CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17159_p7 (13380)

Formula C₂₅H₂₆BrN₆O₂

MW 522.42

InChIKey SXWMIXPJPNCXQQ-IMYHHWBTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.38

logP 5.4207

PSA 96.37

MR 142.919

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.32547

PM7_Total_Energy_ev -5344.68494

PM7_Electronic_Energy_ev -50750.16694

PM7_Dipole_Debye 18.2138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.797

PM7_LUMO_Energy_ev -3.871

PM7_COSMO_Area_square_ang 445.56

PM7_COSMO_Volue_cubic_ang 572.12

PM7_Electron_Affinity_ev 3.871

PM7_Ionization_Energy_ev 10.797

PM7_Energy_Gap_ev 6.926

PM7_Global_Hardness_ev 3.463

PM7_Global_Softness_ev 0.28876696505919724

PM7_Chemical_Potential_ev -7.334

PM7_Electronigativity_ev 7.334

PM7_Back_Donation_Energy_ev -0.86575

PM7_Electrophilicity_ev 7.766034652035807

OPENEYE_Name 8-bromo-2-[(1-methylpiperidin-1-ium-4-yl)amino]-4-(4-phenoxyanilino)-6~{H}-pyrido[4,3-d]pyrimidin-5-one

SMILES c1ccc(cc1)Oc2ccc(cc2)Nc3c4c(c(c[nH]c4=O)Br)nc(n3)NC5CC[NH+](CC5)C

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)Nc1nc(Nc2ccc(cc2)Oc2ccccc2)c2c(n1)c(Br)c[nH]c2=O

InChI 1/C25H25BrN6O2/c1-32-13-11-17(12-14-32)29-25-30-22-20(26)15-27-24(33)21(22)23(31-25)28-16-7-9-19(10-8-16)34-18-5-3-2-4-6-18/h2-10,15,17H,11-14H2,1H3,(H,27,33)(H2,28,29,30,31)/p+1/fC25H26BrN6O2/h27-29,32H/q+1

InChI_3D 1S/C25H25BrN6O2/c1-32-13-11-17(12-14-32)29-25-30-22-20(26)15-27-24(33)21(22)23(31-25)28-16-7-9-19(10-8-16)34-18-5-3-2-4-6-18/h2-10,15,17H,11-14H2,1H3,(H,27,33)(H2,28,29,30,31)/p+1

AuxInfo 1/1/N:25,1,2,3,6,7,4,5,8,9,20,21,22,23,17,11,24,12,13,19,10,14,15,18,16,34,28,30,31,26,27,29,32,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;d6s7;s8d9;d10;s10;;;s10;s14d17;;;s20;s21;s20s21;;s14d16;d15s16;s17s18;s22s23s25;s11s15;s16s24;d18;s12s13;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s28;s30;s31;s29;/rC:-5.8618,3.3885,0;-4.9972,2.886,0;-5.8647,4.3885,0;.0048,4.0135,0;-.8627,2.511,0;-4.1267,3.3886,0;-4.9942,4.8911,0;-.8658,4.5161,0;-1.7333,3.0136,0;1.7358,1.0057,0;.0019,3.0135,0;-4.1208,4.3937,0;-1.7392,4.0187,0;1.7371,0,0;.8679,1.5135,0;;3.4748,.0022,0;2.6012,1.5124,0;2.6038,-.4989,0;-2.373,.7652,0;-2.0709,-.9433,0;-3.3628,.5902,0;-3.0608,-1.1183,0;-1.732,-.0025,0;-5.226,.5248,0;.8679,-.4978,0;0,1.0057,0;3.4735,1.0079,0;-3.7117,-.3525,0;.8679,2.5135,0;-.8653,-.5012,0;2.5985,2.5124,0;-3.2547,4.8937,0;2.6037,-1.4989,0;-6.2948,3.1385,0;-4.9979,2.386,0;-6.2981,4.6379,0;.4382,4.2629,0;-.862,2.011,0;-3.6944,3.1373,0;-4.9957,5.3911,0;-.8643,5.0161,0;-2.1655,2.7623,0;3.9078,-.2479,0;-1.9396,1.0145,0;-2.5437,1.2351,0;-2.0702,-1.4433,0;-1.5783,-1.029,0;-3.3621,1.0902,0;-3.8549,.6787,0;-3.4927,-1.3702,0;-2.8886,-1.5878,0;-1.4105,.3804,0;-4.9753,.9575,0;-5.4766,.0922,0;-5.6586,.7755,0;3.9064,1.258,0;1.3009,2.7635,0;-.8646,-1.0012,0;-4.0322,-.7363,0;

Duplicates DB17159_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17159_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17159_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17159_p7.sdf

