CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07005_p0 (6344)

Formula C₂₂H₂₈N₅O₂

MW 394.5

InChIKey VZFTWWJAUZOJDH-UQRMNHCSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 3.1912

PSA 127.47

MR 117.184

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.21085

PM7_Total_Energy_ev -4596.08333

PM7_Electronic_Energy_ev -40394.96527

PM7_Dipole_Debye 26.31803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.221

PM7_LUMO_Energy_ev -4.6

PM7_COSMO_Area_square_ang 410.21

PM7_COSMO_Volue_cubic_ang 495.42

PM7_Electron_Affinity_ev 4.6

PM7_Ionization_Energy_ev 11.221

PM7_Energy_Gap_ev 6.621

PM7_Global_Hardness_ev 3.3105

PM7_Global_Softness_ev 0.30206917384080956

PM7_Chemical_Potential_ev -7.9105

PM7_Electronigativity_ev 7.9105

PM7_Back_Donation_Energy_ev -0.827625

PM7_Electrophilicity_ev 9.451141859235765

OPENEYE_Name [amino-[4-[[[(2~{S})-1-[(2~{R})-2-amino-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methylene]ammonium

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(cc3)C(=[NH2+])N)N

Canonical_SMILES O=C([C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N)NCc1ccc(cc1)C(=[NH2])N

InChI 1/C22H27N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H3,24,25)(H,26,28)/p+1/fC22H28N5O2/h26H,24-25H2/q+1

InChI_3D 1S/C22H28N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23-25H2,(H,26,28)/t18-,19+/m1/s1

AuxInfo 1/1/N:1,2,3,16,6,7,17,8,9,4,5,18,20,21,11,12,10,22,19,13,14,15,25,24,27,26,23,28,29/E:(2,3)(5,6)(8,9)(10,11)(24,25)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;;s16;s16;s14s17;s11;s12;s15s20;s15s18s19;s13;s22;s14s21;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s24;s24;s25;s25;s26;s27;s27;/rC:-3.8448,5.7912,0;-3.8462,4.7911,0;-2.981,6.295,0;3.8157,-1.6609,0;5.3192,-.795,0;-2.9749,4.2899,0;-2.1097,5.7937,0;3.314,-.7898,0;4.8175,.0761,0;4.8157,-1.659,0;-2.1022,4.7886,0;3.8124,.0831,0;5.3148,-2.5256,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2355,4.2899,0;3.3133,.9497,0;-.3687,3.7913,0;.5008,1.5426,0;6.3148,-2.5266,0;.13,4.6581,0;2.8142,1.8162,0;4.8139,-3.3911,0;1.3151,2.6838,0;1.3634,3.7939,0;-4.2782,6.0405,0;-4.2792,4.5411,0;-2.9825,6.795,0;3.5659,-2.094,0;5.8192,-.7962,0;-2.9756,3.7899,0;-1.6778,6.0457,0;2.814,-.7907,0;5.0692,.5081,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.4848,3.8566,0;-.9861,4.7233,0;3.7466,1.1992,0;2.88,.7001,0;-.618,3.3579,0;6.5653,-2.0939,0;6.5643,-2.9599,0;-.1206,5.0907,0;.63,4.6588,0;3.0647,2.249,0;5.0634,-3.8243,0;4.3139,-3.3905,0;

Duplicates DB07005_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07005_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07005_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07005_p0.sdf

Formula	C₂₂H₂₈N₅O₂
MW	394.5
InChIKey	VZFTWWJAUZOJDH-UQRMNHCSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	3.1912
PSA	127.47
MR	117.184
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.21085
PM7_Total_Energy_ev	-4596.08333
PM7_Electronic_Energy_ev	-40394.96527
PM7_Dipole_Debye	26.31803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.221
PM7_LUMO_Energy_ev	-4.6
PM7_COSMO_Area_square_ang	410.21
PM7_COSMO_Volue_cubic_ang	495.42
PM7_Electron_Affinity_ev	4.6
PM7_Ionization_Energy_ev	11.221
PM7_Energy_Gap_ev	6.621
PM7_Global_Hardness_ev	3.3105
PM7_Global_Softness_ev	0.30206917384080956
PM7_Chemical_Potential_ev	-7.9105
PM7_Electronigativity_ev	7.9105
PM7_Back_Donation_Energy_ev	-0.827625
PM7_Electrophilicity_ev	9.451141859235765
OPENEYE_Name	[amino-[4-[[[(2~{S})-1-[(2~{R})-2-amino-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methylene]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(cc3)C(=[NH2+])N)N
Canonical_SMILES	O=C([C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N)NCc1ccc(cc1)C(=[NH2])N
InChI	1/C22H27N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H3,24,25)(H,26,28)/p+1/fC22H28N5O2/h26H,24-25H2/q+1
InChI_3D	1S/C22H28N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23-25H2,(H,26,28)/t18-,19+/m1/s1
AuxInfo	1/1/N:1,2,3,16,6,7,17,8,9,4,5,18,20,21,11,12,10,22,19,13,14,15,25,24,27,26,23,28,29/E:(2,3)(5,6)(8,9)(10,11)(24,25)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;;s16;s16;s14s17;s11;s12;s15s20;s15s18s19;s13;s22;s14s21;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s24;s24;s25;s25;s26;s27;s27;/rC:-3.8448,5.7912,0;-3.8462,4.7911,0;-2.981,6.295,0;3.8157,-1.6609,0;5.3192,-.795,0;-2.9749,4.2899,0;-2.1097,5.7937,0;3.314,-.7898,0;4.8175,.0761,0;4.8157,-1.659,0;-2.1022,4.7886,0;3.8124,.0831,0;5.3148,-2.5256,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2355,4.2899,0;3.3133,.9497,0;-.3687,3.7913,0;.5008,1.5426,0;6.3148,-2.5266,0;.13,4.6581,0;2.8142,1.8162,0;4.8139,-3.3911,0;1.3151,2.6838,0;1.3634,3.7939,0;-4.2782,6.0405,0;-4.2792,4.5411,0;-2.9825,6.795,0;3.5659,-2.094,0;5.8192,-.7962,0;-2.9756,3.7899,0;-1.6778,6.0457,0;2.814,-.7907,0;5.0692,.5081,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.4848,3.8566,0;-.9861,4.7233,0;3.7466,1.1992,0;2.88,.7001,0;-.618,3.3579,0;6.5653,-2.0939,0;6.5643,-2.9599,0;-.1206,5.0907,0;.63,4.6588,0;3.0647,2.249,0;5.0634,-3.8243,0;4.3139,-3.3905,0;
Duplicates	DB07005_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07005_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07005_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07005_p0.sdf