CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04771_p0_t0 (5103)

Formula C₂₃H₃₅N₇O₅

MW 489.57

InChIKey FIZYZWLGMGGGBJ-MGGIRSRZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 72

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -1.34

logP 3.435

PSA 192.57

MR 135.783

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.07608

PM7_Total_Energy_ev -6075.49477

PM7_Electronic_Energy_ev -56424.56126

PM7_Dipole_Debye 7.27094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev -1.561

PM7_COSMO_Area_square_ang 516.76

PM7_COSMO_Volue_cubic_ang 605.63

PM7_Electron_Affinity_ev 1.561

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 7.169

PM7_Global_Hardness_ev 3.5845

PM7_Global_Softness_ev 0.2789789370902497

PM7_Chemical_Potential_ev -5.1455

PM7_Electronigativity_ev 5.1455

PM7_Back_Donation_Energy_ev -0.896125

PM7_Electrophilicity_ev 3.6931469172827454

OPENEYE_Name (2~{S})-~{N}-(4-guanidinobutyl)-1-[(2~{S})-4-methyl-2-[(4-nitrobenzoyl)amino]pentanoyl]pyrrolidine-2-carboxamide

SMILES c1cc(ccc1C(=O)NC(C(=O)N2CCCC2C(=O)NCCCCN=C(N)N)CC(C)C)[N+](=O)[O-]

Canonical_SMILES CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N)NC(=O)c1ccc(cc1)[N](=O)O)C

InChI 1/C23H35N7O5/c1-15(2)14-18(28-20(31)16-7-9-17(10-8-16)30(34)35)22(33)29-13-5-6-19(29)21(32)26-11-3-4-12-27-23(24)25/h7-10,15,18-19H,3-6,11-14H2,1-2H3,(H,26,32)(H,28,31)(H4,24,25,27)/f/h26,28H,24-25H2

InChI_3D 1S/C23H36N7O5/c1-15(2)14-18(28-20(31)16-7-9-17(10-8-16)30(34)35)22(33)29-13-5-6-19(29)21(32)26-11-3-4-12-27-23(24)25/h7-10,15,18-19H,3-6,11-14H2,1-2H3,(H,26,32)(H,28,31)(H,34,35)(H4,24,25,27)/t18-,19-/m0/s1

AuxInfo 1/1/N:15,16,18,17,11,12,1,2,3,4,21,20,13,19,23,5,6,22,14,7,8,9,10,26,27,29,24,28,25,30,32,33,34,31,35/E:(1,2)(7,8)(9,10)(24,25)(34,35)/F:m/E:m/CRV:30.5/rA:70cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s11;s11;s8s12;;;;s17;;s17;s18;s9s19;s15s16s19;d10s20;s9s13s14;s10;s10;s7s22;s8s21;s6;s30;d7;d8;d9;d30;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s26;s27;s27;s28;s29;/rC:2.6287,5.525,0;1.1248,6.3902,0;3.13,6.3963,0;1.6261,7.2615,0;1.6287,5.5264,0;2.6312,7.269,0;1.13,4.6596,0;1.8142,1.8173,0;.4981,3.2926,0;4.8087,-3.3821,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.6036,5.6554,0;-2.969,5.2873,0;4.3115,-.7834,0;3.8124,.0831,0;-1.2355,4.2899,0;4.8105,-1.65,0;3.3133,.9497,0;-.3687,3.7913,0;-2.1022,4.7886,0;5.3096,-2.5166,0;.5008,1.5426,0;5.3078,-4.2486,0;3.8087,-3.381,0;.13,4.6581,0;2.8142,1.8162,0;3.1299,8.1358,0;4.1299,8.1373,0;1.6313,3.7943,0;1.3151,2.6838,0;1.3634,3.7939,0;2.6286,9.001,0;2.8788,5.092,0;.6248,6.3887,0;3.63,6.3956,0;1.3742,7.6934,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.1702,5.4061,0;-2.037,5.9048,0;-1.3542,6.0888,0;-2.7197,5.7207,0;-3.2184,4.8539,0;-3.4024,5.5366,0;4.7447,-.5339,0;3.8782,-1.033,0;4.2457,.3327,0;3.3791,-.1664,0;-.9861,4.7233,0;-1.4848,3.8566,0;5.2438,-1.4005,0;4.3773,-1.8995,0;2.88,.7001,0;3.7466,1.1992,0;-.618,3.3579,0;-2.3516,4.3552,0;5.8078,-4.2491,0;5.0573,-4.6814,0;3.5582,-3.8137,0;3.5592,-2.9477,0;-.1206,5.0907,0;3.0647,2.249,0;

