CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04875 (5231)

Formula C₂₆H₂₉N₅O₇

MW 523.54

InChIKey CXAGHAZMQSCAKJ-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.37

logP 1.3135

PSA 147.24

MR 139.896

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.23396

PM7_Total_Energy_ev -6582.57085

PM7_Electronic_Energy_ev -64983.73811

PM7_Dipole_Debye 8.60203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.367

PM7_LUMO_Energy_ev -1.628

PM7_COSMO_Area_square_ang 469.26

PM7_COSMO_Volue_cubic_ang 602.04

PM7_Electron_Affinity_ev 1.628

PM7_Ionization_Energy_ev 9.367

PM7_Energy_Gap_ev 7.739

PM7_Global_Hardness_ev 3.8695

PM7_Global_Softness_ev 0.2584313218762114

PM7_Chemical_Potential_ev -5.4975

PM7_Electronigativity_ev 5.4975

PM7_Back_Donation_Energy_ev -0.967375

PM7_Electrophilicity_ev 3.9052211202997804

OPENEYE_Name (4~{S},7~{S})-~{N}-[(2~{R},3~{S})-2-ethoxy-5-oxo-tetrahydrofuran-3-yl]-7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1~{H}-pyridazino[1,2-a]diazepine-4-carboxamide

SMILES c1ccc2c(c1)ccnc2C(=O)NC3C(=O)N4C(CCCN4C(=O)CC3)C(=O)NC5CC(=O)OC5OCC

Canonical_SMILES CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1nccc2c1cccc2

InChI 1/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/f/h28-29H

InChI_3D 1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/t17-,18-,19-,26+/m0/s1

AuxInfo 1/1/N:25,26,1,2,18,3,4,19,17,15,5,6,20,16,7,8,21,23,22,10,12,9,14,13,11,24,27,30,31,28,29,32,34,36,35,33,38,37/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s8;;;;s9;;s10;s12;s15;;s18;s18;s11s17;s14s19;s16;s23;;s25;s6d9;s10s20;s11s22s28;s13s21;s14s23;d10;d11;d12;d13;d14;s12s24;s24s26;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s30;s31;/rC:-3.4458,5.3585,0;-2.4612,5.1383,0;-4.1231,4.6177,0;-2.1539,4.1774,0;-4.5071,2.9276,0;-4.2124,1.9634,0;-3.8248,3.6632,0;-2.8412,3.4389,0;-2.5398,2.4789,0;1.4241,-1.1362,0;1.429,1.1418,0;4.9745,5.6019,0;-1.5645,2.2578,0;4.2179,2.3436,0;.436,-.9143,0;5.315,4.6618,0;;3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;.4384,.9159,0;3.0895,1.006,0;4.5232,4.0485,0;3.6939,4.6101,0;.9159,5.7428,0;1.8419,5.3653,0;-3.2289,1.7391,0;2.2192,-.5026,0;2.222,.5029,0;-1.2683,1.3027,0;3.8784,3.2842,0;1.6481,-2.1108,0;1.654,2.1161,0;5.5376,6.4284,0;-.8855,2.9919,0;5.2023,2.1673,0;3.9745,5.5747,0;2.7679,4.9877,0;-3.596,5.8354,0;-2.1238,5.5073,0;-4.6111,4.7263,0;-1.6659,4.0683,0;-4.9944,3.0394,0;-4.5529,1.5973,0;.4365,-1.4143,0;-.0516,-1.0249,0;5.5785,4.2368,0;5.765,4.8798,0;-.3915,-.3111,0;-.391,.3116,0;4.4494,-.4226,0;4.1255,-.9782,0;4.1326,.967,0;4.4517,.4093,0;3.4033,-1.3897,0;2.7608,-1.387,0;.4381,1.4159,0;2.7682,1.3891,0;4.8693,3.6877,0;3.458,4.1693,0;1.1047,6.2058,0;.7272,5.2798,0;.453,5.9316,0;1.6531,4.9023,0;2.0307,5.8282,0;-1.6078,.9357,0;3.3862,3.3723,0;

Duplicates DB04875

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04875.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04875.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04875.sdf

