CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06845_s0_p7 (6160)

Formula C₂₀H₃₁N₅O₂

MW 373.5

InChIKey WXYKSWZWRHMJTE-JMNVLSLVNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 60

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 0.78

logP 1.4269

PSA 118.06

MR 111.163

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 256.27324

PM7_Total_Energy_ev -4383.55897

PM7_Electronic_Energy_ev -36562.36987

PM7_Dipole_Debye 13.41592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.34

PM7_LUMO_Energy_ev -6.282

PM7_COSMO_Area_square_ang 418.45

PM7_COSMO_Volue_cubic_ang 476.98

PM7_Electron_Affinity_ev 6.282

PM7_Ionization_Energy_ev 14.34

PM7_Energy_Gap_ev 8.058

PM7_Global_Hardness_ev 4.029

PM7_Global_Softness_ev 0.2482005460412013

PM7_Chemical_Potential_ev -10.311

PM7_Electronigativity_ev 10.311

PM7_Back_Donation_Energy_ev -1.00725

PM7_Electrophilicity_ev 13.193934102755026

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

SMILES c1cc(ccc1C(=[NH2+])N)CNC(=O)C2CCCN2C(=O)C[NH2+]C3CCCC3

Canonical_SMILES O=C([C@@H]1CCCN1C(=O)C[NH2+]C1CCCC1)NCc1ccc(cc1)C(=[NH2])N

InChI 1/C20H29N5O2/c21-19(22)15-9-7-14(8-10-15)12-24-20(27)17-6-3-11-25(17)18(26)13-23-16-4-1-2-5-16/h7-10,16-17,23H,1-6,11-13H2,(H3,21,22)(H,24,27)/p+2/fC20H31N5O2/h23-24H,21-22H2/q+2

InChI_3D 1S/C20H30N5O2/c21-19(22)15-9-7-14(8-10-15)12-24-20(27)17-6-3-11-25(17)18(26)13-23-16-4-1-2-5-16/h7-10,16-17,23H,1-6,11-13,21-22H2,(H,24,27)/p+1/t17-/m0/s1

AuxInfo 1/1/N:10,11,12,14,15,13,3,4,1,2,16,19,20,6,5,18,17,9,7,8,21,23,25,24,22,27,26/E:(1,2)(4,5)(7,8)(9,10)(21,22)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCN+NNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;;s12;s10;s11;s12;s8s13;s14s15;s6;s9;d7;s9s16s17;s7;s8s19;s18s20;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s23;s23;s24;s25;s21;s25;/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;-2.7545,6.7803,0;-3.7071,6.4709,0;;1.0015,0,0;-2.1641,5.9714,0;-3.7053,5.4664,0;-.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;-2.9581,7.2369,0;-2.3218,7.0309,0;-4.2043,6.418,0;-3.8113,6.9599,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.793,6.3064,0;-1.7924,5.637,0;-3.8072,4.9769,0;-4.2028,5.5172,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-2.9541,4.7051,0;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 DB06845_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06845_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06845_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06845_s0_p7.sdf

Formula	C₂₀H₃₁N₅O₂
MW	373.5
InChIKey	WXYKSWZWRHMJTE-JMNVLSLVNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	60
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	0.78
logP	1.4269
PSA	118.06
MR	111.163
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	256.27324
PM7_Total_Energy_ev	-4383.55897
PM7_Electronic_Energy_ev	-36562.36987
PM7_Dipole_Debye	13.41592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.34
PM7_LUMO_Energy_ev	-6.282
PM7_COSMO_Area_square_ang	418.45
PM7_COSMO_Volue_cubic_ang	476.98
PM7_Electron_Affinity_ev	6.282
PM7_Ionization_Energy_ev	14.34
PM7_Energy_Gap_ev	8.058
PM7_Global_Hardness_ev	4.029
PM7_Global_Softness_ev	0.2482005460412013
PM7_Chemical_Potential_ev	-10.311
PM7_Electronigativity_ev	10.311
PM7_Back_Donation_Energy_ev	-1.00725
PM7_Electrophilicity_ev	13.193934102755026
OPENEYE_Name	[2-[(2~{S})-2-[[4-[amino(azaniumylidene)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]-cyclopentyl-ammonium
SMILES	c1cc(ccc1C(=[NH2+])N)CNC(=O)C2CCCN2C(=O)C[NH2+]C3CCCC3
Canonical_SMILES	O=C([C@@H]1CCCN1C(=O)C[NH2+]C1CCCC1)NCc1ccc(cc1)C(=[NH2])N
InChI	1/C20H29N5O2/c21-19(22)15-9-7-14(8-10-15)12-24-20(27)17-6-3-11-25(17)18(26)13-23-16-4-1-2-5-16/h7-10,16-17,23H,1-6,11-13H2,(H3,21,22)(H,24,27)/p+2/fC20H31N5O2/h23-24H,21-22H2/q+2
InChI_3D	1S/C20H30N5O2/c21-19(22)15-9-7-14(8-10-15)12-24-20(27)17-6-3-11-25(17)18(26)13-23-16-4-1-2-5-16/h7-10,16-17,23H,1-6,11-13,21-22H2,(H,24,27)/p+1/t17-/m0/s1
AuxInfo	1/1/N:10,11,12,14,15,13,3,4,1,2,16,19,20,6,5,18,17,9,7,8,21,23,25,24,22,27,26/E:(1,2)(4,5)(7,8)(9,10)(21,22)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCN+NNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;;s12;s10;s11;s12;s8s13;s14s15;s6;s9;d7;s9s16s17;s7;s8s19;s18s20;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s23;s23;s24;s25;s21;s25;/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;-2.7545,6.7803,0;-3.7071,6.4709,0;;1.0015,0,0;-2.1641,5.9714,0;-3.7053,5.4664,0;-.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;-2.9581,7.2369,0;-2.3218,7.0309,0;-4.2043,6.418,0;-3.8113,6.9599,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.793,6.3064,0;-1.7924,5.637,0;-3.8072,4.9769,0;-4.2028,5.5172,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-2.9541,4.7051,0;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	DB06845_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06845_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06845_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06845_s0_p7.sdf