CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04673 (4991)

Formula C₂₆H₂₇ClN₆O₃S

MW 539.05

InChIKey JUUFKVAFKAKWRV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.49

logP 5.1913

PSA 120.53

MR 150.096

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.92991

PM7_Total_Energy_ev -6003.34604

PM7_Electronic_Energy_ev -56121.71717

PM7_Dipole_Debye 2.21098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev -1.657

PM7_COSMO_Area_square_ang 514.12

PM7_COSMO_Volue_cubic_ang 612.72

PM7_Electron_Affinity_ev 1.657

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 7.465

PM7_Global_Hardness_ev 3.7325

PM7_Global_Softness_ev 0.2679169457468185

PM7_Chemical_Potential_ev -5.3895

PM7_Electronigativity_ev 5.3895

PM7_Back_Donation_Energy_ev -0.933125

PM7_Electrophilicity_ev 3.8910529470864033

OPENEYE_Name [(2~{R},4~{S})-4-[(5-chloro-1~{H}-indol-2-yl)sulfonyl]-2-isobutyl-piperazin-1-yl]-[5-(4-pyridyl)pyrimidin-2-yl]methanone

SMILES c1cc(cc2c1[nH]c(c2)S(=O)(=O)N3CCN(C(C3)CC(C)C)C(=O)c4ncc(cn4)c5ccncc5)Cl

Canonical_SMILES CC(C[C@@H]1CN(CCN1C(=O)c1ncc(cn1)c1ccncc1)S(=O)(=O)c1cc2c([nH]1)ccc(c2)Cl)C

InChI 1/C26H27ClN6O3S/c1-17(2)11-22-16-32(37(35,36)24-13-19-12-21(27)3-4-23(19)31-24)9-10-33(22)26(34)25-29-14-20(15-30-25)18-5-7-28-8-6-18/h3-8,12-15,17,22,31H,9-11,16H2,1-2H3

InChI_3D 1S/C26H27ClN6O3S/c1-17(2)11-22-16-32(37(35,36)24-13-19-12-21(27)3-4-23(19)31-24)9-10-33(22)26(34)25-29-14-20(15-30-25)18-5-7-28-8-6-18/h3-8,12-15,17,22,31H,9-11,16H2,1-2H3/t22-/m1/s1

AuxInfo 1/0/N:23,24,2,1,3,4,7,8,20,19,25,5,6,9,10,21,26,12,11,13,15,22,14,16,17,18,37,27,28,29,30,32,31,33,34,35,36/E:(1,2)(5,6)(7,8)(14,15)(29,30)(35,36)/CRV:37.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;;;s5s6;s3d4;d9s10s12;s1d11;s2d5;d6;;s17;;s19;;s21;;;s22;s23s24s25;s7d8;s9d17;d10s17;s14s16;s18s19s22;s20s21;d18;;;s16s32d34d35;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s30;/rC:.868,1.5138,0;0,1.0058,0;11.3096,3.9574,0;9.8107,4.8312,0;.868,-.4978,0;2.6938,-.3125,0;11.8159,4.8258,0;10.317,5.6996,0;8.8009,3.1034,0;10.3011,2.2318,0;1.736,-.0012,0;10.3096,3.9645,0;9.806,3.1006,0;1.736,1.0058,0;;3.2858,.5023,0;8.7959,1.3686,0;8.296,.5026,0;6.7884,1.3699,0;5.7833,1.3698,0;5.7834,-.365,0;6.7885,-.3649,0;7.2904,-3.2477,0;6.1305,-4.0567,0;6.4814,-2.0877,0;6.306,-3.0722,0;11.3221,5.7013,0;8.2909,2.2375,0;9.801,1.3658,0;2.6938,1.3169,0;7.296,.5025,0;5.2858,.5024,0;8.796,-.3634,0;4.2857,1.5024,0;4.2859,-.4976,0;4.2858,.5024,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;11.5572,3.523,0;9.3107,4.8326,0;.8677,-.9978,0;2.8483,-.788,0;12.3159,4.8222,0;10.0675,6.1329,0;8.5533,3.5379,0;10.8011,2.2304,0;6.7006,1.8621,0;7.2576,1.5427,0;5.3132,1.54,0;5.8697,1.8623,0;5.8698,-.8574,0;5.3133,-.5351,0;7.2577,-.5377,0;7.2027,-3.74,0;7.3782,-2.7555,0;7.7827,-3.3355,0;6.6227,-4.1444,0;5.6382,-3.969,0;6.0427,-4.5489,0;6.9737,-2.1755,0;5.9892,-2,0;5.8137,-2.9845,0;2.8483,1.7924,0;

Duplicates DB04673

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04673.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04673.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04673.sdf

