CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08752_p7 (8381)

Formula C₂₁H₃₆N₅O₃

MW 406.55

InChIKey IRSOCWQJNYLTDD-XTNWWEQGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 2.34318

PSA 98.9

MR 118.568

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.30024

PM7_Total_Energy_ev -4876.58276

PM7_Electronic_Energy_ev -45473.10308

PM7_Dipole_Debye 21.58965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.382

PM7_LUMO_Energy_ev -3.958

PM7_COSMO_Area_square_ang 434.68

PM7_COSMO_Volue_cubic_ang 518.11

PM7_Electron_Affinity_ev 3.958

PM7_Ionization_Energy_ev 11.382

PM7_Energy_Gap_ev 7.424

PM7_Global_Hardness_ev 3.712

PM7_Global_Softness_ev 0.26939655172413796

PM7_Chemical_Potential_ev -7.67

PM7_Electronigativity_ev 7.67

PM7_Back_Donation_Energy_ev -0.928

PM7_Electrophilicity_ev 7.924151400862069

OPENEYE_Name ~{N}-[(1~{S})-2-[(4-cyano-1-methyl-piperidin-1-ium-4-yl)amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]morpholine-4-carboxamide

SMILES C(#N)C1(CC[NH+](CC1)C)NC(=O)C(CC2CCCCC2)NC(=O)N3CCOCC3

Canonical_SMILES N#C[C@@]1(CC[N@@H+](CC1)C)NC(=O)[C@@H](NC(=O)N1CCOCC1)CC1CCCCC1

InChI 1/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/p+1/fC21H36N5O3/h23-25H/q+1

InChI_3D 1S/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/p+1/t18-/m0/s1

AuxInfo 1/1/N:19,4,5,6,7,8,9,10,11,12,13,14,15,16,20,1,17,21,2,3,18,22,26,25,24,23,27,28,29/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;;;s9;s10;;;s13;s14;s7s8;s1s9s10;;s17;s2s20;t1;s3s13s14;s11s12s19;s2s18;s3s21;d2;d3;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s21;s25;s26;s24;/rC:1.1236,-1.3417,0;-.7807,-2.281,0;-3.0497,-3.6417,0;1.0328,-6.7935,0;.0924,-6.4533,0;1.8013,-6.1537,0;-.0812,-5.4632,0;1.6278,-5.1636,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.6763,-4.2328,0;-3.3461,-5.3467,0;-5.3217,-5.0034,0;-3.9915,-6.1174,0;.6856,-4.8133,0;;-1.1275,3.3488,0;-.656,-3.6897,0;-1.4227,-3.0477,0;1.7656,-2.1083,0;-3.6918,-4.4083,0;0,2.0104,0;-1.1236,-1.3417,0;-2.0647,-3.8144,0;.2043,-2.4537,0;-3.3926,-2.7023,0;-4.9825,-5.9496,0;1.4151,-7.1157,0;.7827,-7.2265,0;.006,-6.9458,0;-.4076,-6.4533,0;2.2715,-5.9836,0;2.0501,-6.5875,0;-.5509,-5.6346,0;-.3324,-5.0309,0;1.717,-4.6716,0;2.1278,-5.1651,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.5048,-3.7631,0;-5.1093,-3.9828,0;-3.024,-5.7291,0;-2.9138,-5.0955,0;-5.6427,-4.6201,0;-5.7554,-5.2521,0;-4.1602,-6.5881,0;-3.5577,-6.3661,0;.9369,-4.3811,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-.9771,-4.0731,0;-.335,-3.3064,0;-1.806,-2.7267,0;-1.6161,-1.2553,0;-1.8933,-4.284,0;.3221,2.3928,0;

Duplicates DB08752_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08752_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08752_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08752_p7.sdf

Formula	C₂₁H₃₆N₅O₃
MW	406.55
InChIKey	IRSOCWQJNYLTDD-XTNWWEQGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	2.34318
PSA	98.9
MR	118.568
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.30024
PM7_Total_Energy_ev	-4876.58276
PM7_Electronic_Energy_ev	-45473.10308
PM7_Dipole_Debye	21.58965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.382
PM7_LUMO_Energy_ev	-3.958
PM7_COSMO_Area_square_ang	434.68
PM7_COSMO_Volue_cubic_ang	518.11
PM7_Electron_Affinity_ev	3.958
PM7_Ionization_Energy_ev	11.382
PM7_Energy_Gap_ev	7.424
PM7_Global_Hardness_ev	3.712
PM7_Global_Softness_ev	0.26939655172413796
PM7_Chemical_Potential_ev	-7.67
PM7_Electronigativity_ev	7.67
PM7_Back_Donation_Energy_ev	-0.928
PM7_Electrophilicity_ev	7.924151400862069
OPENEYE_Name	~{N}-[(1~{S})-2-[(4-cyano-1-methyl-piperidin-1-ium-4-yl)amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]morpholine-4-carboxamide
SMILES	C(#N)C1(CC[NH+](CC1)C)NC(=O)C(CC2CCCCC2)NC(=O)N3CCOCC3
Canonical_SMILES	N#C[C@@]1(CC[N@@H+](CC1)C)NC(=O)[C@@H](NC(=O)N1CCOCC1)CC1CCCCC1
InChI	1/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/p+1/fC21H36N5O3/h23-25H/q+1
InChI_3D	1S/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/p+1/t18-/m0/s1
AuxInfo	1/1/N:19,4,5,6,7,8,9,10,11,12,13,14,15,16,20,1,17,21,2,3,18,22,26,25,24,23,27,28,29/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;;;s9;s10;;;s13;s14;s7s8;s1s9s10;;s17;s2s20;t1;s3s13s14;s11s12s19;s2s18;s3s21;d2;d3;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s21;s25;s26;s24;/rC:1.1236,-1.3417,0;-.7807,-2.281,0;-3.0497,-3.6417,0;1.0328,-6.7935,0;.0924,-6.4533,0;1.8013,-6.1537,0;-.0812,-5.4632,0;1.6278,-5.1636,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.6763,-4.2328,0;-3.3461,-5.3467,0;-5.3217,-5.0034,0;-3.9915,-6.1174,0;.6856,-4.8133,0;;-1.1275,3.3488,0;-.656,-3.6897,0;-1.4227,-3.0477,0;1.7656,-2.1083,0;-3.6918,-4.4083,0;0,2.0104,0;-1.1236,-1.3417,0;-2.0647,-3.8144,0;.2043,-2.4537,0;-3.3926,-2.7023,0;-4.9825,-5.9496,0;1.4151,-7.1157,0;.7827,-7.2265,0;.006,-6.9458,0;-.4076,-6.4533,0;2.2715,-5.9836,0;2.0501,-6.5875,0;-.5509,-5.6346,0;-.3324,-5.0309,0;1.717,-4.6716,0;2.1278,-5.1651,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.5048,-3.7631,0;-5.1093,-3.9828,0;-3.024,-5.7291,0;-2.9138,-5.0955,0;-5.6427,-4.6201,0;-5.7554,-5.2521,0;-4.1602,-6.5881,0;-3.5577,-6.3661,0;.9369,-4.3811,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-.9771,-4.0731,0;-.335,-3.3064,0;-1.806,-2.7267,0;-1.6161,-1.2553,0;-1.8933,-4.284,0;.3221,2.3928,0;
Duplicates	DB08752_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08752_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08752_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08752_p7.sdf