CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13088_p0 (10847)

Formula C₂₅H₂₉ClN₆O₅

MW 528.99

InChIKey MVWATCATLSSVBH-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.43

logP 3.4294

PSA 111.17

MR 145.905

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.2319

PM7_Total_Energy_ev -6320.61855

PM7_Electronic_Energy_ev -57930.17083

PM7_Dipole_Debye 5.83781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -1.319

PM7_COSMO_Area_square_ang 504.93

PM7_COSMO_Volue_cubic_ang 599.45

PM7_Electron_Affinity_ev 1.319

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -5.1065

PM7_Electronigativity_ev 5.1065

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 3.442421419141914

OPENEYE_Name 1-[4-[2-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-5-isopropoxy-quinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone

SMILES c1c2c(c(cc1OCCN3CCN(CC3)C(=O)C)OC(C)C)c(ncn2)Nc4c5c(ncc4Cl)OCO5

Canonical_SMILES CC(Oc1cc(OCCN2CCN(CC2)C(=O)C)cc2c1c(ncn2)Nc1c(Cl)cnc2c1OCO2)C

InChI 1/C25H29ClN6O5/c1-15(2)37-20-11-17(34-9-8-31-4-6-32(7-5-31)16(3)33)10-19-21(20)24(29-13-28-19)30-22-18(26)12-27-25-23(22)35-14-36-25/h10-13,15H,4-9,14H2,1-3H3,(H,27,28,29,30)/f/h30H

InChI_3D 1S/C25H29ClN6O5/c1-15(2)37-20-11-17(34-9-8-31-4-6-32(7-5-31)16(3)33)10-19-21(20)24(29-13-28-19)30-22-18(26)12-27-25-23(22)35-14-36-25/h10-13,15H,4-9,14H2,1-3H3,(H,27,28,29,30)

AuxInfo 1/1/N:21,22,20,17,18,15,16,23,24,1,2,3,4,19,25,14,9,11,6,10,5,7,8,12,13,37,26,27,28,31,30,29,32,35,33,34,36/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s5;;d7;s1d2;s2d5;d3s7;s5;s8;;;;s15;s16;;s14;;;;s23;s21s22;s3d13;d4s6;s4d12;s14s15s16;s17s18s23;s7s12;d14;s8s19;s13s19;s9s24;s10s25;s11;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s31;/rC:.8679,1.5135,0;;5.2146,-2.0042,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;3.4755,-3.0046,0;0,1.0056,0;.8679,-.4977,0;4.3436,-1.5013,0;2.6038,-.4989,0;4.3476,-3.5082,0;-6.0636,-1.5173,0;-5.2048,-.0148,0;-4.333,-1.5146,0;-4.3358,.4903,0;-3.464,-1.0095,0;3.1366,-4.5986,0;-6.9311,-1.0199,0;-.8648,-2.4971,0;.5011,-2.8636,0;-2.5966,.498,0;-1.732,1.0005,0;.0014,-1.9974,0;5.2117,-3.0049,0;2.6012,1.5123,0;3.4748,.0023,0;-5.1991,-1.0148,0;-3.4612,-.0046,0;2.6037,-1.4989,0;-6.0607,-2.5173,0;2.7272,-3.6785,0;4.1382,-4.4934,0;-.8675,1.5031,0;.8676,-1.4977,0;4.3466,-.5013,0;.8679,2.0135,0;-.4326,-.2506,0;5.648,-1.7549,0;3.9064,1.258,0;-5.6968,-.104,0;-5.3776,.4544,0;-4.0108,-1.897,0;-4.6539,-1.898,0;-4.6591,.8718,0;-4.017,.8755,0;-2.9715,-.9231,0;-3.2925,-1.4792,0;2.661,-4.753,0;3.2405,-5.0877,0;-7.1798,-1.4536,0;-6.6824,-.5861,0;-7.3649,-.7711,0;-1.1147,-2.064,0;-1.2979,-2.747,0;-.6149,-2.9302,0;.9342,-2.6137,0;.068,-3.1135,0;.751,-3.2967,0;-2.3453,.0657,0;-2.8479,.9303,0;-1.4808,.5682,0;-1.9833,1.4328,0;-.2485,-1.5643,0;2.1707,-1.7489,0;

Duplicates DB13088_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13088_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13088_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13088_p0.sdf

