CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03086_p7 (3365)

Formula C₁₇H₂₈N₃O₂

MW 306.43

InChIKey IQMLIGOOOFEBAH-QXODOWIANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 1.8438

PSA 89

MR 89.9913

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.82907

PM7_Total_Energy_ev -3609.17185

PM7_Electronic_Energy_ev -28360.46851

PM7_Dipole_Debye 9.96642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.835

PM7_LUMO_Energy_ev -3.414

PM7_COSMO_Area_square_ang 352.9

PM7_COSMO_Volue_cubic_ang 399.26

PM7_Electron_Affinity_ev 3.414

PM7_Ionization_Energy_ev 10.835

PM7_Energy_Gap_ev 7.421

PM7_Global_Hardness_ev 3.7105

PM7_Global_Softness_ev 0.2695054574855141

PM7_Chemical_Potential_ev -7.1245

PM7_Electronigativity_ev 7.1245

PM7_Back_Donation_Energy_ev -0.927625

PM7_Electrophilicity_ev 6.839846415577416

OPENEYE_Name [(1~{R},2~{S})-1-(cyclohexylmethyl)-2-hydroxy-3-oxo-3-[2-(p-tolyl)hydrazino]propyl]ammonium

SMILES c1cc(ccc1C)NNC(=O)C(C(CC2CCCCC2)[NH3+])O

Canonical_SMILES O[C@@H]([C@@H](CC1CCCCC1)[NH3+])C(=O)NNc1ccc(cc1)C

InChI 1/C17H27N3O2/c1-12-7-9-14(10-8-12)19-20-17(22)16(21)15(18)11-13-5-3-2-4-6-13/h7-10,13,15-16,19,21H,2-6,11,18H2,1H3,(H,20,22)/p+1/fC17H28N3O2/h18,20H/q+1

InChI_3D 1S/C17H27N3O2/c1-12-7-9-14(10-8-12)19-20-17(22)16(21)15(18)11-13-5-3-2-4-6-13/h7-10,13,15-16,19,21H,2-6,11,18H2,1H3,(H,20,22)/p+1/t15-,16+/m1/s1

AuxInfo 1/1/N:14,8,9,10,11,12,1,2,3,4,15,5,13,6,17,16,7,18,19,20,22,21/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;s11s12;s5;s13;s7;s15s16;s17;s6;s7s19;d7;s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s22;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.5104,0;-5.6635,8.7759,0;-4.6785,8.6032,0;-6.3101,8.013,0;-4.3366,7.6579,0;-5.9681,7.0677,0;-4.9796,6.8854,0;0,-1,0;-3.4641,6.0104,0;-1.7321,5.0104,0;-2.5981,5.5104,0;-3.0981,4.6444,0;0,3.0104,0;-.866,3.5104,0;0,5.0104,0;-1.2321,5.8764,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.0958,9.0272,0;-5.492,9.2456,0;-4.6785,9.1032,0;-4.186,8.6895,0;-6.7438,7.7642,0;-6.63,8.3973,0;-3.9036,7.9079,0;-4.0144,7.2755,0;-5.9711,6.5677,0;-6.4609,6.9828,0;-5.1525,6.4162,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-3.7141,5.5774,0;-3.2141,6.4434,0;-1.9821,4.5774,0;-2.3481,5.9434,0;-3.5311,4.8944,0;-2.6651,4.3944,0;.433,3.2604,0;-1.299,3.2604,0;-.7321,5.8764,0;-3.3481,4.2114,0;

Duplicates DB03086_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03086_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03086_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03086_p7.sdf

Formula	C₁₇H₂₈N₃O₂
MW	306.43
InChIKey	IQMLIGOOOFEBAH-QXODOWIANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	1.8438
PSA	89
MR	89.9913
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.82907
PM7_Total_Energy_ev	-3609.17185
PM7_Electronic_Energy_ev	-28360.46851
PM7_Dipole_Debye	9.96642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.835
PM7_LUMO_Energy_ev	-3.414
PM7_COSMO_Area_square_ang	352.9
PM7_COSMO_Volue_cubic_ang	399.26
PM7_Electron_Affinity_ev	3.414
PM7_Ionization_Energy_ev	10.835
PM7_Energy_Gap_ev	7.421
PM7_Global_Hardness_ev	3.7105
PM7_Global_Softness_ev	0.2695054574855141
PM7_Chemical_Potential_ev	-7.1245
PM7_Electronigativity_ev	7.1245
PM7_Back_Donation_Energy_ev	-0.927625
PM7_Electrophilicity_ev	6.839846415577416
OPENEYE_Name	[(1~{R},2~{S})-1-(cyclohexylmethyl)-2-hydroxy-3-oxo-3-[2-(p-tolyl)hydrazino]propyl]ammonium
SMILES	c1cc(ccc1C)NNC(=O)C(C(CC2CCCCC2)[NH3+])O
Canonical_SMILES	O[C@@H]([C@@H](CC1CCCCC1)[NH3+])C(=O)NNc1ccc(cc1)C
InChI	1/C17H27N3O2/c1-12-7-9-14(10-8-12)19-20-17(22)16(21)15(18)11-13-5-3-2-4-6-13/h7-10,13,15-16,19,21H,2-6,11,18H2,1H3,(H,20,22)/p+1/fC17H28N3O2/h18,20H/q+1
InChI_3D	1S/C17H27N3O2/c1-12-7-9-14(10-8-12)19-20-17(22)16(21)15(18)11-13-5-3-2-4-6-13/h7-10,13,15-16,19,21H,2-6,11,18H2,1H3,(H,20,22)/p+1/t15-,16+/m1/s1
AuxInfo	1/1/N:14,8,9,10,11,12,1,2,3,4,15,5,13,6,17,16,7,18,19,20,22,21/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;s11s12;s5;s13;s7;s15s16;s17;s6;s7s19;d7;s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s22;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.5104,0;-5.6635,8.7759,0;-4.6785,8.6032,0;-6.3101,8.013,0;-4.3366,7.6579,0;-5.9681,7.0677,0;-4.9796,6.8854,0;0,-1,0;-3.4641,6.0104,0;-1.7321,5.0104,0;-2.5981,5.5104,0;-3.0981,4.6444,0;0,3.0104,0;-.866,3.5104,0;0,5.0104,0;-1.2321,5.8764,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.0958,9.0272,0;-5.492,9.2456,0;-4.6785,9.1032,0;-4.186,8.6895,0;-6.7438,7.7642,0;-6.63,8.3973,0;-3.9036,7.9079,0;-4.0144,7.2755,0;-5.9711,6.5677,0;-6.4609,6.9828,0;-5.1525,6.4162,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-3.7141,5.5774,0;-3.2141,6.4434,0;-1.9821,4.5774,0;-2.3481,5.9434,0;-3.5311,4.8944,0;-2.6651,4.3944,0;.433,3.2604,0;-1.299,3.2604,0;-.7321,5.8764,0;-3.3481,4.2114,0;
Duplicates	DB03086_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03086_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03086_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03086_p7.sdf