CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04771_p0_t1 (5104)

Formula C₂₃H₃₆N₇O₅

MW 490.58

InChIKey FIZYZWLGMGGGBJ-HDIPHADZNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.27

logP 3.7578

PSA 200.22

MR 138.326

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.51575

PM7_Total_Energy_ev -6083.70677

PM7_Electronic_Energy_ev -57366.59292

PM7_Dipole_Debye 30.94767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.951

PM7_LUMO_Energy_ev -3.267

PM7_COSMO_Area_square_ang 500.94

PM7_COSMO_Volue_cubic_ang 598.24

PM7_Electron_Affinity_ev 3.267

PM7_Ionization_Energy_ev 11.951

PM7_Energy_Gap_ev 8.684

PM7_Global_Hardness_ev 4.342

PM7_Global_Softness_ev 0.2303086135421465

PM7_Chemical_Potential_ev -7.609

PM7_Electronigativity_ev 7.609

PM7_Back_Donation_Energy_ev -1.0855

PM7_Electrophilicity_ev 6.6670751957623215

OPENEYE_Name diaminomethylene-[4-[[(2~{S})-1-[(2~{S})-4-methyl-2-[(4-nitrobenzoyl)amino]pentanoyl]pyrrolidine-2-carbonyl]amino]butyl]ammonium

SMILES c1cc(ccc1C(=O)NC(C(=O)N2CCCC2C(=O)NCCCC[NH+]=C(N)N)CC(C)C)N(=O)=O

Canonical_SMILES CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCCC[NH]=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)/p+1/fC23H36N7O5/h26-28H,24-25H2/q+1

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/h7-10,15,18-19,27H,3-6,11-14,24-25H2,1-2H3,(H,26,32)(H,28,31)/t18-,19-/m0/s1

AuxInfo 1/1/N:15,16,17,18,11,12,1,2,3,4,20,21,13,19,23,5,6,22,14,7,8,9,10,25,26,28,30,27,24,29,31,32,33,34,35/E:(1,2)(7,8)(9,10)(24,25)(34,35)/F:m/E:m/CRV:30.5/rA:71cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s11;s11;s8s12;;;;s17;;s17;s18;s9s19;s15s16s19;s9s13s14;s10;s10;s7s22;s8s20;s6;d10s21;d7;d8;d9;d29;d29;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;s25;s25;s26;s26;s27;s28;s30;/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,-3.382,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.6036,5.6554,0;-2.969,5.2873,0;3.8124,.0831,0;4.3115,-.7834,0;-1.2355,4.2899,0;3.3133,.9497,0;4.8105,-1.65,0;-.3687,3.7913,0;-2.1022,4.7886,0;.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;5.3096,-2.5166,0;1.6313,3.7943,0;1.3151,2.6838,0;1.3634,3.7939,0;4.1299,8.1373,0;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;4.2457,.3327,0;3.3791,-.1664,0;4.7447,-.5339,0;3.8782,-1.033,0;-.9861,4.7233,0;-1.4848,3.8566,0;2.88,.7001,0;3.7466,1.1992,0;5.2438,-1.4005,0;4.3773,-1.8995,0;-.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;5.8096,-2.5171,0;

Duplicates DB04771_p0_t1;DB04771_p7_t0;DB04771_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04771_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04771_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04771_p0_t1.sdf

Formula	C₂₃H₃₆N₇O₅
MW	490.58
InChIKey	FIZYZWLGMGGGBJ-HDIPHADZNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.27
logP	3.7578
PSA	200.22
MR	138.326
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.51575
PM7_Total_Energy_ev	-6083.70677
PM7_Electronic_Energy_ev	-57366.59292
PM7_Dipole_Debye	30.94767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.951
PM7_LUMO_Energy_ev	-3.267
PM7_COSMO_Area_square_ang	500.94
PM7_COSMO_Volue_cubic_ang	598.24
PM7_Electron_Affinity_ev	3.267
PM7_Ionization_Energy_ev	11.951
PM7_Energy_Gap_ev	8.684
PM7_Global_Hardness_ev	4.342
PM7_Global_Softness_ev	0.2303086135421465
PM7_Chemical_Potential_ev	-7.609
PM7_Electronigativity_ev	7.609
PM7_Back_Donation_Energy_ev	-1.0855
PM7_Electrophilicity_ev	6.6670751957623215
OPENEYE_Name	diaminomethylene-[4-[[(2~{S})-1-[(2~{S})-4-methyl-2-[(4-nitrobenzoyl)amino]pentanoyl]pyrrolidine-2-carbonyl]amino]butyl]ammonium
SMILES	c1cc(ccc1C(=O)NC(C(=O)N2CCCC2C(=O)NCCCC[NH+]=C(N)N)CC(C)C)N(=O)=O
Canonical_SMILES	CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCCC[NH]=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)/p+1/fC23H36N7O5/h26-28H,24-25H2/q+1
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/h7-10,15,18-19,27H,3-6,11-14,24-25H2,1-2H3,(H,26,32)(H,28,31)/t18-,19-/m0/s1
AuxInfo	1/1/N:15,16,17,18,11,12,1,2,3,4,20,21,13,19,23,5,6,22,14,7,8,9,10,25,26,28,30,27,24,29,31,32,33,34,35/E:(1,2)(7,8)(9,10)(24,25)(34,35)/F:m/E:m/CRV:30.5/rA:71cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s11;s11;s8s12;;;;s17;;s17;s18;s9s19;s15s16s19;s9s13s14;s10;s10;s7s22;s8s20;s6;d10s21;d7;d8;d9;d29;d29;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;s25;s25;s26;s26;s27;s28;s30;/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,-3.382,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.6036,5.6554,0;-2.969,5.2873,0;3.8124,.0831,0;4.3115,-.7834,0;-1.2355,4.2899,0;3.3133,.9497,0;4.8105,-1.65,0;-.3687,3.7913,0;-2.1022,4.7886,0;.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;5.3096,-2.5166,0;1.6313,3.7943,0;1.3151,2.6838,0;1.3634,3.7939,0;4.1299,8.1373,0;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;4.2457,.3327,0;3.3791,-.1664,0;4.7447,-.5339,0;3.8782,-1.033,0;-.9861,4.7233,0;-1.4848,3.8566,0;2.88,.7001,0;3.7466,1.1992,0;5.2438,-1.4005,0;4.3773,-1.8995,0;-.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;5.8096,-2.5171,0;
Duplicates	DB04771_p0_t1;DB04771_p7_t0;DB04771_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04771_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04771_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04771_p0_t1.sdf