CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03086_p0 (3364)

Formula C₁₇H₂₇N₃O₂

MW 305.42

InChIKey IQMLIGOOOFEBAH-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.2609

PSA 87.38

MR 88.7336

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.67324

PM7_Total_Energy_ev -3601.86325

PM7_Electronic_Energy_ev -28268.01052

PM7_Dipole_Debye 3.06829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.393

PM7_LUMO_Energy_ev 0.035

PM7_COSMO_Area_square_ang 347.4

PM7_COSMO_Volue_cubic_ang 397.9

PM7_Electron_Affinity_ev -0.035

PM7_Ionization_Energy_ev 8.393

PM7_Energy_Gap_ev 8.428

PM7_Global_Hardness_ev 4.214

PM7_Global_Softness_ev 0.23730422401518747

PM7_Chemical_Potential_ev -4.179

PM7_Electronigativity_ev 4.179

PM7_Back_Donation_Energy_ev -1.0535

PM7_Electrophilicity_ev 2.0721453488372092

OPENEYE_Name (2~{S},3~{R})-3-amino-4-cyclohexyl-2-hydroxy-~{N}'-(p-tolyl)butanehydrazide

SMILES c1cc(ccc1C)NNC(=O)C(C(CC2CCCCC2)N)O

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

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)/f/h20H

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)/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:49cCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,4.5104,0;.21,10.2372,0;.9767,9.5951,0;-.7313,9.8997,0;.8002,8.6055,0;-.9078,8.9101,0;-.143,8.258,0;0,-1,0;.7321,6.7425,0;1.7321,5.0104,0;1.2321,5.8764,0;2.0981,6.3764,0;0,3.0104,0;.866,3.5104,0;0,5.0104,0;2.2321,4.1444,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0387,10.6709,0;.5934,10.5582,0;1.2267,10.0281,0;1.4464,9.4236,0;-1.2313,9.9012,0;-.8162,10.3925,0;1.3002,8.6055,0;.888,8.1133,0;-1.1604,8.4786,0;-1.377,9.083,0;-.5272,7.9381,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.1651,6.9925,0;.299,6.4925,0;2.1651,5.2604,0;.799,5.6264,0;2.0981,6.8764,0;2.5311,6.1264,0;-.433,3.2604,0;1.299,3.2604,0;2.7321,4.1444,0;

Duplicates DB03086_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03086_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03086_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03086_p0.sdf

Formula	C₁₇H₂₇N₃O₂
MW	305.42
InChIKey	IQMLIGOOOFEBAH-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.2609
PSA	87.38
MR	88.7336
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.67324
PM7_Total_Energy_ev	-3601.86325
PM7_Electronic_Energy_ev	-28268.01052
PM7_Dipole_Debye	3.06829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.393
PM7_LUMO_Energy_ev	0.035
PM7_COSMO_Area_square_ang	347.4
PM7_COSMO_Volue_cubic_ang	397.9
PM7_Electron_Affinity_ev	-0.035
PM7_Ionization_Energy_ev	8.393
PM7_Energy_Gap_ev	8.428
PM7_Global_Hardness_ev	4.214
PM7_Global_Softness_ev	0.23730422401518747
PM7_Chemical_Potential_ev	-4.179
PM7_Electronigativity_ev	4.179
PM7_Back_Donation_Energy_ev	-1.0535
PM7_Electrophilicity_ev	2.0721453488372092
OPENEYE_Name	(2~{S},3~{R})-3-amino-4-cyclohexyl-2-hydroxy-~{N}'-(p-tolyl)butanehydrazide
SMILES	c1cc(ccc1C)NNC(=O)C(C(CC2CCCCC2)N)O
Canonical_SMILES	O[C@H](C(=O)NNc1ccc(cc1)C)[C@@H](CC1CCCCC1)N
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)/f/h20H
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)/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:49cCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,4.5104,0;.21,10.2372,0;.9767,9.5951,0;-.7313,9.8997,0;.8002,8.6055,0;-.9078,8.9101,0;-.143,8.258,0;0,-1,0;.7321,6.7425,0;1.7321,5.0104,0;1.2321,5.8764,0;2.0981,6.3764,0;0,3.0104,0;.866,3.5104,0;0,5.0104,0;2.2321,4.1444,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0387,10.6709,0;.5934,10.5582,0;1.2267,10.0281,0;1.4464,9.4236,0;-1.2313,9.9012,0;-.8162,10.3925,0;1.3002,8.6055,0;.888,8.1133,0;-1.1604,8.4786,0;-1.377,9.083,0;-.5272,7.9381,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.1651,6.9925,0;.299,6.4925,0;2.1651,5.2604,0;.799,5.6264,0;2.0981,6.8764,0;2.5311,6.1264,0;-.433,3.2604,0;1.299,3.2604,0;2.7321,4.1444,0;
Duplicates	DB03086_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03086_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03086_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03086_p0.sdf