CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08749_p7 (8377)

Formula C₂₅H₃₁N₄O₂

MW 419.55

InChIKey KTRFBFMYAJOXLG-WNHXBUNXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 4.1486

PSA 90.49

MR 131.237

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.74084

PM7_Total_Energy_ev -4819.00948

PM7_Electronic_Energy_ev -42985.0629

PM7_Dipole_Debye 5.7582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.911

PM7_LUMO_Energy_ev -3.87

PM7_COSMO_Area_square_ang 447.04

PM7_COSMO_Volue_cubic_ang 519.96

PM7_Electron_Affinity_ev 3.87

PM7_Ionization_Energy_ev 11.911

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -7.8905

PM7_Electronigativity_ev 7.8905

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 7.742816844919786

OPENEYE_Name 3-(2-amino-6-benzoyl-4~{H}-quinazolin-1-ium-3-yl)-~{N}-cyclohexyl-~{N}-methyl-propanamide

SMILES c1ccc(cc1)C(=O)c2ccc3c(c2)CN(C(=[NH+]3)N)CCC(=O)N(C4CCCCC4)C

Canonical_SMILES CN(C(=O)CCN1Cc2cc(ccc2[NH]=C1N)C(=O)c1ccccc1)C1CCCCC1

InChI 1/C25H30N4O2/c1-28(21-10-6-3-7-11-21)23(30)14-15-29-17-20-16-19(12-13-22(20)27-25(29)26)24(31)18-8-4-2-5-9-18/h2,4-5,8-9,12-13,16,21H,3,6-7,10-11,14-15,17H2,1H3,(H2,26,27)/p+1/fC25H31N4O2/h27H,26H2/q+1

InChI_3D 1S/C25H31N4O2/c1-28(21-10-6-3-7-11-21)23(30)14-15-29-17-20-16-19(12-13-22(20)27-25(29)26)24(31)18-8-4-2-5-9-18/h2,4-5,8-9,12-13,16,21,27H,3,6-7,10-11,14-15,17,26H2,1H3

AuxInfo 1/1/N:23,1,17,2,3,18,19,4,5,20,21,6,7,24,25,8,16,9,10,11,22,12,15,14,13,28,26,29,27,31,30/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;s9s10;;s11;;s17;s17;s18;s19;s20s21;;s15;s24;s12d13;s13s16s25;s13;s15s22s23;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s28;s28;s26;/rC:-4.1246,1.3742,0;-3.2608,1.878,0;-4.1261,.3741,0;-2.3895,1.3766,0;-3.2548,-.1272,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;-2.3821,.3715,0;;1.7371,0,0;1.7358,1.0056,0;3.4735,1.0079,0;-.8653,-.5013,0;6.0728,-1.4979,0;2.6038,-.4989,0;3.8731,-5.2632,0;4.8581,-5.0906,0;3.2266,-4.5003,0;5.2001,-4.1453,0;3.5686,-3.555,0;4.5571,-3.3728,0;6.9387,-2.998,0;5.2068,-.9978,0;4.3408,-.4978,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;6.0727,-2.4979,0;-.8638,-1.5013,0;6.9388,-.998,0;-4.558,1.6235,0;-3.2622,2.378,0;-4.5591,.1241,0;-1.9576,1.6285,0;-3.2556,-.6272,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;2.925,-.8821,0;2.2826,-.882,0;3.4408,-5.5145,0;4.0445,-5.7329,0;4.8581,-5.5906,0;5.3506,-5.1769,0;2.7929,-4.2515,0;2.9067,-4.8845,0;5.6331,-4.3954,0;5.5223,-3.763,0;3.5657,-3.055,0;3.0759,-3.4701,0;4.3843,-2.9036,0;6.6886,-3.431,0;7.1887,-2.565,0;7.3717,-3.248,0;4.9567,-1.4308,0;5.4568,-.5648,0;4.0908,-.9308,0;4.5908,-.0648,0;4.3392,2.0082,0;4.7725,1.2583,0;2.5998,2.0123,0;

Duplicates DB08749_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08749_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08749_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08749_p7.sdf

