CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06163_t0 (5686)

Formula C₂₆H₂₅FN₈O₄

MW 532.53

InChIKey IEJSCSAMMLUINT-LWEUAOTNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.22

logP 2.0386

PSA 169.85

MR 140.135

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.4238

PM7_Total_Energy_ev -6664.55808

PM7_Electronic_Energy_ev -65805.52328

PM7_Dipole_Debye 15.76138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.654

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 469.01

PM7_COSMO_Volue_cubic_ang 618.79

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 8.654

PM7_Energy_Gap_ev 7.544

PM7_Global_Hardness_ev 3.772

PM7_Global_Softness_ev 0.2651113467656416

PM7_Chemical_Potential_ev -4.882

PM7_Electronigativity_ev 4.882

PM7_Back_Donation_Energy_ev -0.943

PM7_Electrophilicity_ev 3.1593218451749734

OPENEYE_Name (2~{S})-2-[[4-[(2,7-dimethyl-4-oxo-1~{H}-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-2-fluoro-benzoyl]amino]-4-(1~{H}-tetrazol-5-yl)butanoic acid

SMILES C#CCN(c1ccc(c(c1)F)C(=O)NC(C(=O)O)CCc2nnn[nH]2)Cc3cc4c(cc3C)[nH]c(nc4=O)C

Canonical_SMILES C#CCN(c1ccc(c(c1)F)C(=O)N[C@H](C(=O)O)CCc1nnn[nH]1)Cc1cc2c(=O)nc([nH]c2cc1C)C

InChI 1/C26H25FN8O4/c1-4-9-35(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)37)17-5-6-18(20(27)12-17)24(36)30-21(26(38)39)7-8-23-31-33-34-32-23/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/f/h28,30-31,38H

InChI_3D 1S/C26H25FN8O4/c1-4-9-35(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)37)17-5-6-18(20(27)12-17)24(36)30-21(26(38)39)7-8-23-31-33-34-32-23/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/t21-/m0/s1

AuxInfo 1/1/N:1,20,21,2,4,3,25,24,22,6,5,7,23,11,17,10,13,9,8,14,26,12,15,18,16,19,39,32,30,33,27,31,28,29,34,36,35,37,38/E:(31,32)(33,34)(38,39)/F:1,20,21,2,4,3,25,24,22,6,5,7,23,11,17,10,13,9,8,14,26,12,15,18,16,19,39,32,30,33,31,27,29,28,34,36,35,38,37/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;d5;s3;s5;s6d10;d6s8;s4d7;s7d9;;s8;;s9;;s11;s17;s2;s10;s15;s24;s19s25;d15;s27;d28;s16d17;s15s29;s12s17;s18s26;s13s22s23;d16;d18;d19;s19;s14;s1;s3;s4;s5;s6;s7;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s31;s32;s33;s38;/rC:-4.3309,.4937,0;-3.4641,-.0051,0;-.8572,-3.5026,0;-.8631,-2.5025,0;.8679,-.4977,0;.8679,1.5135,0;-2.5982,-2.5077,0;1.7371,0,0;-1.7263,-4.0077,0;;0,1.0056,0;1.7358,1.0056,0;-1.7291,-2.0025,0;-2.6012,-3.5128,0;-.828,-9.5025,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7204,-5.0077,0;.1544,-6.4967,0;-.8675,1.5031,0;4.3394,1.5082,0;-2.5973,-.5038,0;-.8653,-.5013,0;-.8339,-8.5025,0;-.8398,-7.5025,0;-.8456,-6.5026,0;-.0138,-10.083,0;-.3172,-11.0375,0;-1.3189,-11.0462,0;3.4748,.0023,0;-1.6358,-10.0928,0;2.6012,1.5123,0;-.8515,-5.5026,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-2.5835,-5.5127,0;.6493,-5.6278,0;.6594,-7.3598,0;-3.4657,-4.0153,0;-4.7642,.743,0;-.4231,-3.7507,0;-.4308,-2.2513,0;.8677,-.9977,0;.8679,2.0135,0;-3.0312,-2.2577,0;-.6188,1.9368,0;-1.1162,1.0693,0;-1.3012,1.7518,0;4.5895,1.0752,0;4.7723,1.7583,0;4.0892,1.9411,0;-2.348,-.0704,0;-2.8467,-.9372,0;-.6147,-.9339,0;-1.1159,-.0686,0;-.3339,-8.4996,0;-1.3339,-8.5055,0;-.3398,-7.4996,0;-1.3398,-7.5055,0;-1.3456,-6.5055,0;-2.112,-9.9406,0;2.5998,2.0123,0;-.42,-5.25,0;1.1594,-7.3568,0;

Duplicates DB06163_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06163_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06163_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06163_t0.sdf

