CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03453_p7 (3735)

Formula C₂₆H₃₁N₄O₃

MW 447.56

InChIKey MRNGXYMKYHNMLV-KJJUYVLRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.6253

PSA 110.68

MR 132.952

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.8067

PM7_Total_Energy_ev -5236.25352

PM7_Electronic_Energy_ev -50153.30759

PM7_Dipole_Debye 9.34618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.428

PM7_LUMO_Energy_ev -3.43

PM7_COSMO_Area_square_ang 436.13

PM7_COSMO_Volue_cubic_ang 572.49

PM7_Electron_Affinity_ev 3.43

PM7_Ionization_Energy_ev 11.428

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -7.429

PM7_Electronigativity_ev 7.429

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 6.9004802450612654

OPENEYE_Name [amino-[(3~{R})-3-[2-[[(1~{S})-2-methoxy-2-oxo-1-[[4-(2-phenylethynyl)phenyl]methyl]ethyl]amino]-2-oxo-ethyl]-1-piperidyl]methylene]ammonium

SMILES C(#Cc1ccc(cc1)CC(C(=O)OC)NC(=O)CC2CCCN(C2)C(=[NH2+])N)c3ccccc3

Canonical_SMILES COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)C[C@H]1CCCN(C1)C(=[NH2])N

InChI 1/C26H30N4O3/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19/h2-4,6-7,11-14,22-23H,5,8,15-18H2,1H3,(H3,27,28)(H,29,31)/p+1/fC26H31N4O3/h29H,27-28H2/q+1

InChI_3D 1S/C26H31N4O3/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19/h2-4,6-7,11-14,22-23H,5,8,15-18,27-28H2,1H3,(H,29,31)/t22-,23+/m1/s1

AuxInfo 1/1/N:23,3,4,5,18,6,7,19,1,2,8,9,10,11,20,24,25,21,12,13,14,22,26,15,16,17,27,29,30,28,31,32,33/E:(3,4)(6,7)(11,12)(13,14)(27,28)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1d6s7;s2s8d9;s10d11;;;;;s18;s18;;s19s21;;s14;s15s22;s16s24;d17;s17s20s21;s17;s15s26;d15;d16;s16s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;s29;s30;s27;/rC:10.8242,3.1224,0;9.8392,2.9497,0;13.7894,3.6423,0;13.4491,2.7019,0;13.1495,4.4109,0;12.459,2.5283,0;12.1594,4.2373,0;8.514,1.8367,0;8.2144,3.5456,0;7.5239,1.6631,0;7.2243,3.372,0;11.8092,3.2951,0;8.8542,2.777,0;6.874,2.4299,0;3.5762,.9724,0;5.0768,1.0995,0;0,3.7604,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.1888,-.2284,0;5.8891,2.2572,0;2.5912,.7997,0;4.9041,2.0845,0;.866,4.2604,0;0,2.0104,0;-.866,4.2604,0;3.9191,1.9118,0;4.2182,.2057,0;4.3101,.4574,0;6.0161,.7566,0;14.2818,3.7287,0;13.7707,2.3191,0;13.3217,4.8803,0;12.289,2.0582,0;11.8395,4.6216,0;8.8356,1.4538,0;8.3865,4.015,0;7.3538,1.1929,0;6.9044,3.7563,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;6.6813,-.1421,0;5.6964,-.3148,0;6.2752,-.7209,0;5.9754,1.7647,0;5.8027,2.7497,0;2.6776,.3072,0;2.5049,1.2922,0;4.8177,2.577,0;.866,4.7604,0;-1.299,4.0104,0;-.866,4.7604,0;3.5981,2.2951,0;1.299,4.0104,0;

Duplicates DB03453_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03453_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03453_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03453_p7.sdf

Formula	C₂₆H₃₁N₄O₃
MW	447.56
InChIKey	MRNGXYMKYHNMLV-KJJUYVLRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.6253
PSA	110.68
MR	132.952
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.8067
PM7_Total_Energy_ev	-5236.25352
PM7_Electronic_Energy_ev	-50153.30759
PM7_Dipole_Debye	9.34618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.428
PM7_LUMO_Energy_ev	-3.43
PM7_COSMO_Area_square_ang	436.13
PM7_COSMO_Volue_cubic_ang	572.49
PM7_Electron_Affinity_ev	3.43
PM7_Ionization_Energy_ev	11.428
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-7.429
PM7_Electronigativity_ev	7.429
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	6.9004802450612654
OPENEYE_Name	[amino-[(3~{R})-3-[2-[[(1~{S})-2-methoxy-2-oxo-1-[[4-(2-phenylethynyl)phenyl]methyl]ethyl]amino]-2-oxo-ethyl]-1-piperidyl]methylene]ammonium
SMILES	C(#Cc1ccc(cc1)CC(C(=O)OC)NC(=O)CC2CCCN(C2)C(=[NH2+])N)c3ccccc3
Canonical_SMILES	COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)C[C@H]1CCCN(C1)C(=[NH2])N
InChI	1/C26H30N4O3/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19/h2-4,6-7,11-14,22-23H,5,8,15-18H2,1H3,(H3,27,28)(H,29,31)/p+1/fC26H31N4O3/h29H,27-28H2/q+1
InChI_3D	1S/C26H31N4O3/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19/h2-4,6-7,11-14,22-23H,5,8,15-18,27-28H2,1H3,(H,29,31)/t22-,23+/m1/s1
AuxInfo	1/1/N:23,3,4,5,18,6,7,19,1,2,8,9,10,11,20,24,25,21,12,13,14,22,26,15,16,17,27,29,30,28,31,32,33/E:(3,4)(6,7)(11,12)(13,14)(27,28)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1d6s7;s2s8d9;s10d11;;;;;s18;s18;;s19s21;;s14;s15s22;s16s24;d17;s17s20s21;s17;s15s26;d15;d16;s16s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;s29;s30;s27;/rC:10.8242,3.1224,0;9.8392,2.9497,0;13.7894,3.6423,0;13.4491,2.7019,0;13.1495,4.4109,0;12.459,2.5283,0;12.1594,4.2373,0;8.514,1.8367,0;8.2144,3.5456,0;7.5239,1.6631,0;7.2243,3.372,0;11.8092,3.2951,0;8.8542,2.777,0;6.874,2.4299,0;3.5762,.9724,0;5.0768,1.0995,0;0,3.7604,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.1888,-.2284,0;5.8891,2.2572,0;2.5912,.7997,0;4.9041,2.0845,0;.866,4.2604,0;0,2.0104,0;-.866,4.2604,0;3.9191,1.9118,0;4.2182,.2057,0;4.3101,.4574,0;6.0161,.7566,0;14.2818,3.7287,0;13.7707,2.3191,0;13.3217,4.8803,0;12.289,2.0582,0;11.8395,4.6216,0;8.8356,1.4538,0;8.3865,4.015,0;7.3538,1.1929,0;6.9044,3.7563,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;6.6813,-.1421,0;5.6964,-.3148,0;6.2752,-.7209,0;5.9754,1.7647,0;5.8027,2.7497,0;2.6776,.3072,0;2.5049,1.2922,0;4.8177,2.577,0;.866,4.7604,0;-1.299,4.0104,0;-.866,4.7604,0;3.5981,2.2951,0;1.299,4.0104,0;
Duplicates	DB03453_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03453_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03453_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03453_p7.sdf