CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06850_s0_p7 (6167)

Formula C₂₁H₃₃N₅O₂

MW 387.52

InChIKey RYKFVFFOIYLADT-OXTPSFBJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 1.817

PSA 118.06

MR 115.97

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 249.9586

PM7_Total_Energy_ev -4533.56441

PM7_Electronic_Energy_ev -38782.37774

PM7_Dipole_Debye 21.5559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.295

PM7_LUMO_Energy_ev -6.581

PM7_COSMO_Area_square_ang 433.83

PM7_COSMO_Volue_cubic_ang 489.88

PM7_Electron_Affinity_ev 6.581

PM7_Ionization_Energy_ev 14.295

PM7_Energy_Gap_ev 7.714

PM7_Global_Hardness_ev 3.857

PM7_Global_Softness_ev 0.25926886180969666

PM7_Chemical_Potential_ev -10.438

PM7_Electronigativity_ev 10.438

PM7_Back_Donation_Energy_ev -0.96425

PM7_Electrophilicity_ev 14.123910292973815

OPENEYE_Name [2-[(2~{S})-2-[[4-[amino(azaniumylidene)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]-cyclohexyl-ammonium

SMILES c1cc(ccc1C(=[NH2+])N)CNC(=O)C2CCCN2C(=O)C[NH2+]C3CCCCC3

Canonical_SMILES O=C([C@@H]1CCCN1C(=O)C[NH2+]C1CCCCC1)NCc1ccc(cc1)C(=[NH2])N

InChI 1/C21H31N5O2/c22-20(23)16-10-8-15(9-11-16)13-25-21(28)18-7-4-12-26(18)19(27)14-24-17-5-2-1-3-6-17/h8-11,17-18,24H,1-7,12-14H2,(H3,22,23)(H,25,28)/p+2/fC21H33N5O2/h24-25H,22-23H2/q+2

InChI_3D 1S/C21H32N5O2/c22-20(23)16-10-8-15(9-11-16)13-25-21(28)18-7-4-12-26(18)19(27)14-24-17-5-2-1-3-6-17/h8-11,17-18,24H,1-7,12-14,22-23H2,(H,25,28)/p+1/t18-/m0/s1

AuxInfo 1/1/N:10,11,12,13,15,16,14,3,4,1,2,17,20,21,6,5,19,18,9,7,8,22,24,26,25,23,28,27/E:(2,3)(5,6)(8,9)(10,11)(22,23)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCN+NNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;;s13;s11;s12;s13;s8s14;s15s16;s6;s9;d7;s9s17s18;s7;s8s20;s19s21;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s24;s24;s25;s26;s22;s26;/rC:3.8157,-1.6609,0;5.3192,-.795,0;3.314,-.7898,0;4.8175,.0761,0;4.8157,-1.659,0;3.8124,.0831,0;5.3148,-2.5256,0;1.8142,1.8173,0;.4981,3.2926,0;-3.4391,7.0521,0;-2.4538,6.8809,0;-4.0845,6.2882,0;;1.0015,0,0;-2.1105,5.9361,0;-3.7411,5.3434,0;-.3065,.9518,0;1.3133,.9518,0;-2.7523,5.1626,0;3.3133,.9497,0;-.3687,3.7913,0;4.8139,-3.3911,0;.5008,1.5426,0;6.3148,-2.5266,0;2.8142,1.8162,0;-1.2355,4.2899,0;1.3151,2.6838,0;1.3634,3.7939,0;3.5659,-2.094,0;5.8192,-.7962,0;2.814,-.7907,0;5.0692,.5081,0;-3.8718,7.3027,0;-3.2683,7.522,0;-2.4546,7.3809,0;-1.9615,6.9679,0;-4.5178,6.0388,0;-4.4049,6.672,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.6778,6.1868,0;-1.7877,5.5542,0;-3.7433,4.8434,0;-4.2337,5.2578,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-2.9245,4.6932,0;3.7466,1.1992,0;2.88,.7001,0;-.618,3.3579,0;-.1193,4.2247,0;5.0634,-3.8243,0;6.5653,-2.0939,0;6.5643,-2.9599,0;3.0647,2.249,0;-.9861,4.7233,0;4.3139,-3.3905,0;-1.4848,3.8566,0;

Duplicates DB06850_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06850_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06850_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06850_s0_p7.sdf