Formula	C₂₆H₂₅FN₈O₄
MW	532.53
InChIKey	IEJSCSAMMLUINT-LWEUAOTNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.22
logP	2.0386
PSA	169.85
MR	140.135
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.4238
PM7_Total_Energy_ev	-6664.55808
PM7_Electronic_Energy_ev	-65805.52328
PM7_Dipole_Debye	15.76138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.654
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	469.01
PM7_COSMO_Volue_cubic_ang	618.79
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	8.654
PM7_Energy_Gap_ev	7.544
PM7_Global_Hardness_ev	3.772
PM7_Global_Softness_ev	0.2651113467656416
PM7_Chemical_Potential_ev	-4.882
PM7_Electronigativity_ev	4.882
PM7_Back_Donation_Energy_ev	-0.943
PM7_Electrophilicity_ev	3.1593218451749734
OPENEYE_Name	(2~{S})-2-[[4-[(2,7-dimethyl-4-oxo-1~{H}-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-2-fluoro-benzoyl]amino]-4-(1~{H}-tetrazol-5-yl)butanoic acid
SMILES	C#CCN(c1ccc(c(c1)F)C(=O)NC(C(=O)O)CCc2nnn[nH]2)Cc3cc4c(cc3C)[nH]c(nc4=O)C
Canonical_SMILES	C#CCN(c1ccc(c(c1)F)C(=O)N[C@H](C(=O)O)CCc1nnn[nH]1)Cc1cc2c(=O)nc([nH]c2cc1C)C
InChI	1/C26H25FN8O4/c1-4-9-35(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)37)17-5-6-18(20(27)12-17)24(36)30-21(26(38)39)7-8-23-31-33-34-32-23/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/f/h28,30-31,38H
InChI_3D	1S/C26H25FN8O4/c1-4-9-35(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)37)17-5-6-18(20(27)12-17)24(36)30-21(26(38)39)7-8-23-31-33-34-32-23/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/t21-/m0/s1
AuxInfo	1/1/N:1,20,21,2,4,3,25,24,22,6,5,7,23,11,17,10,13,9,8,14,26,12,15,18,16,19,39,32,30,33,27,31,28,29,34,36,35,37,38/E:(31,32)(33,34)(38,39)/F:1,20,21,2,4,3,25,24,22,6,5,7,23,11,17,10,13,9,8,14,26,12,15,18,16,19,39,32,30,33,31,27,29,28,34,36,35,38,37/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;d5;s3;s5;s6d10;d6s8;s4d7;s7d9;;s8;;s9;;s11;s17;s2;s10;s15;s24;s19s25;d15;s27;d28;s16d17;s15s29;s12s17;s18s26;s13s22s23;d16;d18;d19;s19;s14;s1;s3;s4;s5;s6;s7;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s31;s32;s33;s38;/rC:-4.3309,.4937,0;-3.4641,-.0051,0;-.8572,-3.5026,0;-.8631,-2.5025,0;.8679,-.4977,0;.8679,1.5135,0;-2.5982,-2.5077,0;1.7371,0,0;-1.7263,-4.0077,0;;0,1.0056,0;1.7358,1.0056,0;-1.7291,-2.0025,0;-2.6012,-3.5128,0;-.828,-9.5025,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7204,-5.0077,0;.1544,-6.4967,0;-.8675,1.5031,0;4.3394,1.5082,0;-2.5973,-.5038,0;-.8653,-.5013,0;-.8339,-8.5025,0;-.8398,-7.5025,0;-.8456,-6.5026,0;-.0138,-10.083,0;-.3172,-11.0375,0;-1.3189,-11.0462,0;3.4748,.0023,0;-1.6358,-10.0928,0;2.6012,1.5123,0;-.8515,-5.5026,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-2.5835,-5.5127,0;.6493,-5.6278,0;.6594,-7.3598,0;-3.4657,-4.0153,0;-4.7642,.743,0;-.4231,-3.7507,0;-.4308,-2.2513,0;.8677,-.9977,0;.8679,2.0135,0;-3.0312,-2.2577,0;-.6188,1.9368,0;-1.1162,1.0693,0;-1.3012,1.7518,0;4.5895,1.0752,0;4.7723,1.7583,0;4.0892,1.9411,0;-2.348,-.0704,0;-2.8467,-.9372,0;-.6147,-.9339,0;-1.1159,-.0686,0;-.3339,-8.4996,0;-1.3339,-8.5055,0;-.3398,-7.4996,0;-1.3398,-7.5055,0;-1.3456,-6.5055,0;-2.112,-9.9406,0;2.5998,2.0123,0;-.42,-5.25,0;1.1594,-7.3568,0;
Duplicates	DB06163_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06163_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06163_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06163_t0.sdf