Formula	C₂₆H₂₉N₅O₇
MW	523.54
InChIKey	CXAGHAZMQSCAKJ-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.37
logP	1.3135
PSA	147.24
MR	139.896
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.23396
PM7_Total_Energy_ev	-6582.57085
PM7_Electronic_Energy_ev	-64983.73811
PM7_Dipole_Debye	8.60203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.367
PM7_LUMO_Energy_ev	-1.628
PM7_COSMO_Area_square_ang	469.26
PM7_COSMO_Volue_cubic_ang	602.04
PM7_Electron_Affinity_ev	1.628
PM7_Ionization_Energy_ev	9.367
PM7_Energy_Gap_ev	7.739
PM7_Global_Hardness_ev	3.8695
PM7_Global_Softness_ev	0.2584313218762114
PM7_Chemical_Potential_ev	-5.4975
PM7_Electronigativity_ev	5.4975
PM7_Back_Donation_Energy_ev	-0.967375
PM7_Electrophilicity_ev	3.9052211202997804
OPENEYE_Name	(4~{S},7~{S})-~{N}-[(2~{R},3~{S})-2-ethoxy-5-oxo-tetrahydrofuran-3-yl]-7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1~{H}-pyridazino[1,2-a]diazepine-4-carboxamide
SMILES	c1ccc2c(c1)ccnc2C(=O)NC3C(=O)N4C(CCCN4C(=O)CC3)C(=O)NC5CC(=O)OC5OCC
Canonical_SMILES	CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1nccc2c1cccc2
InChI	1/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/f/h28-29H
InChI_3D	1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/t17-,18-,19-,26+/m0/s1
AuxInfo	1/1/N:25,26,1,2,18,3,4,19,17,15,5,6,20,16,7,8,21,23,22,10,12,9,14,13,11,24,27,30,31,28,29,32,34,36,35,33,38,37/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s8;;;;s9;;s10;s12;s15;;s18;s18;s11s17;s14s19;s16;s23;;s25;s6d9;s10s20;s11s22s28;s13s21;s14s23;d10;d11;d12;d13;d14;s12s24;s24s26;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s30;s31;/rC:-3.4458,5.3585,0;-2.4612,5.1383,0;-4.1231,4.6177,0;-2.1539,4.1774,0;-4.5071,2.9276,0;-4.2124,1.9634,0;-3.8248,3.6632,0;-2.8412,3.4389,0;-2.5398,2.4789,0;1.4241,-1.1362,0;1.429,1.1418,0;4.9745,5.6019,0;-1.5645,2.2578,0;4.2179,2.3436,0;.436,-.9143,0;5.315,4.6618,0;;3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;.4384,.9159,0;3.0895,1.006,0;4.5232,4.0485,0;3.6939,4.6101,0;.9159,5.7428,0;1.8419,5.3653,0;-3.2289,1.7391,0;2.2192,-.5026,0;2.222,.5029,0;-1.2683,1.3027,0;3.8784,3.2842,0;1.6481,-2.1108,0;1.654,2.1161,0;5.5376,6.4284,0;-.8855,2.9919,0;5.2023,2.1673,0;3.9745,5.5747,0;2.7679,4.9877,0;-3.596,5.8354,0;-2.1238,5.5073,0;-4.6111,4.7263,0;-1.6659,4.0683,0;-4.9944,3.0394,0;-4.5529,1.5973,0;.4365,-1.4143,0;-.0516,-1.0249,0;5.5785,4.2368,0;5.765,4.8798,0;-.3915,-.3111,0;-.391,.3116,0;4.4494,-.4226,0;4.1255,-.9782,0;4.1326,.967,0;4.4517,.4093,0;3.4033,-1.3897,0;2.7608,-1.387,0;.4381,1.4159,0;2.7682,1.3891,0;4.8693,3.6877,0;3.458,4.1693,0;1.1047,6.2058,0;.7272,5.2798,0;.453,5.9316,0;1.6531,4.9023,0;2.0307,5.8282,0;-1.6078,.9357,0;3.3862,3.3723,0;
Duplicates	DB04875
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04875.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04875.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04875.sdf