CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01888_p0 (2125)

Formula C₂₃H₃₃N₇O₂S

MW 471.62

InChIKey MDIWBYRNTPTYQI-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 5.4555

PSA 126.03

MR 131.842

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.22506

PM7_Total_Energy_ev -5340.29443

PM7_Electronic_Energy_ev -49385.87128

PM7_Dipole_Debye 5.39815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 481.63

PM7_COSMO_Volue_cubic_ang 572.61

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 7.557

PM7_Global_Hardness_ev 3.7785

PM7_Global_Softness_ev 0.2646552864893476

PM7_Chemical_Potential_ev -4.7155

PM7_Electronigativity_ev 4.7155

PM7_Back_Donation_Energy_ev -0.944625

PM7_Electrophilicity_ev 2.942429568611883

OPENEYE_Name 4-[[5-[(4-aminocyclohexyl)amino]-3-isopropyl-pyrazolo[1,5-a]pyrimidin-7-yl]amino]-~{N},~{N}-dimethyl-benzenesulfonamide

SMILES c1cc(ccc1Nc2cc(nc3n2ncc3C(C)C)NC4CCC(CC4)N)S(=O)(=O)N(C)C

Canonical_SMILES N[C@@H]1CC[C@H](CC1)Nc1cc(Nc2ccc(cc2)S(=O)(=O)N(C)C)n2c(n1)c(cn2)C(C)C

InChI 1/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)/f/h26H

InChI_3D 1S/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)/t16-,17-

AuxInfo 1/1/N:19,20,21,22,13,14,15,16,1,2,3,4,10,5,23,17,18,7,8,6,12,11,9,27,24,29,28,25,30,26,31,32,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(31,32)/F:m/E:m/CRV:33.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d6;;d10;s10;;;s13;s14;s13s14;s15s16;;;;;s6s19s20;d5;s9d12;s9s11s24;s17;s7s11;s12s18;s21s22;;;s8s30d31d32;s1;s2;s3;s4;s5;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s27;s27;s28;s29;/rC:.0049,3.0079,0;-.8626,1.5054,0;-.8657,3.5105,0;-1.7332,2.008,0;3.2858,-.5036,0;2.6938,-1.3184,0;.002,2.0079,0;-1.7391,3.0131,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-3.7176,-1.7557,0;-4.0246,-.0481,0;-2.7283,-1.5778,0;-3.0353,.1298,0;-4.3608,-.9899,0;-2.3821,-.6341,0;2.2834,-3.2917,0;4.1856,-2.6738,0;-3.4711,5.0131,0;-4.3372,3.5131,0;3.2345,-2.9828,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-5.8801,-.1215,0;.868,1.5079,0;-.8653,-1.507,0;-3.4711,4.0131,0;-2.1051,4.3791,0;-3.1051,2.6471,0;-2.6051,3.5131,0;.4383,3.2573,0;-.8619,1.0054,0;-.8642,4.0105,0;-2.1654,1.7567,0;3.7858,-.5036,0;-.4337,.2487,0;-4.1503,-2.0063,0;-3.5455,-2.2251,0;-4.0268,.4519,0;-4.5175,.0362,0;-2.7276,-2.0778,0;-2.2359,-1.6649,0;-2.6041,.383,0;-3.2088,.5988,0;-4.6812,-1.3737,0;-2.0627,-.2494,0;2.1289,-2.8162,0;2.4379,-3.7673,0;1.8079,-3.4462,0;4.3401,-3.1493,0;4.0311,-2.1983,0;4.6611,-2.5193,0;-2.9711,5.0131,0;-3.9711,5.0131,0;-3.4711,5.5131,0;-4.0872,3.0801,0;-4.5872,3.9461,0;-4.7702,3.2631,0;3.389,-3.4583,0;-5.8823,.3785,0;-6.312,-.3734,0;1.301,1.7579,0;-.8646,-2.007,0;

Duplicates DB01888_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01888_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01888_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01888_p0.sdf

