CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07095_s0_p7 (6453)

Formula C₂₁H₃₁N₄O₂

MW 371.5

InChIKey BNCHHUFGEOJCNH-XEZMBMPBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 3.8913

PSA 101.45

MR 111.91

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.67908

PM7_Total_Energy_ev -4328.47223

PM7_Electronic_Energy_ev -36698.06409

PM7_Dipole_Debye 23.84402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.465

PM7_LUMO_Energy_ev -4.571

PM7_COSMO_Area_square_ang 418.35

PM7_COSMO_Volue_cubic_ang 472.26

PM7_Electron_Affinity_ev 4.571

PM7_Ionization_Energy_ev 11.465

PM7_Energy_Gap_ev 6.894

PM7_Global_Hardness_ev 3.447

PM7_Global_Softness_ev 0.2901073397156948

PM7_Chemical_Potential_ev -8.018

PM7_Electronigativity_ev 8.018

PM7_Back_Donation_Energy_ev -0.86175

PM7_Electrophilicity_ev 9.325257325210329

OPENEYE_Name [amino-[4-[[[(2~{S})-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methylene]ammonium

SMILES c1cc(ccc1C(=[NH2+])N)CNC(=O)C2CCCN2C(=O)CCC3CCCC3

Canonical_SMILES O=C([C@@H]1CCCN1C(=O)CCC1CCCC1)NCc1ccc(cc1)C(=[NH2])N

InChI 1/C21H30N4O2/c22-20(23)17-10-7-16(8-11-17)14-24-21(27)18-6-3-13-25(18)19(26)12-9-15-4-1-2-5-15/h7-8,10-11,15,18H,1-6,9,12-14H2,(H3,22,23)(H,24,27)/p+1/fC21H31N4O2/h24H,22-23H2/q+1

InChI_3D 1S/C21H31N4O2/c22-20(23)17-10-7-16(8-11-17)14-24-21(27)18-6-3-13-25(18)19(26)12-9-15-4-1-2-5-15/h7-8,10-11,15,18H,1-6,9,12-14,22-23H2,(H,24,27)/t18-/m0/s1

AuxInfo 1/1/N:10,11,12,14,15,13,3,4,21,1,2,20,16,19,18,6,5,17,9,7,8,22,24,25,23,27,26/E:(1,2)(4,5)(7,8)(10,11)(22,23)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;;s12;s10;s11;s12;s8s13;s14s15;s6;s9;s18s20;d7;s9s16s17;s7;s8s19;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;s21;s22;s24;s24;s25;s22;/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;-1.2355,4.2899,0;4.8139,-3.3911,0;.5008,1.5426,0;6.3148,-2.5266,0;2.8142,1.8162,0;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;-.9861,4.7233,0;-1.4848,3.8566,0;5.0634,-3.8243,0;6.5653,-2.0939,0;6.5643,-2.9599,0;3.0647,2.249,0;4.3139,-3.3905,0;

Duplicates DB07095_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07095_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07095_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07095_s0_p7.sdf

Formula	C₂₁H₃₁N₄O₂
MW	371.5
InChIKey	BNCHHUFGEOJCNH-XEZMBMPBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	3.8913
PSA	101.45
MR	111.91
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.67908
PM7_Total_Energy_ev	-4328.47223
PM7_Electronic_Energy_ev	-36698.06409
PM7_Dipole_Debye	23.84402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.465
PM7_LUMO_Energy_ev	-4.571
PM7_COSMO_Area_square_ang	418.35
PM7_COSMO_Volue_cubic_ang	472.26
PM7_Electron_Affinity_ev	4.571
PM7_Ionization_Energy_ev	11.465
PM7_Energy_Gap_ev	6.894
PM7_Global_Hardness_ev	3.447
PM7_Global_Softness_ev	0.2901073397156948
PM7_Chemical_Potential_ev	-8.018
PM7_Electronigativity_ev	8.018
PM7_Back_Donation_Energy_ev	-0.86175
PM7_Electrophilicity_ev	9.325257325210329
OPENEYE_Name	[amino-[4-[[[(2~{S})-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methylene]ammonium
SMILES	c1cc(ccc1C(=[NH2+])N)CNC(=O)C2CCCN2C(=O)CCC3CCCC3
Canonical_SMILES	O=C([C@@H]1CCCN1C(=O)CCC1CCCC1)NCc1ccc(cc1)C(=[NH2])N
InChI	1/C21H30N4O2/c22-20(23)17-10-7-16(8-11-17)14-24-21(27)18-6-3-13-25(18)19(26)12-9-15-4-1-2-5-15/h7-8,10-11,15,18H,1-6,9,12-14H2,(H3,22,23)(H,24,27)/p+1/fC21H31N4O2/h24H,22-23H2/q+1
InChI_3D	1S/C21H31N4O2/c22-20(23)17-10-7-16(8-11-17)14-24-21(27)18-6-3-13-25(18)19(26)12-9-15-4-1-2-5-15/h7-8,10-11,15,18H,1-6,9,12-14,22-23H2,(H,24,27)/t18-/m0/s1
AuxInfo	1/1/N:10,11,12,14,15,13,3,4,21,1,2,20,16,19,18,6,5,17,9,7,8,22,24,25,23,27,26/E:(1,2)(4,5)(7,8)(10,11)(22,23)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;;s12;s10;s11;s12;s8s13;s14s15;s6;s9;s18s20;d7;s9s16s17;s7;s8s19;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;s21;s22;s24;s24;s25;s22;/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;-1.2355,4.2899,0;4.8139,-3.3911,0;.5008,1.5426,0;6.3148,-2.5266,0;2.8142,1.8162,0;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;-.9861,4.7233,0;-1.4848,3.8566,0;5.0634,-3.8243,0;6.5653,-2.0939,0;6.5643,-2.9599,0;3.0647,2.249,0;4.3139,-3.3905,0;
Duplicates	DB07095_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07095_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07095_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07095_s0_p7.sdf