Formula	C₂₅H₃₁N₄O₂
MW	419.55
InChIKey	KTRFBFMYAJOXLG-WNHXBUNXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	4.1486
PSA	90.49
MR	131.237
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.74084
PM7_Total_Energy_ev	-4819.00948
PM7_Electronic_Energy_ev	-42985.0629
PM7_Dipole_Debye	5.7582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.911
PM7_LUMO_Energy_ev	-3.87
PM7_COSMO_Area_square_ang	447.04
PM7_COSMO_Volue_cubic_ang	519.96
PM7_Electron_Affinity_ev	3.87
PM7_Ionization_Energy_ev	11.911
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-7.8905
PM7_Electronigativity_ev	7.8905
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	7.742816844919786
OPENEYE_Name	3-(2-amino-6-benzoyl-4~{H}-quinazolin-1-ium-3-yl)-~{N}-cyclohexyl-~{N}-methyl-propanamide
SMILES	c1ccc(cc1)C(=O)c2ccc3c(c2)CN(C(=[NH+]3)N)CCC(=O)N(C4CCCCC4)C
Canonical_SMILES	CN(C(=O)CCN1Cc2cc(ccc2[NH]=C1N)C(=O)c1ccccc1)C1CCCCC1
InChI	1/C25H30N4O2/c1-28(21-10-6-3-7-11-21)23(30)14-15-29-17-20-16-19(12-13-22(20)27-25(29)26)24(31)18-8-4-2-5-9-18/h2,4-5,8-9,12-13,16,21H,3,6-7,10-11,14-15,17H2,1H3,(H2,26,27)/p+1/fC25H31N4O2/h27H,26H2/q+1
InChI_3D	1S/C25H31N4O2/c1-28(21-10-6-3-7-11-21)23(30)14-15-29-17-20-16-19(12-13-22(20)27-25(29)26)24(31)18-8-4-2-5-9-18/h2,4-5,8-9,12-13,16,21,27H,3,6-7,10-11,14-15,17,26H2,1H3
AuxInfo	1/1/N:23,1,17,2,3,18,19,4,5,20,21,6,7,24,25,8,16,9,10,11,22,12,15,14,13,28,26,29,27,31,30/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;s9s10;;s11;;s17;s17;s18;s19;s20s21;;s15;s24;s12d13;s13s16s25;s13;s15s22s23;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s28;s28;s26;/rC:-4.1246,1.3742,0;-3.2608,1.878,0;-4.1261,.3741,0;-2.3895,1.3766,0;-3.2548,-.1272,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;-2.3821,.3715,0;;1.7371,0,0;1.7358,1.0056,0;3.4735,1.0079,0;-.8653,-.5013,0;6.0728,-1.4979,0;2.6038,-.4989,0;3.8731,-5.2632,0;4.8581,-5.0906,0;3.2266,-4.5003,0;5.2001,-4.1453,0;3.5686,-3.555,0;4.5571,-3.3728,0;6.9387,-2.998,0;5.2068,-.9978,0;4.3408,-.4978,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;6.0727,-2.4979,0;-.8638,-1.5013,0;6.9388,-.998,0;-4.558,1.6235,0;-3.2622,2.378,0;-4.5591,.1241,0;-1.9576,1.6285,0;-3.2556,-.6272,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;2.925,-.8821,0;2.2826,-.882,0;3.4408,-5.5145,0;4.0445,-5.7329,0;4.8581,-5.5906,0;5.3506,-5.1769,0;2.7929,-4.2515,0;2.9067,-4.8845,0;5.6331,-4.3954,0;5.5223,-3.763,0;3.5657,-3.055,0;3.0759,-3.4701,0;4.3843,-2.9036,0;6.6886,-3.431,0;7.1887,-2.565,0;7.3717,-3.248,0;4.9567,-1.4308,0;5.4568,-.5648,0;4.0908,-.9308,0;4.5908,-.0648,0;4.3392,2.0082,0;4.7725,1.2583,0;2.5998,2.0123,0;
Duplicates	DB08749_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08749_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08749_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08749_p7.sdf