Duplicates DB04771_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04771_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04771_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04771_p0_t0.sdf

Formula	C₂₃H₃₅N₇O₅
MW	489.57
InChIKey	FIZYZWLGMGGGBJ-MGGIRSRZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	72
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-1.34
logP	3.435
PSA	192.57
MR	135.783
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.07608
PM7_Total_Energy_ev	-6075.49477
PM7_Electronic_Energy_ev	-56424.56126
PM7_Dipole_Debye	7.27094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	-1.561
PM7_COSMO_Area_square_ang	516.76
PM7_COSMO_Volue_cubic_ang	605.63
PM7_Electron_Affinity_ev	1.561
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	7.169
PM7_Global_Hardness_ev	3.5845
PM7_Global_Softness_ev	0.2789789370902497
PM7_Chemical_Potential_ev	-5.1455
PM7_Electronigativity_ev	5.1455
PM7_Back_Donation_Energy_ev	-0.896125
PM7_Electrophilicity_ev	3.6931469172827454
OPENEYE_Name	(2~{S})-~{N}-(4-guanidinobutyl)-1-[(2~{S})-4-methyl-2-[(4-nitrobenzoyl)amino]pentanoyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1C(=O)NC(C(=O)N2CCCC2C(=O)NCCCCN=C(N)N)CC(C)C)[N+](=O)[O-]
Canonical_SMILES	CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N)NC(=O)c1ccc(cc1)[N](=O)O)C
InChI	1/C23H35N7O5/c1-15(2)14-18(28-20(31)16-7-9-17(10-8-16)30(34)35)22(33)29-13-5-6-19(29)21(32)26-11-3-4-12-27-23(24)25/h7-10,15,18-19H,3-6,11-14H2,1-2H3,(H,26,32)(H,28,31)(H4,24,25,27)/f/h26,28H,24-25H2
InChI_3D	1S/C23H36N7O5/c1-15(2)14-18(28-20(31)16-7-9-17(10-8-16)30(34)35)22(33)29-13-5-6-19(29)21(32)26-11-3-4-12-27-23(24)25/h7-10,15,18-19H,3-6,11-14H2,1-2H3,(H,26,32)(H,28,31)(H,34,35)(H4,24,25,27)/t18-,19-/m0/s1
AuxInfo	1/1/N:15,16,18,17,11,12,1,2,3,4,21,20,13,19,23,5,6,22,14,7,8,9,10,26,27,29,24,28,25,30,32,33,34,31,35/E:(1,2)(7,8)(9,10)(24,25)(34,35)/F:m/E:m/CRV:30.5/rA:70cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s11;s11;s8s12;;;;s17;;s17;s18;s9s19;s15s16s19;d10s20;s9s13s14;s10;s10;s7s22;s8s21;s6;s30;d7;d8;d9;d30;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s26;s27;s27;s28;s29;/rC:2.6287,5.525,0;1.1248,6.3902,0;3.13,6.3963,0;1.6261,7.2615,0;1.6287,5.5264,0;2.6312,7.269,0;1.13,4.6596,0;1.8142,1.8173,0;.4981,3.2926,0;4.8087,-3.3821,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.6036,5.6554,0;-2.969,5.2873,0;4.3115,-.7834,0;3.8124,.0831,0;-1.2355,4.2899,0;4.8105,-1.65,0;3.3133,.9497,0;-.3687,3.7913,0;-2.1022,4.7886,0;5.3096,-2.5166,0;.5008,1.5426,0;5.3078,-4.2486,0;3.8087,-3.381,0;.13,4.6581,0;2.8142,1.8162,0;3.1299,8.1358,0;4.1299,8.1373,0;1.6313,3.7943,0;1.3151,2.6838,0;1.3634,3.7939,0;2.6286,9.001,0;2.8788,5.092,0;.6248,6.3887,0;3.63,6.3956,0;1.3742,7.6934,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.1702,5.4061,0;-2.037,5.9048,0;-1.3542,6.0888,0;-2.7197,5.7207,0;-3.2184,4.8539,0;-3.4024,5.5366,0;4.7447,-.5339,0;3.8782,-1.033,0;4.2457,.3327,0;3.3791,-.1664,0;-.9861,4.7233,0;-1.4848,3.8566,0;5.2438,-1.4005,0;4.3773,-1.8995,0;2.88,.7001,0;3.7466,1.1992,0;-.618,3.3579,0;-2.3516,4.3552,0;5.8078,-4.2491,0;5.0573,-4.6814,0;3.5582,-3.8137,0;3.5592,-2.9477,0;-.1206,5.0907,0;3.0647,2.249,0;
Duplicates	DB04771_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04771_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04771_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04771_p0_t0.sdf