CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13088_p7 (10848)

Formula C₂₅H₃₀ClN₆O₅

MW 530

InChIKey MVWATCATLSSVBH-KMKHDZDNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.43

logP 3.6436

PSA 112.37

MR 146.867

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.97337

PM7_Total_Energy_ev -6327.42686

PM7_Electronic_Energy_ev -58485.52646

PM7_Dipole_Debye 28.12582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.548

PM7_LUMO_Energy_ev -4.381

PM7_COSMO_Area_square_ang 510.14

PM7_COSMO_Volue_cubic_ang 602.54

PM7_Electron_Affinity_ev 4.381

PM7_Ionization_Energy_ev 10.548

PM7_Energy_Gap_ev 6.167

PM7_Global_Hardness_ev 3.0835

PM7_Global_Softness_ev 0.32430679422733905

PM7_Chemical_Potential_ev -7.4645

PM7_Electronigativity_ev 7.4645

PM7_Back_Donation_Energy_ev -0.770875

PM7_Electrophilicity_ev 9.034986257499595

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-4-ium-1-yl]ethanone

SMILES c1c2c(c(cc1OCC[NH+]3CCN(CC3)C(=O)C)OC(C)C)c(ncn2)Nc4c5c(ncc4Cl)OCO5

Canonical_SMILES CC(Oc1cc(OCC[NH+]2CCN(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)/p+1/fC25H30ClN6O5/h30-31H/q+1

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)/p+1

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:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;-2.8246,7.5496,0;-2.5182,5.8462,0;-1.1947,6.9678,0;-1.8683,5.0794,0;-.5449,6.201,0;3.1366,-4.5986,0;-2.4872,8.4909,0;-.8648,-2.4971,0;.5011,-2.8636,0;-.8734,3.503,0;-.8704,2.5031,0;.0014,-1.9974,0;5.2117,-3.0049,0;2.6012,1.5123,0;3.4748,.0023,0;-2.1781,6.7866,0;-.8785,5.253,0;2.6037,-1.4989,0;-3.8086,7.3711,0;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;-2.9519,6.0949,0;-2.838,5.462,0;-.7631,7.2203,0;-1.3688,7.4365,0;-2.3006,4.8282,0;-1.6969,4.6098,0;-.1097,5.9548,0;-.2261,6.5862,0;2.661,-4.753,0;3.2405,-5.0877,0;-2.9578,8.6596,0;-2.0165,8.3222,0;-2.3184,8.9616,0;-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;-.3734,3.5045,0;-1.3734,3.5016,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.2485,-1.5643,0;2.1707,-1.7489,0;-.3855,5.1696,0;

Duplicates DB13088_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13088_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13088_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13088_p7.sdf

Formula	C₂₅H₃₀ClN₆O₅
MW	530
InChIKey	MVWATCATLSSVBH-KMKHDZDNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.43
logP	3.6436
PSA	112.37
MR	146.867
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.97337
PM7_Total_Energy_ev	-6327.42686
PM7_Electronic_Energy_ev	-58485.52646
PM7_Dipole_Debye	28.12582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.548
PM7_LUMO_Energy_ev	-4.381
PM7_COSMO_Area_square_ang	510.14
PM7_COSMO_Volue_cubic_ang	602.54
PM7_Electron_Affinity_ev	4.381
PM7_Ionization_Energy_ev	10.548
PM7_Energy_Gap_ev	6.167
PM7_Global_Hardness_ev	3.0835
PM7_Global_Softness_ev	0.32430679422733905
PM7_Chemical_Potential_ev	-7.4645
PM7_Electronigativity_ev	7.4645
PM7_Back_Donation_Energy_ev	-0.770875
PM7_Electrophilicity_ev	9.034986257499595
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-4-ium-1-yl]ethanone
SMILES	c1c2c(c(cc1OCC[NH+]3CCN(CC3)C(=O)C)OC(C)C)c(ncn2)Nc4c5c(ncc4Cl)OCO5
Canonical_SMILES	CC(Oc1cc(OCC[NH+]2CCN(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)/p+1/fC25H30ClN6O5/h30-31H/q+1
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)/p+1
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:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;-2.8246,7.5496,0;-2.5182,5.8462,0;-1.1947,6.9678,0;-1.8683,5.0794,0;-.5449,6.201,0;3.1366,-4.5986,0;-2.4872,8.4909,0;-.8648,-2.4971,0;.5011,-2.8636,0;-.8734,3.503,0;-.8704,2.5031,0;.0014,-1.9974,0;5.2117,-3.0049,0;2.6012,1.5123,0;3.4748,.0023,0;-2.1781,6.7866,0;-.8785,5.253,0;2.6037,-1.4989,0;-3.8086,7.3711,0;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;-2.9519,6.0949,0;-2.838,5.462,0;-.7631,7.2203,0;-1.3688,7.4365,0;-2.3006,4.8282,0;-1.6969,4.6098,0;-.1097,5.9548,0;-.2261,6.5862,0;2.661,-4.753,0;3.2405,-5.0877,0;-2.9578,8.6596,0;-2.0165,8.3222,0;-2.3184,8.9616,0;-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;-.3734,3.5045,0;-1.3734,3.5016,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.2485,-1.5643,0;2.1707,-1.7489,0;-.3855,5.1696,0;
Duplicates	DB13088_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13088_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13088_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13088_p7.sdf