CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07622_p0 (7101)

Formula C₂₁H₂₃N₇O₂S

MW 437.52

InChIKey KRKQVGZXTNLQSV-PMIRNBOFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.985

PSA 134.49

MR 126.736

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.2963

PM7_Total_Energy_ev -4957.8965

PM7_Electronic_Energy_ev -41835.61596

PM7_Dipole_Debye 4.07069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.922

PM7_LUMO_Energy_ev -1.297

PM7_COSMO_Area_square_ang 440.7

PM7_COSMO_Volue_cubic_ang 495.07

PM7_Electron_Affinity_ev 1.297

PM7_Ionization_Energy_ev 8.922

PM7_Energy_Gap_ev 7.625

PM7_Global_Hardness_ev 3.8125

PM7_Global_Softness_ev 0.26229508196721313

PM7_Chemical_Potential_ev -5.1095

PM7_Electronigativity_ev 5.1095

PM7_Back_Donation_Energy_ev -0.953125

PM7_Electrophilicity_ev 3.423867573770492

OPENEYE_Name 1-[3-(2,4-dimethylthiazol-5-yl)-4-oxo-2~{H}-indeno[1,2-c]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea

SMILES c1cc-2c(c(c1)NC(=O)NN3CCN(CC3)C)C(=O)c4c2n[nH]c4c5c(nc(s5)C)C

Canonical_SMILES CN1CCN(CC1)NC(=O)Nc1cccc2c1C(=O)c1c2n[nH]c1c1sc(nc1C)C

InChI 1/C21H23N7O2S/c1-11-20(31-12(2)22-11)18-16-17(24-25-18)13-5-4-6-14(15(13)19(16)29)23-21(30)26-28-9-7-27(3)8-10-28/h4-6H,7-10H2,1-3H3,(H,24,25)(H2,23,26,30)/f/h23,25-26H

InChI_3D 1S/C21H23N7O2S/c1-11-20(31-12(2)22-11)18-16-17(24-25-18)13-5-4-6-14(15(13)19(16)29)23-21(30)26-28-9-7-27(3)8-10-28/h4-6H,7-10H2,1-3H3,(H,24,25)(H2,23,26,30)

AuxInfo 1/1/N:19,20,21,1,2,3,15,16,17,18,11,12,4,7,5,6,8,9,13,10,14,23,27,22,24,28,25,26,29,30,31/E:(7,8)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d3s5;s4s6;d6;s9;d10;;s5s6;;;;s15;s16;s11;s12;;d8;s11d12;s9s22;s15s16s21;s17s18;s7s14;s14s26;d13;d14;s10s12;s1;s2;s3;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s27;s28;/rC:.0051,1.0055,0;.8736,1.5067,0;;1.7426,.9967,0;1.7415,-.0079,0;3.2908,.4981,0;.8635,-.5043,0;2.6984,1.3061,0;4.2422,.8118,0;5.0537,.2275,0;5.055,-.7725,0;6.596,-.2669,0;2.6967,-.3194,0;-.013,-1.9982,0;-1.7763,-4.9934,0;-2.6332,-3.485,0;-.9024,-4.497,0;-1.7592,-2.9885,0;4.2475,-1.3624,0;7.596,-.2643,0;-3.5069,-4.9789,0;3.2838,2.1191,0;6.0086,-1.0782,0;4.2379,1.8138,0;-2.6374,-4.485,0;-.8895,-3.4921,0;.8565,-1.5043,0;-.02,-2.9982,0;3.0051,-1.2706,0;-.8755,-1.4921,0;6.0027,.5436,0;-.4273,1.2566,0;.8754,2.0067,0;-.4343,-.2478,0;-2.1011,-5.3736,0;-1.458,-5.379,0;-2.8013,-3.0141,0;-3.126,-3.5693,0;-.7356,-4.9683,0;-.4091,-4.4155,0;-1.4366,-2.6065,0;-2.0787,-2.6039,0;4.5425,-1.7661,0;3.9526,-.9587,0;3.8438,-1.6573,0;7.5947,.2357,0;7.5973,-.7643,0;8.096,-.263,0;-3.7539,-4.5441,0;-3.26,-5.4136,0;-3.9417,-5.2258,0;4.6411,2.1095,0;1.2877,-1.7573,0;.4112,-3.2512,0;

Duplicates DB07622_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07622_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07622_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07622_p0.sdf

