CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11670_p7 (9371)

Formula C₂₈H₃₅N₆O₅

MW 535.62

InChIKey SJZBPVOSFYUHFV-ZEFUAOQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 14

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.3

logP 0.3655

PSA 146.64

MR 153.293

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.15163

PM7_Total_Energy_ev -6501.59585

PM7_Electronic_Energy_ev -59145.25327

PM7_Dipole_Debye 12.71625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.011

PM7_LUMO_Energy_ev -3.39

PM7_COSMO_Area_square_ang 553.07

PM7_COSMO_Volue_cubic_ang 644.71

PM7_Electron_Affinity_ev 3.39

PM7_Ionization_Energy_ev 11.011

PM7_Energy_Gap_ev 7.621

PM7_Global_Hardness_ev 3.8105

PM7_Global_Softness_ev 0.2624327516074006

PM7_Chemical_Potential_ev -7.2005

PM7_Electronigativity_ev 7.2005

PM7_Back_Donation_Energy_ev -0.952625

PM7_Electrophilicity_ev 6.8032017123737045

OPENEYE_Name 4-[acetyl-[3-(2,4-dioxo-1~{H}-quinazolin-3-yl)propyl]amino]butyl-[3-(2,4-dioxo-1~{H}-quinazolin-3-yl)propyl]ammonium

SMILES c1ccc2c(c1)c(=O)n(c(=O)[nH]2)CCC[NH2+]CCCCN(C(=O)C)CCCn3c(=O)c4ccccc4[nH]c3=O

Canonical_SMILES CC(=O)N(CCCn1c(=O)[nH]c2c(c1=O)cccc2)CCCC[NH2+]CCCn1c(=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)/p+1/fC28H35N6O5/h29-31H/q+1

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)/p+1

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:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:;9.5286,-11.5061,0;0,1.0056,0;10.3994,-12.0091,0;.8679,-.4977,0;9.5316,-10.5057,0;.8679,1.5135,0;11.2732,-11.5115,0;1.7371,0,0;10.3973,-10.0019,0;1.7358,1.0056,0;11.2675,-10.5059,0;2.6038,-.4989,0;10.3988,-9.0019,0;3.4735,1.0079,0;12.1385,-9.0023,0;12.1348,-3.9983,0;12.1348,-2.9983,0;8.6707,-2.9981,0;9.5367,-3.4982,0;5.2068,-.9978,0;11.2685,-6.4983,0;4.3408,-.4978,0;11.2685,-7.4983,0;7.8047,-2.498,0;10.4027,-3.9982,0;6.0728,-1.4979,0;11.2686,-5.4983,0;2.6012,1.5123,0;12.1391,-10.01,0;3.4748,.0023,0;11.2684,-8.4983,0;6.9388,-1.998,0;11.2687,-4.4983,0;2.6037,-1.4989,0;9.5328,-8.5018,0;4.3394,1.5082,0;13.0048,-8.5027,0;13.0007,-4.4984,0;-.4326,-.2506,0;9.0951,-11.7554,0;-.4337,1.2543,0;10.3978,-12.5091,0;.8677,-.9977,0;9.0986,-10.2557,0;.8679,2.0135,0;11.7062,-11.7616,0;11.6348,-2.9983,0;12.6348,-2.9984,0;12.1349,-2.4983,0;8.4207,-3.4311,0;8.9208,-2.5651,0;9.2867,-3.9311,0;9.7868,-3.0652,0;5.4568,-.5648,0;4.9567,-1.4308,0;11.7685,-6.4983,0;10.7685,-6.4982,0;4.0908,-.9308,0;4.5908,-.0648,0;10.7685,-7.4982,0;11.7685,-7.4983,0;7.5547,-2.931,0;8.0548,-2.065,0;10.1527,-4.4312,0;10.6527,-3.5652,0;6.3228,-1.0649,0;5.8227,-1.9309,0;11.7686,-5.4983,0;10.7686,-5.4982,0;2.5998,2.0123,0;12.5714,-10.2612,0;6.6887,-2.431,0;7.1888,-1.565,0;

Duplicates DB11670_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11670_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11670_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11670_p7.sdf

