,-.6464,0;.4464,1.2802,0;.5919,-2.1376,0;-2.4536,-8.1327,0;
Duplicates	DB07186_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07186_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07186_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07186_p7.sdf