Formula	C₂₅H₂₉ClN₆O₅
MW	528.99
InChIKey	MVWATCATLSSVBH-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.43
logP	3.4294
PSA	111.17
MR	145.905
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.2319
PM7_Total_Energy_ev	-6320.61855
PM7_Electronic_Energy_ev	-57930.17083
PM7_Dipole_Debye	5.83781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-1.319
PM7_COSMO_Area_square_ang	504.93
PM7_COSMO_Volue_cubic_ang	599.45
PM7_Electron_Affinity_ev	1.319
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-5.1065
PM7_Electronigativity_ev	5.1065
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	3.442421419141914
OPENEYE_Name	1-[4-[2-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-5-isopropoxy-quinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone
SMILES	c1c2c(c(cc1OCCN3CCN(CC3)C(=O)C)OC(C)C)c(ncn2)Nc4c5c(ncc4Cl)OCO5
Canonical_SMILES	CC(Oc1cc(OCCN2CCN(CC2)C(=O)C)cc2c1c(ncn2)Nc1c(Cl)cnc2c1OCO2)C
InChI	1/C25H29ClN6O5/c1-15(2)37-20-11-17(34-9-8-31-4-6-32(7-5-31)16(3)33)10-19-21(20)24(29-13-28-19)30-22-18(26)12-27-25-23(22)35-14-36-25/h10-13,15H,4-9,14H2,1-3H3,(H,27,28,29,30)/f/h30H
InChI_3D	1S/C25H29ClN6O5/c1-15(2)37-20-11-17(34-9-8-31-4-6-32(7-5-31)16(3)33)10-19-21(20)24(29-13-28-19)30-22-18(26)12-27-25-23(22)35-14-36-25/h10-13,15H,4-9,14H2,1-3H3,(H,27,28,29,30)
AuxInfo	1/1/N:21,22,20,17,18,15,16,23,24,1,2,3,4,19,25,14,9,11,6,10,5,7,8,12,13,37,26,27,28,31,30,29,32,35,33,34,36/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s5;;d7;s1d2;s2d5;d3s7;s5;s8;;;;s15;s16;;s14;;;;s23;s21s22;s3d13;d4s6;s4d12;s14s15s16;s17s18s23;s7s12;d14;s8s19;s13s19;s9s24;s10s25;s11;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s31;/rC:.8679,1.5135,0;;5.2146,-2.0042,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;3.4755,-3.0046,0;0,1.0056,0;.8679,-.4977,0;4.3436,-1.5013,0;2.6038,-.4989,0;4.3476,-3.5082,0;-6.0636,-1.5173,0;-5.2048,-.0148,0;-4.333,-1.5146,0;-4.3358,.4903,0;-3.464,-1.0095,0;3.1366,-4.5986,0;-6.9311,-1.0199,0;-.8648,-2.4971,0;.5011,-2.8636,0;-2.5966,.498,0;-1.732,1.0005,0;.0014,-1.9974,0;5.2117,-3.0049,0;2.6012,1.5123,0;3.4748,.0023,0;-5.1991,-1.0148,0;-3.4612,-.0046,0;2.6037,-1.4989,0;-6.0607,-2.5173,0;2.7272,-3.6785,0;4.1382,-4.4934,0;-.8675,1.5031,0;.8676,-1.4977,0;4.3466,-.5013,0;.8679,2.0135,0;-.4326,-.2506,0;5.648,-1.7549,0;3.9064,1.258,0;-5.6968,-.104,0;-5.3776,.4544,0;-4.0108,-1.897,0;-4.6539,-1.898,0;-4.6591,.8718,0;-4.017,.8755,0;-2.9715,-.9231,0;-3.2925,-1.4792,0;2.661,-4.753,0;3.2405,-5.0877,0;-7.1798,-1.4536,0;-6.6824,-.5861,0;-7.3649,-.7711,0;-1.1147,-2.064,0;-1.2979,-2.747,0;-.6149,-2.9302,0;.9342,-2.6137,0;.068,-3.1135,0;.751,-3.2967,0;-2.3453,.0657,0;-2.8479,.9303,0;-1.4808,.5682,0;-1.9833,1.4328,0;-.2485,-1.5643,0;2.1707,-1.7489,0;
Duplicates	DB13088_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13088_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13088_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13088_p0.sdf