CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11670_p0 (9370)

Formula C₂₈H₃₄N₆O₅

MW 534.61

InChIKey SJZBPVOSFYUHFV-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.3

logP 1.7826

PSA 142.06

MR 152.035

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.73594

PM7_Total_Energy_ev -6494.10418

PM7_Electronic_Energy_ev -58986.59798

PM7_Dipole_Debye 10.55506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -1.06

PM7_COSMO_Area_square_ang 550.76

PM7_COSMO_Volue_cubic_ang 643.21

PM7_Electron_Affinity_ev 1.06

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 7.762

PM7_Global_Hardness_ev 3.881

PM7_Global_Softness_ev 0.2576655501159495

PM7_Chemical_Potential_ev -4.941

PM7_Electronigativity_ev 4.941

PM7_Back_Donation_Energy_ev -0.97025

PM7_Electrophilicity_ev 3.1452565060551403

OPENEYE_Name ~{N}-[3-(2,4-dioxo-1~{H}-quinazolin-3-yl)propyl]-~{N}-[4-[3-(2,4-dioxo-1~{H}-quinazolin-3-yl)propylamino]butyl]acetamide

SMILES c1ccc2c(c1)c(=O)n(c(=O)[nH]2)CCCNCCCCN(C(=O)C)CCCn3c(=O)c4ccccc4[nH]c3=O

Canonical_SMILES CC(=O)N(CCCn1c(=O)[nH]c2c(c1=O)cccc2)CCCCNCCCn1c(=O)[nH]c2c(c1=O)cccc2

InChI 1/C28H34N6O5/c1-20(35)32(17-9-19-34-26(37)22-11-3-5-13-24(22)31-28(34)39)16-7-6-14-29-15-8-18-33-25(36)21-10-2-4-12-23(21)30-27(33)38/h2-5,10-13,29H,6-9,14-19H2,1H3,(H,30,38)(H,31,39)/f/h30-31H

InChI_3D 1S/C28H34N6O5/c1-20(35)32(17-9-19-34-26(37)22-11-3-5-13-24(22)31-28(34)39)16-7-6-14-29-15-8-18-33-25(36)21-10-2-4-12-23(21)30-27(33)38/h2-5,10-13,29H,6-9,14-19H2,1H3,(H,30,38)(H,31,39)

AuxInfo 1/1/N:18,1,2,3,4,19,20,21,22,5,6,7,8,25,27,26,28,23,24,17,9,10,11,12,13,14,15,16,33,29,30,34,31,32,39,35,36,37,38/F:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;;;;s17;;s19;;;s21;s22;s19;s20;s21;s22;s11s15;s12s16;s13s15s23;s14s16s24;s25s27;s17s26s28;d13;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s33;/rC:;13.8771,-8.9959,0;0,1.0056,0;13.8771,-10.0015,0;.8679,-.4977,0;13.0092,-8.4982,0;.8679,1.5135,0;13.0092,-10.5094,0;1.7371,0,0;12.14,-8.9959,0;1.7358,1.0056,0;12.1413,-10.0015,0;2.6038,-.4989,0;11.2733,-8.497,0;3.4735,1.0079,0;10.4036,-10.0038,0;6.0723,-7.4979,0;6.0722,-8.4979,0;6.9386,-3.998,0;6.9385,-4.998,0;5.2068,-.9978,0;8.6704,-7.9981,0;4.3408,-.4978,0;9.5363,-8.4982,0;6.9387,-2.998,0;6.9385,-5.998,0;6.0728,-1.4979,0;7.8044,-7.498,0;2.6012,1.5123,0;11.2759,-10.5082,0;3.4748,.0023,0;10.4023,-8.9982,0;6.9388,-1.998,0;6.9384,-6.998,0;2.6037,-1.4989,0;11.2734,-7.497,0;4.3394,1.5082,0;9.5378,-10.5041,0;5.2063,-6.9978,0;-.4326,-.2506,0;14.3098,-8.7453,0;-.4337,1.2543,0;14.3109,-10.2502,0;.8677,-.9977,0;13.0094,-7.9982,0;.8679,2.0135,0;13.0092,-11.0094,0;6.5722,-8.4979,0;5.5722,-8.4979,0;6.0722,-8.9979,0;6.4386,-3.9979,0;7.4386,-3.998,0;7.4385,-4.998,0;6.4385,-4.9979,0;5.4568,-.5648,0;4.9567,-1.4308,0;8.4203,-8.4311,0;8.9204,-7.5651,0;4.0908,-.9308,0;4.5908,-.0648,0;9.7864,-8.0652,0;9.2863,-8.9311,0;6.4387,-2.9979,0;7.4387,-2.998,0;7.4385,-5.998,0;6.4385,-5.9979,0;6.3228,-1.0649,0;5.8227,-1.9309,0;7.5543,-7.931,0;8.0544,-7.065,0;2.5998,2.0123,0;11.2773,-11.0082,0;7.3718,-1.748,0;

Duplicates DB11670_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11670_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11670_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11670_p0.sdf