Formula	C₂₁H₃₃N₅O₂
MW	387.52
InChIKey	RYKFVFFOIYLADT-OXTPSFBJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	1.817
PSA	118.06
MR	115.97
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	249.9586
PM7_Total_Energy_ev	-4533.56441
PM7_Electronic_Energy_ev	-38782.37774
PM7_Dipole_Debye	21.5559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.295
PM7_LUMO_Energy_ev	-6.581
PM7_COSMO_Area_square_ang	433.83
PM7_COSMO_Volue_cubic_ang	489.88
PM7_Electron_Affinity_ev	6.581
PM7_Ionization_Energy_ev	14.295
PM7_Energy_Gap_ev	7.714
PM7_Global_Hardness_ev	3.857
PM7_Global_Softness_ev	0.25926886180969666
PM7_Chemical_Potential_ev	-10.438
PM7_Electronigativity_ev	10.438
PM7_Back_Donation_Energy_ev	-0.96425
PM7_Electrophilicity_ev	14.123910292973815
OPENEYE_Name	[2-[(2~{S})-2-[[4-[amino(azaniumylidene)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]-cyclohexyl-ammonium
SMILES	c1cc(ccc1C(=[NH2+])N)CNC(=O)C2CCCN2C(=O)C[NH2+]C3CCCCC3
Canonical_SMILES	O=C([C@@H]1CCCN1C(=O)C[NH2+]C1CCCCC1)NCc1ccc(cc1)C(=[NH2])N
InChI	1/C21H31N5O2/c22-20(23)16-10-8-15(9-11-16)13-25-21(28)18-7-4-12-26(18)19(27)14-24-17-5-2-1-3-6-17/h8-11,17-18,24H,1-7,12-14H2,(H3,22,23)(H,25,28)/p+2/fC21H33N5O2/h24-25H,22-23H2/q+2
InChI_3D	1S/C21H32N5O2/c22-20(23)16-10-8-15(9-11-16)13-25-21(28)18-7-4-12-26(18)19(27)14-24-17-5-2-1-3-6-17/h8-11,17-18,24H,1-7,12-14,22-23H2,(H,25,28)/p+1/t18-/m0/s1
AuxInfo	1/1/N:10,11,12,13,15,16,14,3,4,1,2,17,20,21,6,5,19,18,9,7,8,22,24,26,25,23,28,27/E:(2,3)(5,6)(8,9)(10,11)(22,23)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCN+NNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;;s13;s11;s12;s13;s8s14;s15s16;s6;s9;d7;s9s17s18;s7;s8s20;s19s21;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s24;s24;s25;s26;s22;s26;/rC:3.8157,-1.6609,0;5.3192,-.795,0;3.314,-.7898,0;4.8175,.0761,0;4.8157,-1.659,0;3.8124,.0831,0;5.3148,-2.5256,0;1.8142,1.8173,0;.4981,3.2926,0;-3.4391,7.0521,0;-2.4538,6.8809,0;-4.0845,6.2882,0;;1.0015,0,0;-2.1105,5.9361,0;-3.7411,5.3434,0;-.3065,.9518,0;1.3133,.9518,0;-2.7523,5.1626,0;3.3133,.9497,0;-.3687,3.7913,0;4.8139,-3.3911,0;.5008,1.5426,0;6.3148,-2.5266,0;2.8142,1.8162,0;-1.2355,4.2899,0;1.3151,2.6838,0;1.3634,3.7939,0;3.5659,-2.094,0;5.8192,-.7962,0;2.814,-.7907,0;5.0692,.5081,0;-3.8718,7.3027,0;-3.2683,7.522,0;-2.4546,7.3809,0;-1.9615,6.9679,0;-4.5178,6.0388,0;-4.4049,6.672,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.6778,6.1868,0;-1.7877,5.5542,0;-3.7433,4.8434,0;-4.2337,5.2578,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-2.9245,4.6932,0;3.7466,1.1992,0;2.88,.7001,0;-.618,3.3579,0;-.1193,4.2247,0;5.0634,-3.8243,0;6.5653,-2.0939,0;6.5643,-2.9599,0;3.0647,2.249,0;-.9861,4.7233,0;4.3139,-3.3905,0;-1.4848,3.8566,0;
Duplicates	DB06850_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06850_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06850_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06850_s0_p7.sdf