Formula	C₂₁H₂₃N₇O₂S
MW	437.52
InChIKey	KRKQVGZXTNLQSV-PMIRNBOFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.985
PSA	134.49
MR	126.736
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.2963
PM7_Total_Energy_ev	-4957.8965
PM7_Electronic_Energy_ev	-41835.61596
PM7_Dipole_Debye	4.07069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.922
PM7_LUMO_Energy_ev	-1.297
PM7_COSMO_Area_square_ang	440.7
PM7_COSMO_Volue_cubic_ang	495.07
PM7_Electron_Affinity_ev	1.297
PM7_Ionization_Energy_ev	8.922
PM7_Energy_Gap_ev	7.625
PM7_Global_Hardness_ev	3.8125
PM7_Global_Softness_ev	0.26229508196721313
PM7_Chemical_Potential_ev	-5.1095
PM7_Electronigativity_ev	5.1095
PM7_Back_Donation_Energy_ev	-0.953125
PM7_Electrophilicity_ev	3.423867573770492
OPENEYE_Name	1-[3-(2,4-dimethylthiazol-5-yl)-4-oxo-2~{H}-indeno[1,2-c]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea
SMILES	c1cc-2c(c(c1)NC(=O)NN3CCN(CC3)C)C(=O)c4c2n[nH]c4c5c(nc(s5)C)C
Canonical_SMILES	CN1CCN(CC1)NC(=O)Nc1cccc2c1C(=O)c1c2n[nH]c1c1sc(nc1C)C
InChI	1/C21H23N7O2S/c1-11-20(31-12(2)22-11)18-16-17(24-25-18)13-5-4-6-14(15(13)19(16)29)23-21(30)26-28-9-7-27(3)8-10-28/h4-6H,7-10H2,1-3H3,(H,24,25)(H2,23,26,30)/f/h23,25-26H
InChI_3D	1S/C21H23N7O2S/c1-11-20(31-12(2)22-11)18-16-17(24-25-18)13-5-4-6-14(15(13)19(16)29)23-21(30)26-28-9-7-27(3)8-10-28/h4-6H,7-10H2,1-3H3,(H,24,25)(H2,23,26,30)
AuxInfo	1/1/N:19,20,21,1,2,3,15,16,17,18,11,12,4,7,5,6,8,9,13,10,14,23,27,22,24,28,25,26,29,30,31/E:(7,8)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d3s5;s4s6;d6;s9;d10;;s5s6;;;;s15;s16;s11;s12;;d8;s11d12;s9s22;s15s16s21;s17s18;s7s14;s14s26;d13;d14;s10s12;s1;s2;s3;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s27;s28;/rC:.0051,1.0055,0;.8736,1.5067,0;;1.7426,.9967,0;1.7415,-.0079,0;3.2908,.4981,0;.8635,-.5043,0;2.6984,1.3061,0;4.2422,.8118,0;5.0537,.2275,0;5.055,-.7725,0;6.596,-.2669,0;2.6967,-.3194,0;-.013,-1.9982,0;-1.7763,-4.9934,0;-2.6332,-3.485,0;-.9024,-4.497,0;-1.7592,-2.9885,0;4.2475,-1.3624,0;7.596,-.2643,0;-3.5069,-4.9789,0;3.2838,2.1191,0;6.0086,-1.0782,0;4.2379,1.8138,0;-2.6374,-4.485,0;-.8895,-3.4921,0;.8565,-1.5043,0;-.02,-2.9982,0;3.0051,-1.2706,0;-.8755,-1.4921,0;6.0027,.5436,0;-.4273,1.2566,0;.8754,2.0067,0;-.4343,-.2478,0;-2.1011,-5.3736,0;-1.458,-5.379,0;-2.8013,-3.0141,0;-3.126,-3.5693,0;-.7356,-4.9683,0;-.4091,-4.4155,0;-1.4366,-2.6065,0;-2.0787,-2.6039,0;4.5425,-1.7661,0;3.9526,-.9587,0;3.8438,-1.6573,0;7.5947,.2357,0;7.5973,-.7643,0;8.096,-.263,0;-3.7539,-4.5441,0;-3.26,-5.4136,0;-3.9417,-5.2258,0;4.6411,2.1095,0;1.2877,-1.7573,0;.4112,-3.2512,0;
Duplicates	DB07622_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07622_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07622_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07622_p0.sdf