Formula	C₂₈H₃₄N₆O₅
MW	534.61
InChIKey	SJZBPVOSFYUHFV-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.3
logP	1.7826
PSA	142.06
MR	152.035
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.73594
PM7_Total_Energy_ev	-6494.10418
PM7_Electronic_Energy_ev	-58986.59798
PM7_Dipole_Debye	10.55506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-1.06
PM7_COSMO_Area_square_ang	550.76
PM7_COSMO_Volue_cubic_ang	643.21
PM7_Electron_Affinity_ev	1.06
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	7.762
PM7_Global_Hardness_ev	3.881
PM7_Global_Softness_ev	0.2576655501159495
PM7_Chemical_Potential_ev	-4.941
PM7_Electronigativity_ev	4.941
PM7_Back_Donation_Energy_ev	-0.97025
PM7_Electrophilicity_ev	3.1452565060551403
OPENEYE_Name	~{N}-[3-(2,4-dioxo-1~{H}-quinazolin-3-yl)propyl]-~{N}-[4-[3-(2,4-dioxo-1~{H}-quinazolin-3-yl)propylamino]butyl]acetamide
SMILES	c1ccc2c(c1)c(=O)n(c(=O)[nH]2)CCCNCCCCN(C(=O)C)CCCn3c(=O)c4ccccc4[nH]c3=O
Canonical_SMILES	CC(=O)N(CCCn1c(=O)[nH]c2c(c1=O)cccc2)CCCCNCCCn1c(=O)[nH]c2c(c1=O)cccc2
InChI	1/C28H34N6O5/c1-20(35)32(17-9-19-34-26(37)22-11-3-5-13-24(22)31-28(34)39)16-7-6-14-29-15-8-18-33-25(36)21-10-2-4-12-23(21)30-27(33)38/h2-5,10-13,29H,6-9,14-19H2,1H3,(H,30,38)(H,31,39)/f/h30-31H
InChI_3D	1S/C28H34N6O5/c1-20(35)32(17-9-19-34-26(37)22-11-3-5-13-24(22)31-28(34)39)16-7-6-14-29-15-8-18-33-25(36)21-10-2-4-12-23(21)30-27(33)38/h2-5,10-13,29H,6-9,14-19H2,1H3,(H,30,38)(H,31,39)
AuxInfo	1/1/N:18,1,2,3,4,19,20,21,22,5,6,7,8,25,27,26,28,23,24,17,9,10,11,12,13,14,15,16,33,29,30,34,31,32,39,35,36,37,38/F:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;;;;s17;;s19;;;s21;s22;s19;s20;s21;s22;s11s15;s12s16;s13s15s23;s14s16s24;s25s27;s17s26s28;d13;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s33;/rC:;13.8771,-8.9959,0;0,1.0056,0;13.8771,-10.0015,0;.8679,-.4977,0;13.0092,-8.4982,0;.8679,1.5135,0;13.0092,-10.5094,0;1.7371,0,0;12.14,-8.9959,0;1.7358,1.0056,0;12.1413,-10.0015,0;2.6038,-.4989,0;11.2733,-8.497,0;3.4735,1.0079,0;10.4036,-10.0038,0;6.0723,-7.4979,0;6.0722,-8.4979,0;6.9386,-3.998,0;6.9385,-4.998,0;5.2068,-.9978,0;8.6704,-7.9981,0;4.3408,-.4978,0;9.5363,-8.4982,0;6.9387,-2.998,0;6.9385,-5.998,0;6.0728,-1.4979,0;7.8044,-7.498,0;2.6012,1.5123,0;11.2759,-10.5082,0;3.4748,.0023,0;10.4023,-8.9982,0;6.9388,-1.998,0;6.9384,-6.998,0;2.6037,-1.4989,0;11.2734,-7.497,0;4.3394,1.5082,0;9.5378,-10.5041,0;5.2063,-6.9978,0;-.4326,-.2506,0;14.3098,-8.7453,0;-.4337,1.2543,0;14.3109,-10.2502,0;.8677,-.9977,0;13.0094,-7.9982,0;.8679,2.0135,0;13.0092,-11.0094,0;6.5722,-8.4979,0;5.5722,-8.4979,0;6.0722,-8.9979,0;6.4386,-3.9979,0;7.4386,-3.998,0;7.4385,-4.998,0;6.4385,-4.9979,0;5.4568,-.5648,0;4.9567,-1.4308,0;8.4203,-8.4311,0;8.9204,-7.5651,0;4.0908,-.9308,0;4.5908,-.0648,0;9.7864,-8.0652,0;9.2863,-8.9311,0;6.4387,-2.9979,0;7.4387,-2.998,0;7.4385,-5.998,0;6.4385,-5.9979,0;6.3228,-1.0649,0;5.8227,-1.9309,0;7.5543,-7.931,0;8.0544,-7.065,0;2.5998,2.0123,0;11.2773,-11.0082,0;7.3718,-1.748,0;
Duplicates	DB11670_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11670_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11670_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11670_p0.sdf