CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12464_p7 (10225)

Formula C₂₀H₂₇N₄O₄

MW 387.46

InChIKey ZGCYVRNZWGUXNQ-IKCJMHFQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 1.9568

PSA 113.17

MR 104.78

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.26334

PM7_Total_Energy_ev -4739.57553

PM7_Electronic_Energy_ev -37499.50408

PM7_Dipole_Debye 11.82649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.026

PM7_LUMO_Energy_ev -4.139

PM7_COSMO_Area_square_ang 425.57

PM7_COSMO_Volue_cubic_ang 465.49

PM7_Electron_Affinity_ev 4.139

PM7_Ionization_Energy_ev 12.026

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -8.0825

PM7_Electronigativity_ev 8.0825

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 8.28284598072778

OPENEYE_Name [4-(5-carbamoylpyrazin-2-yl)oxy-3-methoxy-phenyl]methyl-(2-tetrahydropyran-4-ylethyl)ammonium

SMILES c1cc(c(cc1C[NH2+]CCC2CCOCC2)OC)Oc3cnc(cn3)C(=O)N

Canonical_SMILES COc1cc(C[NH2+]CCC2CCOCC2)ccc1Oc1cnc(cn1)C(=O)N

InChI 1/C20H26N4O4/c1-26-18-10-15(11-22-7-4-14-5-8-27-9-6-14)2-3-17(18)28-19-13-23-16(12-24-19)20(21)25/h2-3,10,12-14,22H,4-9,11H2,1H3,(H2,21,25)/p+1/fC20H27N4O4/h22H,21H2/q+1

InChI_3D 1S/C20H26N4O4/c1-26-18-10-15(11-22-7-4-14-5-8-27-9-6-14)2-3-17(18)28-19-13-23-16(12-24-19)20(21)25/h2-3,10,12-14,22H,4-9,11H2,1H3,(H2,21,25)/p+1

AuxInfo 1/1/N:17,1,2,19,12,13,20,14,15,3,18,4,5,16,6,9,7,8,10,11,23,24,21,22,25,28,26,27/E:(5,6)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;s3d7;d4;s5;s9;;;s12;s13;s12s13;;s6;s16;s19;d5s9;s4d10;s11;s18s20;d11;s14s15;s7s10;s8s17;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s24;s24;/rC:4.3256,-.5076,0;3.461,-.0051,0;5.2018,.99,0;0,1.0051,0;1.7348,0,0;5.1959,-.0152,0;3.4668,1.0001,0;4.3373,1.5027,0;;1.7348,1.0051,0;-.8653,-.5012,0;11.1387,-3.1035,0;9.5046,-3.6866,0;11.4766,-4.0502,0;9.8425,-4.6333,0;10.1545,-2.9265,0;3.48,3.0078,0;6.0583,-.5215,0;8.6454,-2.0404,0;7.783,-1.5341,0;.8674,-.4976,0;.8674,1.5126,0;-.864,-1.5012,0;6.9207,-1.0278,0;-1.732,-.0024,0;10.8301,-4.8199,0;2.6023,1.5026,0;4.3431,2.5027,0;4.3226,-1.0076,0;3.0269,-.2532,0;5.637,1.2361,0;-.4337,1.2538,0;2.1675,-.2506,0;11.1409,-2.6035,0;11.6316,-3.0193,0;9.0698,-3.9334,0;9.1864,-3.3009,0;11.9106,-3.8021,0;11.797,-4.434,0;9.8373,-5.1333,0;9.3494,-4.716,0;10.328,-2.4575,0;3.2275,2.5762,0;3.7326,3.4393,0;3.0485,3.2603,0;6.3115,-.0903,0;5.8051,-.9527,0;8.3922,-2.4716,0;8.8985,-1.6092,0;7.5299,-1.9653,0;8.0362,-1.1029,0;-.4306,-1.7506,0;-1.2966,-1.7518,0;7.1738,-.5966,0;6.6675,-1.459,0;

Duplicates DB12464_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12464_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12464_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12464_p7.sdf

