CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15499 (12501)

Formula C₂₀H₂₇N₇O₃S

MW 445.54

InChIKey BGLPECHZZQDNCD-PJXJJTHHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 3.2951

PSA 141.93

MR 126.507

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.89999

PM7_Total_Energy_ev -5185.7712

PM7_Electronic_Energy_ev -43657.61885

PM7_Dipole_Debye 5.55252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.994

PM7_LUMO_Energy_ev -0.696

PM7_COSMO_Area_square_ang 448.24

PM7_COSMO_Volue_cubic_ang 515.53

PM7_Electron_Affinity_ev 0.696

PM7_Ionization_Energy_ev 7.994

PM7_Energy_Gap_ev 7.298

PM7_Global_Hardness_ev 3.649

PM7_Global_Softness_ev 0.2740476842970677

PM7_Chemical_Potential_ev -4.345

PM7_Electronigativity_ev 4.345

PM7_Back_Donation_Energy_ev -0.91225

PM7_Electrophilicity_ev 2.586876541518224

OPENEYE_Name 4-(cyclopropylamino)-2-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

SMILES c1cc(ccc1N2CCN(CC2)S(=O)(=O)CC)Nc3ncc(c(n3)NC4CC4)C(=O)N

Canonical_SMILES CCS(=O)(=O)N1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)NC1CC1)C(=O)N

InChI 1/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)/f/h23-24H,21H2

InChI_3D 1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)

AuxInfo 1/1/N:19,20,12,13,3,4,1,2,14,15,16,17,5,18,8,7,6,11,9,10,25,21,27,26,22,23,24,28,29,30,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)(29,30)/F:m/E:m/CRV:31.6/rA:58nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s6;;s6;;s12;;;s14;s15;s12s13;;s19;s5d10;d9s10;s7s14s15;s16s17;s11;s8s10;s9s18;d11;;;s20s24d29d30;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s25;s25;s26;s27;/rC:1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;3.4741,3.0078,0;0,1.0051,0;;2.611,4.513,0;2.6052,2.5026,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;1.3914,-2.9393,0;2.3763,-2.766,0;3.4827,6.0081,0;1.7479,6.0131,0;3.4856,7.0132,0;1.7508,7.0182,0;1.7334,-1.9976,0;2.6283,10.5232,0;2.6254,9.5232,0;.8674,1.5126,0;1.7348,0,0;2.6139,5.513,0;2.6197,7.5232,0;-1.732,-.0024,0;2.6023,1.5026,0;.8674,-1.4976,0;-.864,-1.5012,0;1.6226,8.5261,0;3.6226,8.5203,0;2.6226,8.5232,0;1.3101,4.2699,0;3.9104,4.2624,0;1.3047,2.7653,0;3.9071,2.7578,0;-.4337,1.2538,0;1.3914,-3.4393,0;.899,-2.8527,0;2.8096,-2.5165,0;2.547,-3.236,0;3.6515,5.5374,0;3.9754,6.093,0;1.2557,6.1009,0;1.5764,5.5434,0;3.9776,6.924,0;3.6598,7.4818,0;1.5793,7.4879,0;1.2583,6.9318,0;2.0551,-1.6148,0;3.1283,10.5217,0;2.1283,10.5246,0;2.6298,11.0232,0;2.1254,9.5246,0;3.1254,9.5217,0;-1.7327,.4976,0;-2.1647,-.253,0;3.0346,1.2513,0;.4344,-1.7476,0;

Duplicates DB15499

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15499.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15499.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15499.sdf

Formula	C₂₀H₂₇N₇O₃S
MW	445.54
InChIKey	BGLPECHZZQDNCD-PJXJJTHHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	3.2951
PSA	141.93
MR	126.507
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.89999
PM7_Total_Energy_ev	-5185.7712
PM7_Electronic_Energy_ev	-43657.61885
PM7_Dipole_Debye	5.55252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.994
PM7_LUMO_Energy_ev	-0.696
PM7_COSMO_Area_square_ang	448.24
PM7_COSMO_Volue_cubic_ang	515.53
PM7_Electron_Affinity_ev	0.696
PM7_Ionization_Energy_ev	7.994
PM7_Energy_Gap_ev	7.298
PM7_Global_Hardness_ev	3.649
PM7_Global_Softness_ev	0.2740476842970677
PM7_Chemical_Potential_ev	-4.345
PM7_Electronigativity_ev	4.345
PM7_Back_Donation_Energy_ev	-0.91225
PM7_Electrophilicity_ev	2.586876541518224
OPENEYE_Name	4-(cyclopropylamino)-2-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILES	c1cc(ccc1N2CCN(CC2)S(=O)(=O)CC)Nc3ncc(c(n3)NC4CC4)C(=O)N
Canonical_SMILES	CCS(=O)(=O)N1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)NC1CC1)C(=O)N
InChI	1/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)/f/h23-24H,21H2
InChI_3D	1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)
AuxInfo	1/1/N:19,20,12,13,3,4,1,2,14,15,16,17,5,18,8,7,6,11,9,10,25,21,27,26,22,23,24,28,29,30,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)(29,30)/F:m/E:m/CRV:31.6/rA:58nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s6;;s6;;s12;;;s14;s15;s12s13;;s19;s5d10;d9s10;s7s14s15;s16s17;s11;s8s10;s9s18;d11;;;s20s24d29d30;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s25;s25;s26;s27;/rC:1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;3.4741,3.0078,0;0,1.0051,0;;2.611,4.513,0;2.6052,2.5026,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;1.3914,-2.9393,0;2.3763,-2.766,0;3.4827,6.0081,0;1.7479,6.0131,0;3.4856,7.0132,0;1.7508,7.0182,0;1.7334,-1.9976,0;2.6283,10.5232,0;2.6254,9.5232,0;.8674,1.5126,0;1.7348,0,0;2.6139,5.513,0;2.6197,7.5232,0;-1.732,-.0024,0;2.6023,1.5026,0;.8674,-1.4976,0;-.864,-1.5012,0;1.6226,8.5261,0;3.6226,8.5203,0;2.6226,8.5232,0;1.3101,4.2699,0;3.9104,4.2624,0;1.3047,2.7653,0;3.9071,2.7578,0;-.4337,1.2538,0;1.3914,-3.4393,0;.899,-2.8527,0;2.8096,-2.5165,0;2.547,-3.236,0;3.6515,5.5374,0;3.9754,6.093,0;1.2557,6.1009,0;1.5764,5.5434,0;3.9776,6.924,0;3.6598,7.4818,0;1.5793,7.4879,0;1.2583,6.9318,0;2.0551,-1.6148,0;3.1283,10.5217,0;2.1283,10.5246,0;2.6298,11.0232,0;2.1254,9.5246,0;3.1254,9.5217,0;-1.7327,.4976,0;-2.1647,-.253,0;3.0346,1.2513,0;.4344,-1.7476,0;
Duplicates	DB15499
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15499.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15499.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15499.sdf