CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14870_p0 (12082)

Formula C₂₉H₃₂N₆OS

MW 512.67

InChIKey ZIUDADZJCKGWKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 7

Number_Bonds 75

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.01

logP 4.4998

PSA 94.87

MR 153.736

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.32316

PM7_Total_Energy_ev -5581.47963

PM7_Electronic_Energy_ev -51697.26452

PM7_Dipole_Debye 5.51649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -0.742

PM7_COSMO_Area_square_ang 529.22

PM7_COSMO_Volue_cubic_ang 611.74

PM7_Electron_Affinity_ev 0.742

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -4.7025

PM7_Electronigativity_ev 4.7025

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 2.7917568804443884

OPENEYE_Name 2-(2-methylimidazo[2,1-b]thiazol-6-yl)-1-[2-[(1~{R})-5-(6-methylpyrimidin-4-yl)indan-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

SMILES c1cc2c(cc1c3cc(ncn3)C)CCC2N4CC5(C4)CCN(CC5)C(=O)Cc6cn7c(n6)sc(c7)C

Canonical_SMILES Cc1ncnc(c1)c1ccc2c(c1)CC[C@H]2N1CC2(C1)CCN(CC2)C(=O)Cc1nc2n(c1)cc(s2)C

InChI 1/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3

InChI_3D 1S/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3/t26-/m1/s1

AuxInfo 1/0/N:27,28,1,17,2,18,19,20,21,22,4,3,29,14,5,23,24,6,11,15,9,7,12,8,10,25,16,13,26,31,30,32,34,33,35,36,37/E:(7,8)(9,10)(16,17)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;s2;s3d8;d4s7;s4;d5;;;d14;;s9;s17;;;s19;s20;;;s8s18;s19s20s23s24;s11;s15;s12s16;d6s10;s6d11;s12d13;s5s13s14;s16s21s22;s23s24s25;d16;s13s15;s1;s2;s3;s4;s5;s6;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;/rC:7.6715,-1.0778,0;6.6659,-1.0836,0;7.6718,.6585,0;9.6757,-1.0766,0;-2.9972,1.8324,0;10.6782,.6597,0;8.1745,-.2067,0;6.1682,-.2097,0;6.6718,.6625,0;9.1745,-.2054,0;10.6757,-1.0754,0;-2.0024,1.7292,0;-2.3412,3.3116,0;-3.9511,3.4781,0;-3.5461,4.3925,0;-1,-.0014,0;5.998,1.411,0;5.0779,1.0014,0;1.5112,-.866,0;1.5112,.8716,0;.5056,-.866,0;.5056,.8716,0;2.7223,-.711,0;2.7223,.7111,0;5.1832,-.0001,0;2.0111,0,0;11.1744,-1.9422,0;-4.0477,5.2576,0;-1.5012,.8639,0;9.6733,.667,0;11.1794,-.2115,0;-1.5969,2.6434,0;-3.2065,2.8103,0;;3.4332,0,0;-1.4988,-.8681,0;-2.5514,4.2897,0;7.9228,-1.5101,0;6.4159,-1.5166,0;7.922,1.0913,0;9.4256,-1.5096,0;-3.3313,1.4604,0;10.9301,1.0916,0;-4.44,3.3732,0;5.748,1.844,0;6.4025,1.7048,0;4.5888,.8974,0;4.9234,1.4769,0;1.9811,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;3.0759,-1.0645,0;2.3688,-1.0646,0;2.3688,1.0647,0;3.0759,1.0646,0;5.1309,-.4973,0;10.741,-2.1915,0;11.4237,-2.3756,0;11.6077,-1.6928,0;-3.6151,5.5084,0;-4.4802,5.0068,0;-4.2985,5.6901,0;-1.0685,1.1145,0;-1.9339,.6133,0;

Duplicates DB14870_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14870_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14870_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14870_p0.sdf

Formula	C₂₉H₃₂N₆OS
MW	512.67
InChIKey	ZIUDADZJCKGWKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	7
Number_Bonds	75
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.01
logP	4.4998
PSA	94.87
MR	153.736
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.32316
PM7_Total_Energy_ev	-5581.47963
PM7_Electronic_Energy_ev	-51697.26452
PM7_Dipole_Debye	5.51649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-0.742
PM7_COSMO_Area_square_ang	529.22
PM7_COSMO_Volue_cubic_ang	611.74
PM7_Electron_Affinity_ev	0.742
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-4.7025
PM7_Electronigativity_ev	4.7025
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	2.7917568804443884
OPENEYE_Name	2-(2-methylimidazo[2,1-b]thiazol-6-yl)-1-[2-[(1~{R})-5-(6-methylpyrimidin-4-yl)indan-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILES	c1cc2c(cc1c3cc(ncn3)C)CCC2N4CC5(C4)CCN(CC5)C(=O)Cc6cn7c(n6)sc(c7)C
Canonical_SMILES	Cc1ncnc(c1)c1ccc2c(c1)CC[C@H]2N1CC2(C1)CCN(CC2)C(=O)Cc1nc2n(c1)cc(s2)C
InChI	1/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3
InChI_3D	1S/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3/t26-/m1/s1
AuxInfo	1/0/N:27,28,1,17,2,18,19,20,21,22,4,3,29,14,5,23,24,6,11,15,9,7,12,8,10,25,16,13,26,31,30,32,34,33,35,36,37/E:(7,8)(9,10)(16,17)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;s2;s3d8;d4s7;s4;d5;;;d14;;s9;s17;;;s19;s20;;;s8s18;s19s20s23s24;s11;s15;s12s16;d6s10;s6d11;s12d13;s5s13s14;s16s21s22;s23s24s25;d16;s13s15;s1;s2;s3;s4;s5;s6;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;/rC:7.6715,-1.0778,0;6.6659,-1.0836,0;7.6718,.6585,0;9.6757,-1.0766,0;-2.9972,1.8324,0;10.6782,.6597,0;8.1745,-.2067,0;6.1682,-.2097,0;6.6718,.6625,0;9.1745,-.2054,0;10.6757,-1.0754,0;-2.0024,1.7292,0;-2.3412,3.3116,0;-3.9511,3.4781,0;-3.5461,4.3925,0;-1,-.0014,0;5.998,1.411,0;5.0779,1.0014,0;1.5112,-.866,0;1.5112,.8716,0;.5056,-.866,0;.5056,.8716,0;2.7223,-.711,0;2.7223,.7111,0;5.1832,-.0001,0;2.0111,0,0;11.1744,-1.9422,0;-4.0477,5.2576,0;-1.5012,.8639,0;9.6733,.667,0;11.1794,-.2115,0;-1.5969,2.6434,0;-3.2065,2.8103,0;;3.4332,0,0;-1.4988,-.8681,0;-2.5514,4.2897,0;7.9228,-1.5101,0;6.4159,-1.5166,0;7.922,1.0913,0;9.4256,-1.5096,0;-3.3313,1.4604,0;10.9301,1.0916,0;-4.44,3.3732,0;5.748,1.844,0;6.4025,1.7048,0;4.5888,.8974,0;4.9234,1.4769,0;1.9811,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;3.0759,-1.0645,0;2.3688,-1.0646,0;2.3688,1.0647,0;3.0759,1.0646,0;5.1309,-.4973,0;10.741,-2.1915,0;11.4237,-2.3756,0;11.6077,-1.6928,0;-3.6151,5.5084,0;-4.4802,5.0068,0;-4.2985,5.6901,0;-1.0685,1.1145,0;-1.9339,.6133,0;
Duplicates	DB14870_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14870_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14870_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14870_p0.sdf