Formula	C₂₀H₂₇N₄O₄
MW	387.46
InChIKey	ZGCYVRNZWGUXNQ-IKCJMHFQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	1.9568
PSA	113.17
MR	104.78
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.26334
PM7_Total_Energy_ev	-4739.57553
PM7_Electronic_Energy_ev	-37499.50408
PM7_Dipole_Debye	11.82649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.026
PM7_LUMO_Energy_ev	-4.139
PM7_COSMO_Area_square_ang	425.57
PM7_COSMO_Volue_cubic_ang	465.49
PM7_Electron_Affinity_ev	4.139
PM7_Ionization_Energy_ev	12.026
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-8.0825
PM7_Electronigativity_ev	8.0825
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	8.28284598072778
OPENEYE_Name	[4-(5-carbamoylpyrazin-2-yl)oxy-3-methoxy-phenyl]methyl-(2-tetrahydropyran-4-ylethyl)ammonium
SMILES	c1cc(c(cc1C[NH2+]CCC2CCOCC2)OC)Oc3cnc(cn3)C(=O)N
Canonical_SMILES	COc1cc(C[NH2+]CCC2CCOCC2)ccc1Oc1cnc(cn1)C(=O)N
InChI	1/C20H26N4O4/c1-26-18-10-15(11-22-7-4-14-5-8-27-9-6-14)2-3-17(18)28-19-13-23-16(12-24-19)20(21)25/h2-3,10,12-14,22H,4-9,11H2,1H3,(H2,21,25)/p+1/fC20H27N4O4/h22H,21H2/q+1
InChI_3D	1S/C20H26N4O4/c1-26-18-10-15(11-22-7-4-14-5-8-27-9-6-14)2-3-17(18)28-19-13-23-16(12-24-19)20(21)25/h2-3,10,12-14,22H,4-9,11H2,1H3,(H2,21,25)/p+1
AuxInfo	1/1/N:17,1,2,19,12,13,20,14,15,3,18,4,5,16,6,9,7,8,10,11,23,24,21,22,25,28,26,27/E:(5,6)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;s3d7;d4;s5;s9;;;s12;s13;s12s13;;s6;s16;s19;d5s9;s4d10;s11;s18s20;d11;s14s15;s7s10;s8s17;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s24;s24;/rC:4.3256,-.5076,0;3.461,-.0051,0;5.2018,.99,0;0,1.0051,0;1.7348,0,0;5.1959,-.0152,0;3.4668,1.0001,0;4.3373,1.5027,0;;1.7348,1.0051,0;-.8653,-.5012,0;11.1387,-3.1035,0;9.5046,-3.6866,0;11.4766,-4.0502,0;9.8425,-4.6333,0;10.1545,-2.9265,0;3.48,3.0078,0;6.0583,-.5215,0;8.6454,-2.0404,0;7.783,-1.5341,0;.8674,-.4976,0;.8674,1.5126,0;-.864,-1.5012,0;6.9207,-1.0278,0;-1.732,-.0024,0;10.8301,-4.8199,0;2.6023,1.5026,0;4.3431,2.5027,0;4.3226,-1.0076,0;3.0269,-.2532,0;5.637,1.2361,0;-.4337,1.2538,0;2.1675,-.2506,0;11.1409,-2.6035,0;11.6316,-3.0193,0;9.0698,-3.9334,0;9.1864,-3.3009,0;11.9106,-3.8021,0;11.797,-4.434,0;9.8373,-5.1333,0;9.3494,-4.716,0;10.328,-2.4575,0;3.2275,2.5762,0;3.7326,3.4393,0;3.0485,3.2603,0;6.3115,-.0903,0;5.8051,-.9527,0;8.3922,-2.4716,0;8.8985,-1.6092,0;7.5299,-1.9653,0;8.0362,-1.1029,0;-.4306,-1.7506,0;-1.2966,-1.7518,0;7.1738,-.5966,0;6.6675,-1.459,0;
Duplicates	DB12464_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12464_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12464_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12464_p7.sdf