CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14887 (12097)

Formula C₂₁H₂₄N₄O₄

MW 396.45

InChIKey GEVVQZHMFVFGLN-LKZWBKFGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 3.4927

PSA 118.64

MR 111.138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.96598

PM7_Total_Energy_ev -4829.8669

PM7_Electronic_Energy_ev -38996.09535

PM7_Dipole_Debye 4.43109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev -1.003

PM7_COSMO_Area_square_ang 396.7

PM7_COSMO_Volue_cubic_ang 458.87

PM7_Electron_Affinity_ev 1.003

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 7.85

PM7_Global_Hardness_ev 3.925

PM7_Global_Softness_ev 0.25477707006369427

PM7_Chemical_Potential_ev -4.928

PM7_Electronigativity_ev 4.928

PM7_Back_Donation_Energy_ev -0.98125

PM7_Electrophilicity_ev 3.0936540127388534

OPENEYE_Name 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetic acid

SMILES c1cc(ccc1C2CCC(CC2)CC(=O)O)N3C(=O)c4c(ncnc4OCC3)N

Canonical_SMILES OC(=O)C[C@@H]1CC[C@H](CC1)c1ccc(cc1)N1CCOc2c(C1=O)c(N)ncn2

InChI 1/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/f/h26H,22H2

InChI_3D 1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/t13-,14-

AuxInfo 1/1/N:15,16,13,14,1,2,3,4,17,18,21,5,20,19,7,8,12,6,9,10,11,25,22,23,24,27,29,26,28/E:(1,2)(3,4)(5,6)(7,8)(26,27)/F:15,16,13,14,1,2,3,4,17,18,21,5,20,19,7,8,12,6,9,10,11,25,22,23,24,29,27,26,28/E:(1,2)(3,4)(5,6)(7,8)/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;s6;;;;s13;s14;;s17;s7s13s14;s15s16;s12s20;d5s9;s5d10;s8s11s17;s9;d11;d12;s10s18;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s25;s25;s29;/rC:-.4529,3.4205,0;-1.8082,2.3372,0;.1747,2.6353,0;-1.1806,1.552,0;3.9567,-.5076,0;2.222,.5029,0;-1.4411,3.2675,0;-.1859,1.6971,0;3.0895,1.006,0;2.2192,-.5026,0;1.429,1.1418,0;-4.211,8.7875,0;-3.3896,5.1517,0;-1.6551,5.112,0;-3.3666,6.1566,0;-1.6321,6.117,0;;.436,-.9143,0;-2.5337,4.6345,0;-2.4877,6.6444,0;-3.5843,8.0082,0;3.9596,.4979,0;3.0837,-1.0052,0;.4384,.9159,0;3.091,2.006,0;1.654,2.1161,0;-3.8494,9.7198,0;1.4241,-1.1362,0;-5.1992,8.6345,0;-.2714,3.8864,0;-2.3026,2.2629,0;.6688,2.7118,0;-1.3641,1.0869,0;4.3887,-.7594,0;-3.5704,4.6855,0;-3.88,5.2493,0;-1.1607,5.1871,0;-1.4958,4.6381,0;-3.8607,6.0801,0;-3.5287,6.6296,0;-1.4485,6.5821,0;-1.142,6.0179,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-2.8634,4.2586,0;-2.1569,7.0193,0;-3.1947,8.3215,0;-3.974,7.6949,0;2.6584,2.2566,0;3.5244,2.2553,0;-5.5125,9.0241,0;

Duplicates DB14887

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14887.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14887.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14887.sdf

Formula	C₂₁H₂₄N₄O₄
MW	396.45
InChIKey	GEVVQZHMFVFGLN-LKZWBKFGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	3.4927
PSA	118.64
MR	111.138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.96598
PM7_Total_Energy_ev	-4829.8669
PM7_Electronic_Energy_ev	-38996.09535
PM7_Dipole_Debye	4.43109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	-1.003
PM7_COSMO_Area_square_ang	396.7
PM7_COSMO_Volue_cubic_ang	458.87
PM7_Electron_Affinity_ev	1.003
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	7.85
PM7_Global_Hardness_ev	3.925
PM7_Global_Softness_ev	0.25477707006369427
PM7_Chemical_Potential_ev	-4.928
PM7_Electronigativity_ev	4.928
PM7_Back_Donation_Energy_ev	-0.98125
PM7_Electrophilicity_ev	3.0936540127388534
OPENEYE_Name	2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetic acid
SMILES	c1cc(ccc1C2CCC(CC2)CC(=O)O)N3C(=O)c4c(ncnc4OCC3)N
Canonical_SMILES	OC(=O)C[C@@H]1CC[C@H](CC1)c1ccc(cc1)N1CCOc2c(C1=O)c(N)ncn2
InChI	1/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/f/h26H,22H2
InChI_3D	1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/t13-,14-
AuxInfo	1/1/N:15,16,13,14,1,2,3,4,17,18,21,5,20,19,7,8,12,6,9,10,11,25,22,23,24,27,29,26,28/E:(1,2)(3,4)(5,6)(7,8)(26,27)/F:15,16,13,14,1,2,3,4,17,18,21,5,20,19,7,8,12,6,9,10,11,25,22,23,24,29,27,26,28/E:(1,2)(3,4)(5,6)(7,8)/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;s6;;;;s13;s14;;s17;s7s13s14;s15s16;s12s20;d5s9;s5d10;s8s11s17;s9;d11;d12;s10s18;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s25;s25;s29;/rC:-.4529,3.4205,0;-1.8082,2.3372,0;.1747,2.6353,0;-1.1806,1.552,0;3.9567,-.5076,0;2.222,.5029,0;-1.4411,3.2675,0;-.1859,1.6971,0;3.0895,1.006,0;2.2192,-.5026,0;1.429,1.1418,0;-4.211,8.7875,0;-3.3896,5.1517,0;-1.6551,5.112,0;-3.3666,6.1566,0;-1.6321,6.117,0;;.436,-.9143,0;-2.5337,4.6345,0;-2.4877,6.6444,0;-3.5843,8.0082,0;3.9596,.4979,0;3.0837,-1.0052,0;.4384,.9159,0;3.091,2.006,0;1.654,2.1161,0;-3.8494,9.7198,0;1.4241,-1.1362,0;-5.1992,8.6345,0;-.2714,3.8864,0;-2.3026,2.2629,0;.6688,2.7118,0;-1.3641,1.0869,0;4.3887,-.7594,0;-3.5704,4.6855,0;-3.88,5.2493,0;-1.1607,5.1871,0;-1.4958,4.6381,0;-3.8607,6.0801,0;-3.5287,6.6296,0;-1.4485,6.5821,0;-1.142,6.0179,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-2.8634,4.2586,0;-2.1569,7.0193,0;-3.1947,8.3215,0;-3.974,7.6949,0;2.6584,2.2566,0;3.5244,2.2553,0;-5.5125,9.0241,0;
Duplicates	DB14887
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14887.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14887.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14887.sdf