CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06635_s0_p0_t1 (5972)

Formula C₂₅H₂₇N₄O₄

MW 447.51

InChIKey PFGVNLZDWRZPJW-OHYNRIEXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.6215

PSA 132.9

MR 128.07

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.53459

PM7_Total_Energy_ev -5353.26711

PM7_Electronic_Energy_ev -46249.28594

PM7_Dipole_Debye 30.38536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.454

PM7_LUMO_Energy_ev -4.563

PM7_COSMO_Area_square_ang 460.73

PM7_COSMO_Volue_cubic_ang 545.81

PM7_Electron_Affinity_ev 4.563

PM7_Ionization_Energy_ev 10.454

PM7_Energy_Gap_ev 5.891

PM7_Global_Hardness_ev 2.9455

PM7_Global_Softness_ev 0.3395009336275675

PM7_Chemical_Potential_ev -7.5085

PM7_Electronigativity_ev 7.5085

PM7_Back_Donation_Energy_ev -0.736375

PM7_Electrophilicity_ev 9.57011920726532

OPENEYE_Name [amino-[3-[(2~{S},3~{R})-2-methoxycarbonyl-3-[[4-(1-oxo-4-pyridyl)benzoyl]amino]butyl]phenyl]methylene]ammonium

SMILES c1cc(cc(c1)CC(C(=O)OC)C(C)NC(=O)c2ccc(cc2)c3ccn(=O)cc3)C(=[NH2+])N

Canonical_SMILES COC(=O)[C@H]([C@H](NC(=O)c1ccc(cc1)c1ccn(=O)cc1)C)Cc1cccc(c1)C(=[NH2])N

InChI 1/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/p+1/fC25H27N4O4/h28H,26-27H2/q+1

InChI_3D 1S/C25H27N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15,26-27H2,1-2H3,(H,28,30)/t16-,22+/m1/s1

AuxInfo 1/1/N:21,22,1,7,4,2,3,5,6,13,14,15,16,8,23,25,12,9,17,10,11,24,18,19,20,27,29,28,26,30,31,32,33/E:(6,7)(8,9)(10,11)(12,13)(26,27)/F:m/E:m/CRV:29.5/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;;;d13;s14;s9s13d14;s11;s10;;;;s12;s20s23;s21s24;s15d16;s18;s19s25;d18;d19;d20;d26;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s27;s27;s28;s29;s29;/rC:5.3789,-6.3779,0;-.8675,-1.4975,0;.8675,-1.4975,0;5.8764,-5.5104,0;-.8675,-2.5027,0;.8675,-2.5027,0;4.3737,-6.3779,0;4.3737,-4.6429,0;0,-1,0;0,-3.0104,0;5.3789,-4.6429,0;3.866,-5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;5.8802,-3.7776,0;0,-4.0104,0;1.866,-6.5104,0;-.134,-5.5104,0;1,-8.0104,0;2.866,-5.5104,0;1.866,-5.5104,0;.866,-5.5104,0;0,2.0104,0;5.3814,-2.9109,0;.866,-4.5104,0;6.8802,-3.7791,0;-.866,-4.5104,0;2.7321,-7.0104,0;0,3.0104,0;1,-7.0104,0;5.6296,-6.8106,0;-1.3001,-1.2469,0;1.3001,-1.2469,0;6.3764,-5.5104,0;-1.3012,-2.7514,0;1.3012,-2.7514,0;4.125,-6.8116,0;4.125,-4.2092,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.134,-5.0104,0;-.634,-5.5104,0;-.134,-6.0104,0;.5,-8.0104,0;1.5,-8.0104,0;1,-8.5104,0;2.866,-5.0104,0;2.866,-6.0104,0;1.866,-5.0104,0;.866,-6.0104,0;4.8814,-2.9101,0;5.6321,-2.4782,0;1.299,-4.2604,0;7.1308,-3.3464,0;7.1296,-4.2124,0;

Duplicates DB06635_s0_p0_t1;DB06635_s0_p7_t0;DB06635_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06635_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06635_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06635_s0_p0_t1.sdf