Formula	C₂₈H₃₅N₆O₅
MW	535.62
InChIKey	SJZBPVOSFYUHFV-ZEFUAOQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	14
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.3
logP	0.3655
PSA	146.64
MR	153.293
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.15163
PM7_Total_Energy_ev	-6501.59585
PM7_Electronic_Energy_ev	-59145.25327
PM7_Dipole_Debye	12.71625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.011
PM7_LUMO_Energy_ev	-3.39
PM7_COSMO_Area_square_ang	553.07
PM7_COSMO_Volue_cubic_ang	644.71
PM7_Electron_Affinity_ev	3.39
PM7_Ionization_Energy_ev	11.011
PM7_Energy_Gap_ev	7.621
PM7_Global_Hardness_ev	3.8105
PM7_Global_Softness_ev	0.2624327516074006
PM7_Chemical_Potential_ev	-7.2005
PM7_Electronigativity_ev	7.2005
PM7_Back_Donation_Energy_ev	-0.952625
PM7_Electrophilicity_ev	6.8032017123737045
OPENEYE_Name	4-[acetyl-[3-(2,4-dioxo-1~{H}-quinazolin-3-yl)propyl]amino]butyl-[3-(2,4-dioxo-1~{H}-quinazolin-3-yl)propyl]ammonium
SMILES	c1ccc2c(c1)c(=O)n(c(=O)[nH]2)CCC[NH2+]CCCCN(C(=O)C)CCCn3c(=O)c4ccccc4[nH]c3=O
Canonical_SMILES	CC(=O)N(CCCn1c(=O)[nH]c2c(c1=O)cccc2)CCCC[NH2+]CCCn1c(=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)/p+1/fC28H35N6O5/h29-31H/q+1
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)/p+1
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:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:;9.5286,-11.5061,0;0,1.0056,0;10.3994,-12.0091,0;.8679,-.4977,0;9.5316,-10.5057,0;.8679,1.5135,0;11.2732,-11.5115,0;1.7371,0,0;10.3973,-10.0019,0;1.7358,1.0056,0;11.2675,-10.5059,0;2.6038,-.4989,0;10.3988,-9.0019,0;3.4735,1.0079,0;12.1385,-9.0023,0;12.1348,-3.9983,0;12.1348,-2.9983,0;8.6707,-2.9981,0;9.5367,-3.4982,0;5.2068,-.9978,0;11.2685,-6.4983,0;4.3408,-.4978,0;11.2685,-7.4983,0;7.8047,-2.498,0;10.4027,-3.9982,0;6.0728,-1.4979,0;11.2686,-5.4983,0;2.6012,1.5123,0;12.1391,-10.01,0;3.4748,.0023,0;11.2684,-8.4983,0;6.9388,-1.998,0;11.2687,-4.4983,0;2.6037,-1.4989,0;9.5328,-8.5018,0;4.3394,1.5082,0;13.0048,-8.5027,0;13.0007,-4.4984,0;-.4326,-.2506,0;9.0951,-11.7554,0;-.4337,1.2543,0;10.3978,-12.5091,0;.8677,-.9977,0;9.0986,-10.2557,0;.8679,2.0135,0;11.7062,-11.7616,0;11.6348,-2.9983,0;12.6348,-2.9984,0;12.1349,-2.4983,0;8.4207,-3.4311,0;8.9208,-2.5651,0;9.2867,-3.9311,0;9.7868,-3.0652,0;5.4568,-.5648,0;4.9567,-1.4308,0;11.7685,-6.4983,0;10.7685,-6.4982,0;4.0908,-.9308,0;4.5908,-.0648,0;10.7685,-7.4982,0;11.7685,-7.4983,0;7.5547,-2.931,0;8.0548,-2.065,0;10.1527,-4.4312,0;10.6527,-3.5652,0;6.3228,-1.0649,0;5.8227,-1.9309,0;11.7686,-5.4983,0;10.7686,-5.4982,0;2.5998,2.0123,0;12.5714,-10.2612,0;6.6887,-2.431,0;7.1888,-1.565,0;
Duplicates	DB11670_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11670_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11670_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11670_p7.sdf