CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07186_p0 (6576)

Formula C₂₃H₂₄N₆O₂S

MW 448.54

InChIKey TYYNSDQVFIOSFH-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.3888

PSA 114.5

MR 133.412

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.74911

PM7_Total_Energy_ev -5029.98313

PM7_Electronic_Energy_ev -41118.50768

PM7_Dipole_Debye 3.67749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.969

PM7_LUMO_Energy_ev -0.866

PM7_COSMO_Area_square_ang 464.82

PM7_COSMO_Volue_cubic_ang 518.83

PM7_Electron_Affinity_ev 0.866

PM7_Ionization_Energy_ev 7.969

PM7_Energy_Gap_ev 7.103

PM7_Global_Hardness_ev 3.5515

PM7_Global_Softness_ev 0.2815711671124877

PM7_Chemical_Potential_ev -4.4175

PM7_Electronigativity_ev 4.4175

PM7_Back_Donation_Energy_ev -0.887875

PM7_Electrophilicity_ev 2.7473329931015065

OPENEYE_Name 4-(4-methylpiperazin-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)N5CCN(CC5)C

Canonical_SMILES CN1CCN(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)/f/h24H

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)

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:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.2753,-2.8538,0;1.2679,-4.2084,0;-.3767,-3.6556,0;.9477,-5.1612,0;-.6969,-4.6085,0;6.0707,-1.8734,0;2.4888,-.8311,0;2.4969,.796,0;5.4063,-3.3483,0;1.5339,-.5155,0;.6041,-3.4604,0;1.544,.4845,0;-.0363,-5.3661,0;5.0752,-1.7627,0;.5797,-.8148,0;.9227,-2.5125,0;4.084,-.0256,0;.3087,-7.062,0;-1.3357,-6.5093,0;-.0115,-8.0147,0;-1.6559,-7.462,0;-1.3139,-9.1673,0;4.5796,-.8942,0;;.5961,.8031,0;3.084,-.0206,0;-.3549,-6.314,0;-.9953,-8.2194,0;.2611,-1.7627,0;1.9029,-2.3145,0;4.5883,.8379,0;4.6629,-2.6788,0;6.7311,-3.0594,0;1.7579,-4.1087,0;-.7069,-3.2802,0;1.2796,-5.5352,0;-1.1873,-4.706,0;6.407,-1.5035,0;2.6409,-1.3074,0;2.6522,1.2713,0;5.3524,-3.8454,0;.6198,-6.6705,0;.7481,-7.3008,0;-1.83,-6.4343,0;-1.3471,-6.0094,0;.4831,-8.0883,0;.0029,-8.5145,0;-1.9692,-7.8517,0;-2.0945,-7.222,0;-.84,-9.3266,0;-1.7879,-9.008,0;-1.4732,-9.6413,0;4.1453,-1.142,0;5.0139,-.6464,0;.4464,1.2802,0;-.229,-1.8617,0;

Duplicates DB07186_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07186_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07186_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07186_p0.sdf

Formula	C₂₃H₂₄N₆O₂S
MW	448.54
InChIKey	TYYNSDQVFIOSFH-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.3888
PSA	114.5
MR	133.412
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.74911
PM7_Total_Energy_ev	-5029.98313
PM7_Electronic_Energy_ev	-41118.50768
PM7_Dipole_Debye	3.67749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.969
PM7_LUMO_Energy_ev	-0.866
PM7_COSMO_Area_square_ang	464.82
PM7_COSMO_Volue_cubic_ang	518.83
PM7_Electron_Affinity_ev	0.866
PM7_Ionization_Energy_ev	7.969
PM7_Energy_Gap_ev	7.103
PM7_Global_Hardness_ev	3.5515
PM7_Global_Softness_ev	0.2815711671124877
PM7_Chemical_Potential_ev	-4.4175
PM7_Electronigativity_ev	4.4175
PM7_Back_Donation_Energy_ev	-0.887875
PM7_Electrophilicity_ev	2.7473329931015065
OPENEYE_Name	4-(4-methylpiperazin-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)N5CCN(CC5)C
Canonical_SMILES	CN1CCN(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)/f/h24H
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)
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:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.2753,-2.8538,0;1.2679,-4.2084,0;-.3767,-3.6556,0;.9477,-5.1612,0;-.6969,-4.6085,0;6.0707,-1.8734,0;2.4888,-.8311,0;2.4969,.796,0;5.4063,-3.3483,0;1.5339,-.5155,0;.6041,-3.4604,0;1.544,.4845,0;-.0363,-5.3661,0;5.0752,-1.7627,0;.5797,-.8148,0;.9227,-2.5125,0;4.084,-.0256,0;.3087,-7.062,0;-1.3357,-6.5093,0;-.0115,-8.0147,0;-1.6559,-7.462,0;-1.3139,-9.1673,0;4.5796,-.8942,0;;.5961,.8031,0;3.084,-.0206,0;-.3549,-6.314,0;-.9953,-8.2194,0;.2611,-1.7627,0;1.9029,-2.3145,0;4.5883,.8379,0;4.6629,-2.6788,0;6.7311,-3.0594,0;1.7579,-4.1087,0;-.7069,-3.2802,0;1.2796,-5.5352,0;-1.1873,-4.706,0;6.407,-1.5035,0;2.6409,-1.3074,0;2.6522,1.2713,0;5.3524,-3.8454,0;.6198,-6.6705,0;.7481,-7.3008,0;-1.83,-6.4343,0;-1.3471,-6.0094,0;.4831,-8.0883,0;.0029,-8.5145,0;-1.9692,-7.8517,0;-2.0945,-7.222,0;-.84,-9.3266,0;-1.7879,-9.008,0;-1.4732,-9.6413,0;4.1453,-1.142,0;5.0139,-.6464,0;.4464,1.2802,0;-.229,-1.8617,0;
Duplicates	DB07186_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07186_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07186_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07186_p0.sdf