CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07649_p7 (7134)

Formula C₁₉H₂₄N₅OS

MW 370.49

InChIKey DIGGNILBPCEZIV-WOCXIDDNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 2.9995

PSA 117.56

MR 111.001

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.52574

PM7_Total_Energy_ev -4053.95783

PM7_Electronic_Energy_ev -33386.29748

PM7_Dipole_Debye 13.73176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.155

PM7_LUMO_Energy_ev -3.536

PM7_COSMO_Area_square_ang 386.62

PM7_COSMO_Volue_cubic_ang 445.7

PM7_Electron_Affinity_ev 3.536

PM7_Ionization_Energy_ev 11.155

PM7_Energy_Gap_ev 7.619

PM7_Global_Hardness_ev 3.8095

PM7_Global_Softness_ev 0.262501640635254

PM7_Chemical_Potential_ev -7.3455

PM7_Electronigativity_ev 7.3455

PM7_Back_Donation_Energy_ev -0.952375

PM7_Electrophilicity_ev 7.081817856674104

OPENEYE_Name (1~{S},3~{R},4~{S})-1-[(4-amino-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-1-ium-3-ol

SMILES c1ccc(cc1)CSCC2C[NH+](CC2O)Cc3c[nH]c4c3ncnc4N

Canonical_SMILES O[C@H]1C[N@@H+](C[C@@H]1CSCc1ccccc1)Cc1c[nH]c2c1ncnc2N

InChI 1/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)/p+1/fC19H24N5OS/h24H,20H2/q+1

InChI_3D 1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)/p+1/t15-,16+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,17,13,14,18,19,7,8,9,15,16,10,11,12,24,22,20,21,23,25,26/E:(2,3)(4,5)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;d10;s11;;;s13;s14s15;s9;s8;s15;d7s10;s7d12;s6s11;s13s14s17;s12;s16;s18s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s22;s24;s24;s25;s23;/rC:-2.3469,-10.2416,0;-3.0159,-9.4983,0;-1.3675,-10.0396,0;-2.7023,-8.5433,0;-1.0539,-9.0845,0;.592,.8148,0;-2.6938,.3126,0;-1.7197,-8.3315,0;;-.9578,.3113,0;-.9578,1.3184,0;-1.8258,1.8263,0;-.1286,-2.8246,0;1.3497,-3.4868,0;-.2379,-3.8186,0;.6761,-4.228,0;.309,-.9511,0;-1.4078,-7.3814,0;-.7839,-5.4812,0;-1.8258,-.1853,0;-2.6938,1.3184,0;0,1.6294,0;.8497,-2.6154,0;-1.8258,2.8263,0;2.0879,-5.262,0;-1.0958,-6.4313,0;-2.5029,-10.7167,0;-3.5051,-9.6015,0;-1.0346,-10.4127,0;-3.0368,-8.1717,0;-.5642,-8.9835,0;1.092,.8148,0;-3.1265,.062,0;-.6286,-2.8232,0;-.1805,-2.3273,0;1.7552,-3.1942,0;1.6828,-3.8596,0;-.7266,-3.7127,0;.4248,-4.6602,0;.7845,-.7966,0;-.1666,-1.1056,0;-1.8828,-7.2255,0;-.9327,-7.5374,0;-.3088,-5.6372,0;-1.2589,-5.3253,0;.1545,2.1049,0;-2.2588,3.0763,0;-1.3928,3.0763,0;2.0337,-5.759,0;1.3067,-2.4127,0;

Duplicates DB07649_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07649_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07649_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07649_p7.sdf

Formula	C₁₉H₂₄N₅OS
MW	370.49
InChIKey	DIGGNILBPCEZIV-WOCXIDDNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	2.9995
PSA	117.56
MR	111.001
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.52574
PM7_Total_Energy_ev	-4053.95783
PM7_Electronic_Energy_ev	-33386.29748
PM7_Dipole_Debye	13.73176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.155
PM7_LUMO_Energy_ev	-3.536
PM7_COSMO_Area_square_ang	386.62
PM7_COSMO_Volue_cubic_ang	445.7
PM7_Electron_Affinity_ev	3.536
PM7_Ionization_Energy_ev	11.155
PM7_Energy_Gap_ev	7.619
PM7_Global_Hardness_ev	3.8095
PM7_Global_Softness_ev	0.262501640635254
PM7_Chemical_Potential_ev	-7.3455
PM7_Electronigativity_ev	7.3455
PM7_Back_Donation_Energy_ev	-0.952375
PM7_Electrophilicity_ev	7.081817856674104
OPENEYE_Name	(1~{S},3~{R},4~{S})-1-[(4-amino-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-1-ium-3-ol
SMILES	c1ccc(cc1)CSCC2C[NH+](CC2O)Cc3c[nH]c4c3ncnc4N
Canonical_SMILES	O[C@H]1C[N@@H+](C[C@@H]1CSCc1ccccc1)Cc1c[nH]c2c1ncnc2N
InChI	1/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)/p+1/fC19H24N5OS/h24H,20H2/q+1
InChI_3D	1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)/p+1/t15-,16+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,17,13,14,18,19,7,8,9,15,16,10,11,12,24,22,20,21,23,25,26/E:(2,3)(4,5)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;d10;s11;;;s13;s14s15;s9;s8;s15;d7s10;s7d12;s6s11;s13s14s17;s12;s16;s18s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s22;s24;s24;s25;s23;/rC:-2.3469,-10.2416,0;-3.0159,-9.4983,0;-1.3675,-10.0396,0;-2.7023,-8.5433,0;-1.0539,-9.0845,0;.592,.8148,0;-2.6938,.3126,0;-1.7197,-8.3315,0;;-.9578,.3113,0;-.9578,1.3184,0;-1.8258,1.8263,0;-.1286,-2.8246,0;1.3497,-3.4868,0;-.2379,-3.8186,0;.6761,-4.228,0;.309,-.9511,0;-1.4078,-7.3814,0;-.7839,-5.4812,0;-1.8258,-.1853,0;-2.6938,1.3184,0;0,1.6294,0;.8497,-2.6154,0;-1.8258,2.8263,0;2.0879,-5.262,0;-1.0958,-6.4313,0;-2.5029,-10.7167,0;-3.5051,-9.6015,0;-1.0346,-10.4127,0;-3.0368,-8.1717,0;-.5642,-8.9835,0;1.092,.8148,0;-3.1265,.062,0;-.6286,-2.8232,0;-.1805,-2.3273,0;1.7552,-3.1942,0;1.6828,-3.8596,0;-.7266,-3.7127,0;.4248,-4.6602,0;.7845,-.7966,0;-.1666,-1.1056,0;-1.8828,-7.2255,0;-.9327,-7.5374,0;-.3088,-5.6372,0;-1.2589,-5.3253,0;.1545,2.1049,0;-2.2588,3.0763,0;-1.3928,3.0763,0;2.0337,-5.759,0;1.3067,-2.4127,0;
Duplicates	DB07649_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07649_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07649_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07649_p7.sdf