Formula	C₂₅H₂₆BrN₆O₂
MW	522.42
InChIKey	SXWMIXPJPNCXQQ-IMYHHWBTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.38
logP	5.4207
PSA	96.37
MR	142.919
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.32547
PM7_Total_Energy_ev	-5344.68494
PM7_Electronic_Energy_ev	-50750.16694
PM7_Dipole_Debye	18.2138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.797
PM7_LUMO_Energy_ev	-3.871
PM7_COSMO_Area_square_ang	445.56
PM7_COSMO_Volue_cubic_ang	572.12
PM7_Electron_Affinity_ev	3.871
PM7_Ionization_Energy_ev	10.797
PM7_Energy_Gap_ev	6.926
PM7_Global_Hardness_ev	3.463
PM7_Global_Softness_ev	0.28876696505919724
PM7_Chemical_Potential_ev	-7.334
PM7_Electronigativity_ev	7.334
PM7_Back_Donation_Energy_ev	-0.86575
PM7_Electrophilicity_ev	7.766034652035807
OPENEYE_Name	8-bromo-2-[(1-methylpiperidin-1-ium-4-yl)amino]-4-(4-phenoxyanilino)-6~{H}-pyrido[4,3-d]pyrimidin-5-one
SMILES	c1ccc(cc1)Oc2ccc(cc2)Nc3c4c(c(c[nH]c4=O)Br)nc(n3)NC5CC[NH+](CC5)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)Nc1nc(Nc2ccc(cc2)Oc2ccccc2)c2c(n1)c(Br)c[nH]c2=O
InChI	1/C25H25BrN6O2/c1-32-13-11-17(12-14-32)29-25-30-22-20(26)15-27-24(33)21(22)23(31-25)28-16-7-9-19(10-8-16)34-18-5-3-2-4-6-18/h2-10,15,17H,11-14H2,1H3,(H,27,33)(H2,28,29,30,31)/p+1/fC25H26BrN6O2/h27-29,32H/q+1
InChI_3D	1S/C25H25BrN6O2/c1-32-13-11-17(12-14-32)29-25-30-22-20(26)15-27-24(33)21(22)23(31-25)28-16-7-9-19(10-8-16)34-18-5-3-2-4-6-18/h2-10,15,17H,11-14H2,1H3,(H,27,33)(H2,28,29,30,31)/p+1
AuxInfo	1/1/N:25,1,2,3,6,7,4,5,8,9,20,21,22,23,17,11,24,12,13,19,10,14,15,18,16,34,28,30,31,26,27,29,32,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;d6s7;s8d9;d10;s10;;;s10;s14d17;;;s20;s21;s20s21;;s14d16;d15s16;s17s18;s22s23s25;s11s15;s16s24;d18;s12s13;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s28;s30;s31;s29;/rC:-5.8618,3.3885,0;-4.9972,2.886,0;-5.8647,4.3885,0;.0048,4.0135,0;-.8627,2.511,0;-4.1267,3.3886,0;-4.9942,4.8911,0;-.8658,4.5161,0;-1.7333,3.0136,0;1.7358,1.0057,0;.0019,3.0135,0;-4.1208,4.3937,0;-1.7392,4.0187,0;1.7371,0,0;.8679,1.5135,0;;3.4748,.0022,0;2.6012,1.5124,0;2.6038,-.4989,0;-2.373,.7652,0;-2.0709,-.9433,0;-3.3628,.5902,0;-3.0608,-1.1183,0;-1.732,-.0025,0;-5.226,.5248,0;.8679,-.4978,0;0,1.0057,0;3.4735,1.0079,0;-3.7117,-.3525,0;.8679,2.5135,0;-.8653,-.5012,0;2.5985,2.5124,0;-3.2547,4.8937,0;2.6037,-1.4989,0;-6.2948,3.1385,0;-4.9979,2.386,0;-6.2981,4.6379,0;.4382,4.2629,0;-.862,2.011,0;-3.6944,3.1373,0;-4.9957,5.3911,0;-.8643,5.0161,0;-2.1655,2.7623,0;3.9078,-.2479,0;-1.9396,1.0145,0;-2.5437,1.2351,0;-2.0702,-1.4433,0;-1.5783,-1.029,0;-3.3621,1.0902,0;-3.8549,.6787,0;-3.4927,-1.3702,0;-2.8886,-1.5878,0;-1.4105,.3804,0;-4.9753,.9575,0;-5.4766,.0922,0;-5.6586,.7755,0;3.9064,1.258,0;1.3009,2.7635,0;-.8646,-1.0012,0;-4.0322,-.7363,0;
Duplicates	DB17159_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17159_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17159_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17159_p7.sdf