CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11792_p0 (9504)

Formula C₂₆H₃₇N₅O₅S

MW 531.67

InChIKey MIJFNYMSCFYZNY-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.47

logP 3.408

PSA 129.14

MR 152.343

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.60505

PM7_Total_Energy_ev -6276.84158

PM7_Electronic_Energy_ev -62645.37449

PM7_Dipole_Debye 6.44092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.578

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 524.71

PM7_COSMO_Volue_cubic_ang 638.31

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 8.578

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -4.7295

PM7_Electronigativity_ev 4.7295

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 2.9060894179550476

OPENEYE_Name 5-ethyl-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxy-phenyl]-7-propyl-3~{H}-pyrrolo[3,2-d]pyrimidin-4-one

SMILES c1cc(cc(c1OCCC)c2nc3c(cn(c3c(=O)[nH]2)CC)CCC)S(=O)(=O)N4CCN(CC4)CCO

Canonical_SMILES CCCOc1ccc(cc1c1[nH]c(=O)c2c(n1)c(CCC)cn2CC)S(=O)(=O)N1CCN(CC1)CCO

InChI 1/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33)/f/h28H

InChI_3D 1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33)

AuxInfo 1/1/N:17,18,19,21,22,23,20,2,1,13,14,15,16,24,26,25,3,4,6,9,5,8,7,10,11,12,27,29,30,28,31,35,32,33,34,36,37/E:(10,11)(12,13)(34,35)/F:m/E:m/CRV:37.6/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4;s6;s1d5;s2d3;d7;s5;s10;;;s13;s14;;;;s6;s17s20;s18;s19;;s22;s24;s7d11;s4s10s23;s11s12;s13s14s24;s15s16;d12;;;s26;s8s25;s9s31d33d34;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s35;/rC:-4.4223,-1.6936,0;-5.2943,-1.1935,0;-4.4311,.3115,0;.592,.8148,0;-3.5591,-.1886,0;;-.9578,.3113,0;-3.5592,-1.1886,0;-5.3031,-.1884,0;-.9578,1.3184,0;-2.6938,.3126,0;-1.8258,1.8263,0;-7.9185,2.3116,0;-8.7816,.8068,0;-7.0467,1.8116,0;-7.9098,.3067,0;.9269,-2.8532,0;-2.6832,-4.6862,0;.6181,3.5315,0;.309,-.9511,0;.6179,-1.9021,0;-2.686,-3.6862,0;.309,2.5804,0;-9.6492,2.3043,0;-2.6889,-2.6862,0;-10.5166,2.8018,0;-1.8258,-.1853,0;0,1.6294,0;-2.6938,1.3184,0;-8.7817,1.8068,0;-7.038,.8066,0;-1.8258,2.8263,0;-6.6681,-.5583,0;-5.673,1.1766,0;-11.3841,3.2994,0;-2.6917,-1.6862,0;-6.1705,.3091,0;-4.4202,-2.1936,0;-5.7258,-1.446,0;-4.431,.8115,0;1.092,.8148,0;-8.2417,2.6931,0;-7.5986,2.6959,0;-8.9517,.3366,0;-9.2741,.8931,0;-6.8779,2.2822,0;-6.5537,1.728,0;-7.5888,-.0766,0;-8.2308,-.0766,0;.4514,-3.0077,0;1.4024,-2.6987,0;1.0814,-3.3288,0;-3.1832,-4.6876,0;-2.1832,-4.6847,0;-2.6817,-5.1862,0;1.0936,3.377,0;.1426,3.686,0;.7726,4.007,0;-.1666,-1.1056,0;.7845,-.7966,0;.1424,-2.0566,0;1.0935,-1.7477,0;-2.186,-3.6847,0;-3.186,-3.6876,0;.7846,2.4259,0;-.1665,2.735,0;-9.4004,2.738,0;-9.8979,1.8706,0;-2.1889,-2.6847,0;-3.1889,-2.6876,0;-10.7654,2.3681,0;-10.2679,3.2355,0;-3.1275,1.5671,0;-11.8164,3.0481,0;

Duplicates DB11792_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11792_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11792_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11792_p0.sdf

