CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06858_s0_p7 (6176)

Formula C₂₃H₃₇N₅O₂

MW 415.58

InChIKey MMLOIDMSBRJZAE-JVPAIHHJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 67

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 69

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 2.26

logP 2.5972

PSA 118.06

MR 125.584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 245.39064

PM7_Total_Energy_ev -4832.98443

PM7_Electronic_Energy_ev -45848.05751

PM7_Dipole_Debye 24.46346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.344

PM7_LUMO_Energy_ev -6.812

PM7_COSMO_Area_square_ang 438.94

PM7_COSMO_Volue_cubic_ang 541.85

PM7_Electron_Affinity_ev 6.812

PM7_Ionization_Energy_ev 14.344

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -10.578

PM7_Electronigativity_ev 10.578

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 14.8558263409453

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

SMILES c1cc(ccc1C(=[NH2+])N)CNC(=O)C2CCCN2C(=O)C[NH2+]C3CCCCCCC3

Canonical_SMILES O=C([C@@H]1CCCN1C(=O)C[NH2+]C1CCCCCCC1)NCc1ccc(cc1)C(=[NH2])N

InChI 1/C23H35N5O2/c24-22(25)18-12-10-17(11-13-18)15-27-23(30)20-9-6-14-28(20)21(29)16-26-19-7-4-2-1-3-5-8-19/h10-13,19-20,26H,1-9,14-16H2,(H3,24,25)(H,27,30)/p+2/fC23H37N5O2/h26-27H,24-25H2/q+2

InChI_3D 1S/C23H36N5O2/c24-22(25)18-12-10-17(11-13-18)15-27-23(30)20-9-6-14-28(20)21(29)16-26-19-7-4-2-1-3-5-8-19/h10-13,19-20,26H,1-9,14-16,24-25H2,(H,27,30)/p+1/t20-/m0/s1

AuxInfo 1/1/N:10,11,12,13,14,15,17,18,16,3,4,1,2,19,22,23,6,5,21,20,9,7,8,24,26,28,27,25,30,29/E:(2,3)(4,5)(7,8)(10,11)(12,13)(24,25)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;s11;s12;;s15;s13;s14;s15;s8s16;s17s18;s6;s9;d7;s9s19s20;s7;s8s22;s21s23;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s26;s26;s27;s28;s24;s28;/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;-3.7748,7.5745,0;-2.7662,7.5781,0;-4.4839,6.8622,0;-2.0505,6.8726,0;-4.4766,5.8573,0;;1.0015,0,0;-2.0431,5.8675,0;-3.7608,5.1518,0;-.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;-4.2085,7.8233,0;-3.6469,8.0578,0;-2.8979,8.0604,0;-2.3347,7.8307,0;-4.9661,6.7301,0;-4.7356,7.2943,0;-1.8036,7.3074,0;-1.5666,6.7467,0;-4.7234,5.4225,0;-4.9605,5.9832,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.5606,5.9988,0;-1.7929,5.4346,0;-3.6268,4.6701,0;-4.1917,4.8981,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-2.8788,4.6789,0;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 DB06858_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06858_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06858_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06858_s0_p7.sdf

Formula	C₂₃H₃₇N₅O₂
MW	415.58
InChIKey	MMLOIDMSBRJZAE-JVPAIHHJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	67
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	69
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	2.26
logP	2.5972
PSA	118.06
MR	125.584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	245.39064
PM7_Total_Energy_ev	-4832.98443
PM7_Electronic_Energy_ev	-45848.05751
PM7_Dipole_Debye	24.46346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.344
PM7_LUMO_Energy_ev	-6.812
PM7_COSMO_Area_square_ang	438.94
PM7_COSMO_Volue_cubic_ang	541.85
PM7_Electron_Affinity_ev	6.812
PM7_Ionization_Energy_ev	14.344
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-10.578
PM7_Electronigativity_ev	10.578
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	14.8558263409453
OPENEYE_Name	[2-[(2~{S})-2-[[4-[amino(azaniumylidene)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]-cyclooctyl-ammonium
SMILES	c1cc(ccc1C(=[NH2+])N)CNC(=O)C2CCCN2C(=O)C[NH2+]C3CCCCCCC3
Canonical_SMILES	O=C([C@@H]1CCCN1C(=O)C[NH2+]C1CCCCCCC1)NCc1ccc(cc1)C(=[NH2])N
InChI	1/C23H35N5O2/c24-22(25)18-12-10-17(11-13-18)15-27-23(30)20-9-6-14-28(20)21(29)16-26-19-7-4-2-1-3-5-8-19/h10-13,19-20,26H,1-9,14-16H2,(H3,24,25)(H,27,30)/p+2/fC23H37N5O2/h26-27H,24-25H2/q+2
InChI_3D	1S/C23H36N5O2/c24-22(25)18-12-10-17(11-13-18)15-27-23(30)20-9-6-14-28(20)21(29)16-26-19-7-4-2-1-3-5-8-19/h10-13,19-20,26H,1-9,14-16,24-25H2,(H,27,30)/p+1/t20-/m0/s1
AuxInfo	1/1/N:10,11,12,13,14,15,17,18,16,3,4,1,2,19,22,23,6,5,21,20,9,7,8,24,26,28,27,25,30,29/E:(2,3)(4,5)(7,8)(10,11)(12,13)(24,25)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;s11;s12;;s15;s13;s14;s15;s8s16;s17s18;s6;s9;d7;s9s19s20;s7;s8s22;s21s23;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s26;s26;s27;s28;s24;s28;/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;-3.7748,7.5745,0;-2.7662,7.5781,0;-4.4839,6.8622,0;-2.0505,6.8726,0;-4.4766,5.8573,0;;1.0015,0,0;-2.0431,5.8675,0;-3.7608,5.1518,0;-.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;-4.2085,7.8233,0;-3.6469,8.0578,0;-2.8979,8.0604,0;-2.3347,7.8307,0;-4.9661,6.7301,0;-4.7356,7.2943,0;-1.8036,7.3074,0;-1.5666,6.7467,0;-4.7234,5.4225,0;-4.9605,5.9832,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.5606,5.9988,0;-1.7929,5.4346,0;-3.6268,4.6701,0;-4.1917,4.8981,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-2.8788,4.6789,0;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	DB06858_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06858_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06858_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06858_s0_p7.sdf