CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07366_p7 (6802)

Formula C₁₇H₂₇N₄O₃

MW 335.43

InChIKey MOCIXHUQBOUBAK-UMVJSHFONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 1.1502

PSA 98.31

MR 95.6175

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.56678

PM7_Total_Energy_ev -4077.26853

PM7_Electronic_Energy_ev -35179.826

PM7_Dipole_Debye 11.29519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.045

PM7_LUMO_Energy_ev -2.977

PM7_COSMO_Area_square_ang 330.97

PM7_COSMO_Volue_cubic_ang 424.75

PM7_Electron_Affinity_ev 2.977

PM7_Ionization_Energy_ev 12.045

PM7_Energy_Gap_ev 9.068

PM7_Global_Hardness_ev 4.534

PM7_Global_Softness_ev 0.22055580061755625

PM7_Chemical_Potential_ev -7.511

PM7_Electronigativity_ev 7.511

PM7_Back_Donation_Energy_ev -1.1335

PM7_Electrophilicity_ev 6.221341089545655

OPENEYE_Name 4-[2-[(2~{S})-1-benzyloxycarbonylpyrrolidine-2-carbonyl]hydrazino]butylammonium

SMILES c1ccc(cc1)COC(=O)N2CCCC2C(=O)NNCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCNNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1

InChI 1/C17H26N4O3/c18-10-4-5-11-19-20-16(22)15-9-6-12-21(15)17(23)24-13-14-7-2-1-3-8-14/h1-3,7-8,15,19H,4-6,9-13,18H2,(H,20,22)/p+1/fC17H27N4O3/h18,20H/q+1

InChI_3D 1S/C17H26N4O3/c18-10-4-5-11-19-20-16(22)15-9-6-12-21(15)17(23)24-13-14-7-2-1-3-8-14/h1-3,7-8,15,19H,4-6,9-13,18H2,(H,20,22)/p+1/t15-/m0/s1

AuxInfo 1/1/N:1,2,3,14,15,9,4,5,10,16,17,11,13,6,12,7,8,19,21,20,18,22,23,24/E:(2,3)(7,8)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s7s10;s6;;s14;s14;s15;s8s11s12;s16;s7;s17s20;d7;d8;s8s13;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s21;s19;/rC:-.3736,7.0517,0;.4946,6.5555,0;-1.2404,6.5528,0;.4961,5.5503,0;-1.2388,5.5476,0;-.3706,5.0413,0;2.9108,.2372,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.369,4.0413,0;4.942,-2.5688,0;4.8392,-1.5741,0;5.0448,-3.5635,0;4.7364,-.5794,0;.5008,1.5426,0;5.1476,-4.5582,0;3.7208,.8236,0;4.6336,.4153,0;3.0136,-.7575,0;1.3645,3.0439,0;-.3675,3.0413,0;-.3744,7.5517,0;.9269,6.8068,0;-1.6734,6.8028,0;.9303,5.3022,0;-1.6722,5.2983,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;.131,4.042,0;-.869,4.0405,0;4.4447,-2.6202,0;5.4394,-2.5174,0;5.3366,-1.5227,0;4.3419,-1.6255,0;4.5475,-3.6149,0;5.5422,-3.5121,0;5.2338,-.528,0;4.2391,-.6308,0;4.6503,-4.6096,0;5.645,-4.5068,0;3.6694,1.321,0;5.0387,.7085,0;5.199,-5.0556,0;

Duplicates DB07366_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07366_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07366_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07366_p7.sdf

Formula	C₁₇H₂₇N₄O₃
MW	335.43
InChIKey	MOCIXHUQBOUBAK-UMVJSHFONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	1.1502
PSA	98.31
MR	95.6175
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.56678
PM7_Total_Energy_ev	-4077.26853
PM7_Electronic_Energy_ev	-35179.826
PM7_Dipole_Debye	11.29519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.045
PM7_LUMO_Energy_ev	-2.977
PM7_COSMO_Area_square_ang	330.97
PM7_COSMO_Volue_cubic_ang	424.75
PM7_Electron_Affinity_ev	2.977
PM7_Ionization_Energy_ev	12.045
PM7_Energy_Gap_ev	9.068
PM7_Global_Hardness_ev	4.534
PM7_Global_Softness_ev	0.22055580061755625
PM7_Chemical_Potential_ev	-7.511
PM7_Electronigativity_ev	7.511
PM7_Back_Donation_Energy_ev	-1.1335
PM7_Electrophilicity_ev	6.221341089545655
OPENEYE_Name	4-[2-[(2~{S})-1-benzyloxycarbonylpyrrolidine-2-carbonyl]hydrazino]butylammonium
SMILES	c1ccc(cc1)COC(=O)N2CCCC2C(=O)NNCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCNNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChI	1/C17H26N4O3/c18-10-4-5-11-19-20-16(22)15-9-6-12-21(15)17(23)24-13-14-7-2-1-3-8-14/h1-3,7-8,15,19H,4-6,9-13,18H2,(H,20,22)/p+1/fC17H27N4O3/h18,20H/q+1
InChI_3D	1S/C17H26N4O3/c18-10-4-5-11-19-20-16(22)15-9-6-12-21(15)17(23)24-13-14-7-2-1-3-8-14/h1-3,7-8,15,19H,4-6,9-13,18H2,(H,20,22)/p+1/t15-/m0/s1
AuxInfo	1/1/N:1,2,3,14,15,9,4,5,10,16,17,11,13,6,12,7,8,19,21,20,18,22,23,24/E:(2,3)(7,8)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s7s10;s6;;s14;s14;s15;s8s11s12;s16;s7;s17s20;d7;d8;s8s13;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s21;s19;/rC:-.3736,7.0517,0;.4946,6.5555,0;-1.2404,6.5528,0;.4961,5.5503,0;-1.2388,5.5476,0;-.3706,5.0413,0;2.9108,.2372,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.369,4.0413,0;4.942,-2.5688,0;4.8392,-1.5741,0;5.0448,-3.5635,0;4.7364,-.5794,0;.5008,1.5426,0;5.1476,-4.5582,0;3.7208,.8236,0;4.6336,.4153,0;3.0136,-.7575,0;1.3645,3.0439,0;-.3675,3.0413,0;-.3744,7.5517,0;.9269,6.8068,0;-1.6734,6.8028,0;.9303,5.3022,0;-1.6722,5.2983,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;.131,4.042,0;-.869,4.0405,0;4.4447,-2.6202,0;5.4394,-2.5174,0;5.3366,-1.5227,0;4.3419,-1.6255,0;4.5475,-3.6149,0;5.5422,-3.5121,0;5.2338,-.528,0;4.2391,-.6308,0;4.6503,-4.6096,0;5.645,-4.5068,0;3.6694,1.321,0;5.0387,.7085,0;5.199,-5.0556,0;
Duplicates	DB07366_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07366_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07366_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07366_p7.sdf