Formula	C₂₆H₂₇ClN₆O₃S
MW	539.05
InChIKey	JUUFKVAFKAKWRV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.49
logP	5.1913
PSA	120.53
MR	150.096
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.92991
PM7_Total_Energy_ev	-6003.34604
PM7_Electronic_Energy_ev	-56121.71717
PM7_Dipole_Debye	2.21098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	-1.657
PM7_COSMO_Area_square_ang	514.12
PM7_COSMO_Volue_cubic_ang	612.72
PM7_Electron_Affinity_ev	1.657
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	7.465
PM7_Global_Hardness_ev	3.7325
PM7_Global_Softness_ev	0.2679169457468185
PM7_Chemical_Potential_ev	-5.3895
PM7_Electronigativity_ev	5.3895
PM7_Back_Donation_Energy_ev	-0.933125
PM7_Electrophilicity_ev	3.8910529470864033
OPENEYE_Name	[(2~{R},4~{S})-4-[(5-chloro-1~{H}-indol-2-yl)sulfonyl]-2-isobutyl-piperazin-1-yl]-[5-(4-pyridyl)pyrimidin-2-yl]methanone
SMILES	c1cc(cc2c1[nH]c(c2)S(=O)(=O)N3CCN(C(C3)CC(C)C)C(=O)c4ncc(cn4)c5ccncc5)Cl
Canonical_SMILES	CC(C[C@@H]1CN(CCN1C(=O)c1ncc(cn1)c1ccncc1)S(=O)(=O)c1cc2c([nH]1)ccc(c2)Cl)C
InChI	1/C26H27ClN6O3S/c1-17(2)11-22-16-32(37(35,36)24-13-19-12-21(27)3-4-23(19)31-24)9-10-33(22)26(34)25-29-14-20(15-30-25)18-5-7-28-8-6-18/h3-8,12-15,17,22,31H,9-11,16H2,1-2H3
InChI_3D	1S/C26H27ClN6O3S/c1-17(2)11-22-16-32(37(35,36)24-13-19-12-21(27)3-4-23(19)31-24)9-10-33(22)26(34)25-29-14-20(15-30-25)18-5-7-28-8-6-18/h3-8,12-15,17,22,31H,9-11,16H2,1-2H3/t22-/m1/s1
AuxInfo	1/0/N:23,24,2,1,3,4,7,8,20,19,25,5,6,9,10,21,26,12,11,13,15,22,14,16,17,18,37,27,28,29,30,32,31,33,34,35,36/E:(1,2)(5,6)(7,8)(14,15)(29,30)(35,36)/CRV:37.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;;;s5s6;s3d4;d9s10s12;s1d11;s2d5;d6;;s17;;s19;;s21;;;s22;s23s24s25;s7d8;s9d17;d10s17;s14s16;s18s19s22;s20s21;d18;;;s16s32d34d35;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s30;/rC:.868,1.5138,0;0,1.0058,0;11.3096,3.9574,0;9.8107,4.8312,0;.868,-.4978,0;2.6938,-.3125,0;11.8159,4.8258,0;10.317,5.6996,0;8.8009,3.1034,0;10.3011,2.2318,0;1.736,-.0012,0;10.3096,3.9645,0;9.806,3.1006,0;1.736,1.0058,0;;3.2858,.5023,0;8.7959,1.3686,0;8.296,.5026,0;6.7884,1.3699,0;5.7833,1.3698,0;5.7834,-.365,0;6.7885,-.3649,0;7.2904,-3.2477,0;6.1305,-4.0567,0;6.4814,-2.0877,0;6.306,-3.0722,0;11.3221,5.7013,0;8.2909,2.2375,0;9.801,1.3658,0;2.6938,1.3169,0;7.296,.5025,0;5.2858,.5024,0;8.796,-.3634,0;4.2857,1.5024,0;4.2859,-.4976,0;4.2858,.5024,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;11.5572,3.523,0;9.3107,4.8326,0;.8677,-.9978,0;2.8483,-.788,0;12.3159,4.8222,0;10.0675,6.1329,0;8.5533,3.5379,0;10.8011,2.2304,0;6.7006,1.8621,0;7.2576,1.5427,0;5.3132,1.54,0;5.8697,1.8623,0;5.8698,-.8574,0;5.3133,-.5351,0;7.2577,-.5377,0;7.2027,-3.74,0;7.3782,-2.7555,0;7.7827,-3.3355,0;6.6227,-4.1444,0;5.6382,-3.969,0;6.0427,-4.5489,0;6.9737,-2.1755,0;5.9892,-2,0;5.8137,-2.9845,0;2.8483,1.7924,0;
Duplicates	DB04673
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04673.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04673.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04673.sdf