CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06853_s0_p7 (6172)

Formula C₂₂H₃₅N₅O₂

MW 401.55

InChIKey BYTJPDBCLWUEBU-AXHDIHCINA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 64

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 66

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 1.77

logP 2.2071

PSA 118.06

MR 120.777

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 246.63843

PM7_Total_Energy_ev -4683.2349

PM7_Electronic_Energy_ev -43065.06509

PM7_Dipole_Debye 23.43886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.369

PM7_LUMO_Energy_ev -6.819

PM7_COSMO_Area_square_ang 431.26

PM7_COSMO_Volue_cubic_ang 514.93

PM7_Electron_Affinity_ev 6.819

PM7_Ionization_Energy_ev 14.369

PM7_Energy_Gap_ev 7.55

PM7_Global_Hardness_ev 3.775

PM7_Global_Softness_ev 0.26490066225165565

PM7_Chemical_Potential_ev -10.594

PM7_Electronigativity_ev 10.594

PM7_Back_Donation_Energy_ev -0.94375

PM7_Electrophilicity_ev 14.865276291390728

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

SMILES c1cc(ccc1C(=[NH2+])N)CNC(=O)C2CCCN2C(=O)C[NH2+]C3CCCCCC3

Canonical_SMILES O=C([C@@H]1CCCN1C(=O)C[NH2+]C1CCCCCC1)NCc1ccc(cc1)C(=[NH2])N

InChI 1/C22H33N5O2/c23-21(24)17-11-9-16(10-12-17)14-26-22(29)19-8-5-13-27(19)20(28)15-25-18-6-3-1-2-4-7-18/h9-12,18-19,25H,1-8,13-15H2,(H3,23,24)(H,26,29)/p+2/fC22H35N5O2/h25-26H,23-24H2/q+2

InChI_3D 1S/C22H34N5O2/c23-21(24)17-11-9-16(10-12-17)14-26-22(29)19-8-5-13-27(19)20(28)15-25-18-6-3-1-2-4-7-18/h9-12,18-19,25H,1-8,13-15,23-24H2,(H,26,29)/p+1/t19-/m0/s1

AuxInfo 1/1/N:10,11,12,13,14,16,17,15,3,4,1,2,18,21,22,6,5,20,19,9,7,8,23,25,27,26,24,29,28/E:(1,2)(3,4)(6,7)(9,10)(11,12)(23,24)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCN+NNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;s11;;s14;s12;s13;s14;s8s15;s16s17;s6;s9;d7;s9s18s19;s7;s8s21;s20s22;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;s20;s21;s21;s22;s22;s23;s25;s25;s26;s27;s23;s27;/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;-4.0303,7.0247,0;-3.0992,7.3896,0;-4.3252,6.0618,0;-2.2257,6.8886,0;;1.0015,0,0;-3.7558,5.2321,0;-2.0694,5.8978,0;-.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;-4.5289,7.0615,0;-4.1049,7.5191,0;-3.3811,7.8025,0;-2.7597,7.7567,0;-4.6643,5.6943,0;-4.7588,6.3108,0;-2.0803,7.367,0;-1.7269,6.8539,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.6788,4.738,0;-4.2205,5.0475,0;-1.6048,6.0825,0;-1.787,5.4852,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-2.898,4.6843,0;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 DB06853_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06853_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06853_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06853_s0_p7.sdf

Formula	C₂₂H₃₅N₅O₂
MW	401.55
InChIKey	BYTJPDBCLWUEBU-AXHDIHCINA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	64
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	66
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	1.77
logP	2.2071
PSA	118.06
MR	120.777
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	246.63843
PM7_Total_Energy_ev	-4683.2349
PM7_Electronic_Energy_ev	-43065.06509
PM7_Dipole_Debye	23.43886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.369
PM7_LUMO_Energy_ev	-6.819
PM7_COSMO_Area_square_ang	431.26
PM7_COSMO_Volue_cubic_ang	514.93
PM7_Electron_Affinity_ev	6.819
PM7_Ionization_Energy_ev	14.369
PM7_Energy_Gap_ev	7.55
PM7_Global_Hardness_ev	3.775
PM7_Global_Softness_ev	0.26490066225165565
PM7_Chemical_Potential_ev	-10.594
PM7_Electronigativity_ev	10.594
PM7_Back_Donation_Energy_ev	-0.94375
PM7_Electrophilicity_ev	14.865276291390728
OPENEYE_Name	[2-[(2~{S})-2-[[4-[amino(azaniumylidene)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]-cycloheptyl-ammonium
SMILES	c1cc(ccc1C(=[NH2+])N)CNC(=O)C2CCCN2C(=O)C[NH2+]C3CCCCCC3
Canonical_SMILES	O=C([C@@H]1CCCN1C(=O)C[NH2+]C1CCCCCC1)NCc1ccc(cc1)C(=[NH2])N
InChI	1/C22H33N5O2/c23-21(24)17-11-9-16(10-12-17)14-26-22(29)19-8-5-13-27(19)20(28)15-25-18-6-3-1-2-4-7-18/h9-12,18-19,25H,1-8,13-15H2,(H3,23,24)(H,26,29)/p+2/fC22H35N5O2/h25-26H,23-24H2/q+2
InChI_3D	1S/C22H34N5O2/c23-21(24)17-11-9-16(10-12-17)14-26-22(29)19-8-5-13-27(19)20(28)15-25-18-6-3-1-2-4-7-18/h9-12,18-19,25H,1-8,13-15,23-24H2,(H,26,29)/p+1/t19-/m0/s1
AuxInfo	1/1/N:10,11,12,13,14,16,17,15,3,4,1,2,18,21,22,6,5,20,19,9,7,8,23,25,27,26,24,29,28/E:(1,2)(3,4)(6,7)(9,10)(11,12)(23,24)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCN+NNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;s11;;s14;s12;s13;s14;s8s15;s16s17;s6;s9;d7;s9s18s19;s7;s8s21;s20s22;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;s20;s21;s21;s22;s22;s23;s25;s25;s26;s27;s23;s27;/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;-4.0303,7.0247,0;-3.0992,7.3896,0;-4.3252,6.0618,0;-2.2257,6.8886,0;;1.0015,0,0;-3.7558,5.2321,0;-2.0694,5.8978,0;-.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;-4.5289,7.0615,0;-4.1049,7.5191,0;-3.3811,7.8025,0;-2.7597,7.7567,0;-4.6643,5.6943,0;-4.7588,6.3108,0;-2.0803,7.367,0;-1.7269,6.8539,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.6788,4.738,0;-4.2205,5.0475,0;-1.6048,6.0825,0;-1.787,5.4852,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-2.898,4.6843,0;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	DB06853_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06853_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06853_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06853_s0_p7.sdf