Formula	C₂₃H₃₃N₇O₂S
MW	471.62
InChIKey	MDIWBYRNTPTYQI-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	5.4555
PSA	126.03
MR	131.842
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.22506
PM7_Total_Energy_ev	-5340.29443
PM7_Electronic_Energy_ev	-49385.87128
PM7_Dipole_Debye	5.39815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	481.63
PM7_COSMO_Volue_cubic_ang	572.61
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	7.557
PM7_Global_Hardness_ev	3.7785
PM7_Global_Softness_ev	0.2646552864893476
PM7_Chemical_Potential_ev	-4.7155
PM7_Electronigativity_ev	4.7155
PM7_Back_Donation_Energy_ev	-0.944625
PM7_Electrophilicity_ev	2.942429568611883
OPENEYE_Name	4-[[5-[(4-aminocyclohexyl)amino]-3-isopropyl-pyrazolo[1,5-a]pyrimidin-7-yl]amino]-~{N},~{N}-dimethyl-benzenesulfonamide
SMILES	c1cc(ccc1Nc2cc(nc3n2ncc3C(C)C)NC4CCC(CC4)N)S(=O)(=O)N(C)C
Canonical_SMILES	N[C@@H]1CC[C@H](CC1)Nc1cc(Nc2ccc(cc2)S(=O)(=O)N(C)C)n2c(n1)c(cn2)C(C)C
InChI	1/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)/f/h26H
InChI_3D	1S/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)/t16-,17-
AuxInfo	1/1/N:19,20,21,22,13,14,15,16,1,2,3,4,10,5,23,17,18,7,8,6,12,11,9,27,24,29,28,25,30,26,31,32,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(31,32)/F:m/E:m/CRV:33.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d6;;d10;s10;;;s13;s14;s13s14;s15s16;;;;;s6s19s20;d5;s9d12;s9s11s24;s17;s7s11;s12s18;s21s22;;;s8s30d31d32;s1;s2;s3;s4;s5;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s27;s27;s28;s29;/rC:.0049,3.0079,0;-.8626,1.5054,0;-.8657,3.5105,0;-1.7332,2.008,0;3.2858,-.5036,0;2.6938,-1.3184,0;.002,2.0079,0;-1.7391,3.0131,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-3.7176,-1.7557,0;-4.0246,-.0481,0;-2.7283,-1.5778,0;-3.0353,.1298,0;-4.3608,-.9899,0;-2.3821,-.6341,0;2.2834,-3.2917,0;4.1856,-2.6738,0;-3.4711,5.0131,0;-4.3372,3.5131,0;3.2345,-2.9828,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-5.8801,-.1215,0;.868,1.5079,0;-.8653,-1.507,0;-3.4711,4.0131,0;-2.1051,4.3791,0;-3.1051,2.6471,0;-2.6051,3.5131,0;.4383,3.2573,0;-.8619,1.0054,0;-.8642,4.0105,0;-2.1654,1.7567,0;3.7858,-.5036,0;-.4337,.2487,0;-4.1503,-2.0063,0;-3.5455,-2.2251,0;-4.0268,.4519,0;-4.5175,.0362,0;-2.7276,-2.0778,0;-2.2359,-1.6649,0;-2.6041,.383,0;-3.2088,.5988,0;-4.6812,-1.3737,0;-2.0627,-.2494,0;2.1289,-2.8162,0;2.4379,-3.7673,0;1.8079,-3.4462,0;4.3401,-3.1493,0;4.0311,-2.1983,0;4.6611,-2.5193,0;-2.9711,5.0131,0;-3.9711,5.0131,0;-3.4711,5.5131,0;-4.0872,3.0801,0;-4.5872,3.9461,0;-4.7702,3.2631,0;3.389,-3.4583,0;-5.8823,.3785,0;-6.312,-.3734,0;1.301,1.7579,0;-.8646,-2.007,0;
Duplicates	DB01888_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01888_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01888_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01888_p0.sdf