CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17159_p0 (13379)

Formula C₂₅H₂₅BrN₆O₂

MW 521.42

InChIKey SXWMIXPJPNCXQQ-BIHGAMHLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.38

logP 5.2065

PSA 95.17

MR 141.956

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.4259

PM7_Total_Energy_ev -5337.56738

PM7_Electronic_Energy_ev -49006.77679

PM7_Dipole_Debye 1.29003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.403

PM7_LUMO_Energy_ev -0.921

PM7_COSMO_Area_square_ang 473.41

PM7_COSMO_Volue_cubic_ang 555.73

PM7_Electron_Affinity_ev 0.921

PM7_Ionization_Energy_ev 8.403

PM7_Energy_Gap_ev 7.482

PM7_Global_Hardness_ev 3.741

PM7_Global_Softness_ev 0.2673082063619353

PM7_Chemical_Potential_ev -4.662

PM7_Electronigativity_ev 4.662

PM7_Back_Donation_Energy_ev -0.93525

PM7_Electrophilicity_ev 2.904870890136327

OPENEYE_Name 8-bromo-2-[(1-methyl-4-piperidyl)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)NC5CCN(CC5)C

Canonical_SMILES CN1CCC(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)/f/h27-29H

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)

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:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-5.8618,2.6385,0;-4.9972,2.136,0;-5.8647,3.6385,0;.0048,4.0135,0;-.8627,2.511,0;-4.1267,2.6386,0;-4.9942,4.1411,0;-.8658,4.5161,0;-1.7333,3.0136,0;1.7358,1.0057,0;.0019,3.0135,0;-4.1208,3.6437,0;-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;-4.6965,-.5266,0;.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;-2.6052,4.5187,0;2.6037,-1.4989,0;-6.2948,2.3885,0;-4.9979,1.636,0;-6.2981,3.8879,0;.4382,4.2629,0;-.862,2.011,0;-3.6944,2.3873,0;-4.9957,4.6411,0;-.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;-4.7835,-.0342,0;-4.6094,-1.0189,0;-5.1888,-.6136,0;3.9064,1.258,0;1.3009,2.7635,0;-.8646,-1.0012,0;

Duplicates DB17159_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17159_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17159_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17159_p0.sdf

Formula	C₂₅H₂₅BrN₆O₂
MW	521.42
InChIKey	SXWMIXPJPNCXQQ-BIHGAMHLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.38
logP	5.2065
PSA	95.17
MR	141.956
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.4259
PM7_Total_Energy_ev	-5337.56738
PM7_Electronic_Energy_ev	-49006.77679
PM7_Dipole_Debye	1.29003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.403
PM7_LUMO_Energy_ev	-0.921
PM7_COSMO_Area_square_ang	473.41
PM7_COSMO_Volue_cubic_ang	555.73
PM7_Electron_Affinity_ev	0.921
PM7_Ionization_Energy_ev	8.403
PM7_Energy_Gap_ev	7.482
PM7_Global_Hardness_ev	3.741
PM7_Global_Softness_ev	0.2673082063619353
PM7_Chemical_Potential_ev	-4.662
PM7_Electronigativity_ev	4.662
PM7_Back_Donation_Energy_ev	-0.93525
PM7_Electrophilicity_ev	2.904870890136327
OPENEYE_Name	8-bromo-2-[(1-methyl-4-piperidyl)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)NC5CCN(CC5)C
Canonical_SMILES	CN1CCC(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)/f/h27-29H
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)
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:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-5.8618,2.6385,0;-4.9972,2.136,0;-5.8647,3.6385,0;.0048,4.0135,0;-.8627,2.511,0;-4.1267,2.6386,0;-4.9942,4.1411,0;-.8658,4.5161,0;-1.7333,3.0136,0;1.7358,1.0057,0;.0019,3.0135,0;-4.1208,3.6437,0;-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;-4.6965,-.5266,0;.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;-2.6052,4.5187,0;2.6037,-1.4989,0;-6.2948,2.3885,0;-4.9979,1.636,0;-6.2981,3.8879,0;.4382,4.2629,0;-.862,2.011,0;-3.6944,2.3873,0;-4.9957,4.6411,0;-.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;-4.7835,-.0342,0;-4.6094,-1.0189,0;-5.1888,-.6136,0;3.9064,1.258,0;1.3009,2.7635,0;-.8646,-1.0012,0;
Duplicates	DB17159_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17159_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17159_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17159_p0.sdf