Formula	C₂₅H₂₇N₄O₄
MW	447.51
InChIKey	PFGVNLZDWRZPJW-OHYNRIEXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.6215
PSA	132.9
MR	128.07
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.53459
PM7_Total_Energy_ev	-5353.26711
PM7_Electronic_Energy_ev	-46249.28594
PM7_Dipole_Debye	30.38536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.454
PM7_LUMO_Energy_ev	-4.563
PM7_COSMO_Area_square_ang	460.73
PM7_COSMO_Volue_cubic_ang	545.81
PM7_Electron_Affinity_ev	4.563
PM7_Ionization_Energy_ev	10.454
PM7_Energy_Gap_ev	5.891
PM7_Global_Hardness_ev	2.9455
PM7_Global_Softness_ev	0.3395009336275675
PM7_Chemical_Potential_ev	-7.5085
PM7_Electronigativity_ev	7.5085
PM7_Back_Donation_Energy_ev	-0.736375
PM7_Electrophilicity_ev	9.57011920726532
OPENEYE_Name	[amino-[3-[(2~{S},3~{R})-2-methoxycarbonyl-3-[[4-(1-oxo-4-pyridyl)benzoyl]amino]butyl]phenyl]methylene]ammonium
SMILES	c1cc(cc(c1)CC(C(=O)OC)C(C)NC(=O)c2ccc(cc2)c3ccn(=O)cc3)C(=[NH2+])N
Canonical_SMILES	COC(=O)[C@H]([C@H](NC(=O)c1ccc(cc1)c1ccn(=O)cc1)C)Cc1cccc(c1)C(=[NH2])N
InChI	1/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/p+1/fC25H27N4O4/h28H,26-27H2/q+1
InChI_3D	1S/C25H27N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15,26-27H2,1-2H3,(H,28,30)/t16-,22+/m1/s1
AuxInfo	1/1/N:21,22,1,7,4,2,3,5,6,13,14,15,16,8,23,25,12,9,17,10,11,24,18,19,20,27,29,28,26,30,31,32,33/E:(6,7)(8,9)(10,11)(12,13)(26,27)/F:m/E:m/CRV:29.5/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;;;d13;s14;s9s13d14;s11;s10;;;;s12;s20s23;s21s24;s15d16;s18;s19s25;d18;d19;d20;d26;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s27;s27;s28;s29;s29;/rC:5.3789,-6.3779,0;-.8675,-1.4975,0;.8675,-1.4975,0;5.8764,-5.5104,0;-.8675,-2.5027,0;.8675,-2.5027,0;4.3737,-6.3779,0;4.3737,-4.6429,0;0,-1,0;0,-3.0104,0;5.3789,-4.6429,0;3.866,-5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;5.8802,-3.7776,0;0,-4.0104,0;1.866,-6.5104,0;-.134,-5.5104,0;1,-8.0104,0;2.866,-5.5104,0;1.866,-5.5104,0;.866,-5.5104,0;0,2.0104,0;5.3814,-2.9109,0;.866,-4.5104,0;6.8802,-3.7791,0;-.866,-4.5104,0;2.7321,-7.0104,0;0,3.0104,0;1,-7.0104,0;5.6296,-6.8106,0;-1.3001,-1.2469,0;1.3001,-1.2469,0;6.3764,-5.5104,0;-1.3012,-2.7514,0;1.3012,-2.7514,0;4.125,-6.8116,0;4.125,-4.2092,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.134,-5.0104,0;-.634,-5.5104,0;-.134,-6.0104,0;.5,-8.0104,0;1.5,-8.0104,0;1,-8.5104,0;2.866,-5.0104,0;2.866,-6.0104,0;1.866,-5.0104,0;.866,-6.0104,0;4.8814,-2.9101,0;5.6321,-2.4782,0;1.299,-4.2604,0;7.1308,-3.3464,0;7.1296,-4.2124,0;
Duplicates	DB06635_s0_p0_t1;DB06635_s0_p7_t0;DB06635_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06635_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06635_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06635_s0_p0_t1.sdf