CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07622_p7 (7102)

Formula C₂₁H₂₄N₇O₂S

MW 438.53

InChIKey KRKQVGZXTNLQSV-RJXUPWRVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 3.1992

PSA 135.69

MR 127.698

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 218.00271

PM7_Total_Energy_ev -4965.04484

PM7_Electronic_Energy_ev -42395.11573

PM7_Dipole_Debye 18.58814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.079

PM7_LUMO_Energy_ev -4.644

PM7_COSMO_Area_square_ang 440.47

PM7_COSMO_Volue_cubic_ang 498.45

PM7_Electron_Affinity_ev 4.644

PM7_Ionization_Energy_ev 11.079

PM7_Energy_Gap_ev 6.435

PM7_Global_Hardness_ev 3.2175

PM7_Global_Softness_ev 0.3108003108003108

PM7_Chemical_Potential_ev -7.8615

PM7_Electronigativity_ev 7.8615

PM7_Back_Donation_Energy_ev -0.804375

PM7_Electrophilicity_ev 9.604224125874126

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

SMILES c1cc-2c(c(c1)NC(=O)N[NH+]3CCN(CC3)C)C(=O)c4c2n[nH]c4c5c(nc(s5)C)C

Canonical_SMILES CN1CC[NH+](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)/p+1/fC21H24N7O2S/h23,25-26,28H/q+1

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)/p+1

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:55nCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-.0183,-2.7482,0;-3.7314,-1.9777,0;-4.0479,-3.6834,0;-2.7431,-2.161,0;-3.0596,-3.8667,0;4.2475,-1.3624,0;7.596,-.2643,0;-5.3621,-2.5573,0;3.2838,2.1191,0;6.0086,-1.0782,0;4.2379,1.8138,0;-4.3789,-2.7397,0;-2.4024,-3.1065,0;.8512,-2.2543,0;-.8808,-2.2421,0;3.0051,-1.2706,0;-.0253,-3.7482,0;6.0027,.5436,0;-.4273,1.2566,0;.8754,2.0067,0;-.4343,-.2478,0;-4.1626,-1.7246,0;-3.5566,-1.5092,0;-4.0528,-4.1833,0;-4.5412,-3.7649,0;-2.7396,-1.6611,0;-2.2503,-2.0767,0;-2.6299,-4.1223,0;-3.2357,-4.3347,0;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;-5.4533,-3.0489,0;-5.8537,-2.4661,0;-5.2709,-2.0657,0;4.6411,2.1095,0;1.2825,-2.5073,0;-.8773,-1.7421,0;-2.0852,-3.493,0;

Duplicates DB07622_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07622_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07622_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07622_p7.sdf

Formula	C₂₁H₂₄N₇O₂S
MW	438.53
InChIKey	KRKQVGZXTNLQSV-RJXUPWRVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	3.1992
PSA	135.69
MR	127.698
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	218.00271
PM7_Total_Energy_ev	-4965.04484
PM7_Electronic_Energy_ev	-42395.11573
PM7_Dipole_Debye	18.58814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.079
PM7_LUMO_Energy_ev	-4.644
PM7_COSMO_Area_square_ang	440.47
PM7_COSMO_Volue_cubic_ang	498.45
PM7_Electron_Affinity_ev	4.644
PM7_Ionization_Energy_ev	11.079
PM7_Energy_Gap_ev	6.435
PM7_Global_Hardness_ev	3.2175
PM7_Global_Softness_ev	0.3108003108003108
PM7_Chemical_Potential_ev	-7.8615
PM7_Electronigativity_ev	7.8615
PM7_Back_Donation_Energy_ev	-0.804375
PM7_Electrophilicity_ev	9.604224125874126
OPENEYE_Name	1-[3-(2,4-dimethylthiazol-5-yl)-4-oxo-2~{H}-indeno[1,2-c]pyrazol-5-yl]-3-(4-methylpiperazin-1-ium-1-yl)urea
SMILES	c1cc-2c(c(c1)NC(=O)N[NH+]3CCN(CC3)C)C(=O)c4c2n[nH]c4c5c(nc(s5)C)C
Canonical_SMILES	CN1CC[NH+](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)/p+1/fC21H24N7O2S/h23,25-26,28H/q+1
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)/p+1
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:55nCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-.0183,-2.7482,0;-3.7314,-1.9777,0;-4.0479,-3.6834,0;-2.7431,-2.161,0;-3.0596,-3.8667,0;4.2475,-1.3624,0;7.596,-.2643,0;-5.3621,-2.5573,0;3.2838,2.1191,0;6.0086,-1.0782,0;4.2379,1.8138,0;-4.3789,-2.7397,0;-2.4024,-3.1065,0;.8512,-2.2543,0;-.8808,-2.2421,0;3.0051,-1.2706,0;-.0253,-3.7482,0;6.0027,.5436,0;-.4273,1.2566,0;.8754,2.0067,0;-.4343,-.2478,0;-4.1626,-1.7246,0;-3.5566,-1.5092,0;-4.0528,-4.1833,0;-4.5412,-3.7649,0;-2.7396,-1.6611,0;-2.2503,-2.0767,0;-2.6299,-4.1223,0;-3.2357,-4.3347,0;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;-5.4533,-3.0489,0;-5.8537,-2.4661,0;-5.2709,-2.0657,0;4.6411,2.1095,0;1.2825,-2.5073,0;-.8773,-1.7421,0;-2.0852,-3.493,0;
Duplicates	DB07622_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07622_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07622_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07622_p7.sdf