Formula	C₂₆H₃₇N₅O₅S
MW	531.67
InChIKey	MIJFNYMSCFYZNY-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.47
logP	3.408
PSA	129.14
MR	152.343
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.60505
PM7_Total_Energy_ev	-6276.84158
PM7_Electronic_Energy_ev	-62645.37449
PM7_Dipole_Debye	6.44092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.578
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	524.71
PM7_COSMO_Volue_cubic_ang	638.31
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	8.578
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-4.7295
PM7_Electronigativity_ev	4.7295
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	2.9060894179550476
OPENEYE_Name	5-ethyl-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxy-phenyl]-7-propyl-3~{H}-pyrrolo[3,2-d]pyrimidin-4-one
SMILES	c1cc(cc(c1OCCC)c2nc3c(cn(c3c(=O)[nH]2)CC)CCC)S(=O)(=O)N4CCN(CC4)CCO
Canonical_SMILES	CCCOc1ccc(cc1c1[nH]c(=O)c2c(n1)c(CCC)cn2CC)S(=O)(=O)N1CCN(CC1)CCO
InChI	1/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33)/f/h28H
InChI_3D	1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33)
AuxInfo	1/1/N:17,18,19,21,22,23,20,2,1,13,14,15,16,24,26,25,3,4,6,9,5,8,7,10,11,12,27,29,30,28,31,35,32,33,34,36,37/E:(10,11)(12,13)(34,35)/F:m/E:m/CRV:37.6/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4;s6;s1d5;s2d3;d7;s5;s10;;;s13;s14;;;;s6;s17s20;s18;s19;;s22;s24;s7d11;s4s10s23;s11s12;s13s14s24;s15s16;d12;;;s26;s8s25;s9s31d33d34;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s35;/rC:-4.4223,-1.6936,0;-5.2943,-1.1935,0;-4.4311,.3115,0;.592,.8148,0;-3.5591,-.1886,0;;-.9578,.3113,0;-3.5592,-1.1886,0;-5.3031,-.1884,0;-.9578,1.3184,0;-2.6938,.3126,0;-1.8258,1.8263,0;-7.9185,2.3116,0;-8.7816,.8068,0;-7.0467,1.8116,0;-7.9098,.3067,0;.9269,-2.8532,0;-2.6832,-4.6862,0;.6181,3.5315,0;.309,-.9511,0;.6179,-1.9021,0;-2.686,-3.6862,0;.309,2.5804,0;-9.6492,2.3043,0;-2.6889,-2.6862,0;-10.5166,2.8018,0;-1.8258,-.1853,0;0,1.6294,0;-2.6938,1.3184,0;-8.7817,1.8068,0;-7.038,.8066,0;-1.8258,2.8263,0;-6.6681,-.5583,0;-5.673,1.1766,0;-11.3841,3.2994,0;-2.6917,-1.6862,0;-6.1705,.3091,0;-4.4202,-2.1936,0;-5.7258,-1.446,0;-4.431,.8115,0;1.092,.8148,0;-8.2417,2.6931,0;-7.5986,2.6959,0;-8.9517,.3366,0;-9.2741,.8931,0;-6.8779,2.2822,0;-6.5537,1.728,0;-7.5888,-.0766,0;-8.2308,-.0766,0;.4514,-3.0077,0;1.4024,-2.6987,0;1.0814,-3.3288,0;-3.1832,-4.6876,0;-2.1832,-4.6847,0;-2.6817,-5.1862,0;1.0936,3.377,0;.1426,3.686,0;.7726,4.007,0;-.1666,-1.1056,0;.7845,-.7966,0;.1424,-2.0566,0;1.0935,-1.7477,0;-2.186,-3.6847,0;-3.186,-3.6876,0;.7846,2.4259,0;-.1665,2.735,0;-9.4004,2.738,0;-9.8979,1.8706,0;-2.1889,-2.6847,0;-3.1889,-2.6876,0;-10.7654,2.3681,0;-10.2679,3.2355,0;-3.1275,1.5671,0;-11.8164,3.0481,0;
Duplicates	DB11792_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11792_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11792_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11792_p0.sdf