CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12998_p7 (10762)

Formula C₂₆H₃₁N₄O₂

MW 431.56

InChIKey QGNOXTFZOLDODX-RJRLUEMDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 4.4558

PSA 58.9

MR 139.499

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.49187

PM7_Total_Energy_ev -4940.7335

PM7_Electronic_Energy_ev -42215.53106

PM7_Dipole_Debye 10.71918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.861

PM7_LUMO_Energy_ev -3.783

PM7_COSMO_Area_square_ang 468.84

PM7_COSMO_Volue_cubic_ang 532.32

PM7_Electron_Affinity_ev 3.783

PM7_Ionization_Energy_ev 10.861

PM7_Energy_Gap_ev 7.078

PM7_Global_Hardness_ev 3.539

PM7_Global_Softness_ev 0.2825656965244419

PM7_Chemical_Potential_ev -7.322

PM7_Electronigativity_ev 7.322

PM7_Back_Donation_Energy_ev -0.88475

PM7_Electrophilicity_ev 7.57441141565414

OPENEYE_Name 7-[4-[4-(1-naphthyl)piperazin-1-ium-1-yl]butoxy]-3,4-dihydro-1~{H}-1,8-naphthyridin-2-one

SMILES c1ccc2c(c1)cccc2N3CC[NH+](CC3)CCCCOc4ccc5c(n4)NC(=O)CC5

Canonical_SMILES O=C1CCc2c(N1)nc(cc2)OCCCC[NH+]1CCN(CC1)c1cccc2c1cccc2

InChI 1/C26H30N4O2/c31-24-12-10-21-11-13-25(28-26(21)27-24)32-19-4-3-14-29-15-17-30(18-16-29)23-9-5-7-20-6-1-2-8-22(20)23/h1-2,5-9,11,13H,3-4,10,12,14-19H2,(H,27,28,31)/p+1/fC26H31N4O2/h27,29H/q+1

InChI_3D 1S/C26H30N4O2/c31-24-12-10-21-11-13-25(28-26(21)27-24)32-19-4-3-14-29-15-17-30(18-16-29)23-9-5-7-20-6-1-2-8-22(20)23/h1-2,5-9,11,13H,3-4,10,12,14-19H2,(H,27,28,31)/p+1

AuxInfo 1/1/N:1,2,23,24,3,4,6,5,8,17,7,18,9,25,21,22,19,20,26,10,12,11,13,16,15,14,28,27,30,29,31,32/E:(15,16)(17,18)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;d4s6;d5s10;s7;d8s11;d12;s9;;s12;s16s17;;;s19;s20;;s23;s23;s24;s14d15;s14s16;s13s19s20;s21s22s25;d16;s15s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s30;/rC:-10.5755,2.0917,0;-9.5853,1.9155,0;-11.1823,-1.3297,0;-11.2177,1.3245,0;-9.2375,.972,0;-11.523,-.3843,0;.8707,-.4993,0;-10.1919,-1.5047,0;;-10.8799,.3815,0;-9.8895,.2065,0;1.7371,0,0;-9.5424,-.7343,0;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-7.1788,-.2679,0;-7.4782,-1.9767,0;-6.1888,-.4414,0;-6.4882,-2.1502,0;-3.4611,-.0014,0;-2.5966,.5012,0;-4.3257,-.5039,0;-1.732,1.0038,0;.8707,1.5185,0;2.6125,1.5125,0;-7.8186,-1.0364,0;-5.8386,-1.3834,0;4.3535,1.4968,0;-.8675,1.5063,0;-10.7464,2.5616,0;-9.2644,2.2989,0;-11.5044,-1.7121,0;-11.7099,1.4123,0;-8.7452,.8844,0;-12.0152,-.2967,0;.8712,-.9993,0;-10.0216,-1.9747,0;-.4326,-.2506,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-7.6125,-.0192,0;-7.0087,.2023,0;-7.4782,-2.4767,0;-7.9707,-2.0631,0;-6.1902,.0586,0;-5.6968,-.3522,0;-6.0559,-2.4014,0;-6.6597,-2.6199,0;-3.2098,-.4336,0;-3.7124,.4309,0;-2.8479,.9335,0;-2.3453,.0689,0;-4.0744,-.9362,0;-4.5769,-.0716,0;-1.9833,1.436,0;-1.4808,.5715,0;2.614,2.0125,0;-5.5176,-1.7667,0;

Duplicates DB12998_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12998_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12998_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12998_p7.sdf

Formula	C₂₆H₃₁N₄O₂
MW	431.56
InChIKey	QGNOXTFZOLDODX-RJRLUEMDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	4.4558
PSA	58.9
MR	139.499
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.49187
PM7_Total_Energy_ev	-4940.7335
PM7_Electronic_Energy_ev	-42215.53106
PM7_Dipole_Debye	10.71918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.861
PM7_LUMO_Energy_ev	-3.783
PM7_COSMO_Area_square_ang	468.84
PM7_COSMO_Volue_cubic_ang	532.32
PM7_Electron_Affinity_ev	3.783
PM7_Ionization_Energy_ev	10.861
PM7_Energy_Gap_ev	7.078
PM7_Global_Hardness_ev	3.539
PM7_Global_Softness_ev	0.2825656965244419
PM7_Chemical_Potential_ev	-7.322
PM7_Electronigativity_ev	7.322
PM7_Back_Donation_Energy_ev	-0.88475
PM7_Electrophilicity_ev	7.57441141565414
OPENEYE_Name	7-[4-[4-(1-naphthyl)piperazin-1-ium-1-yl]butoxy]-3,4-dihydro-1~{H}-1,8-naphthyridin-2-one
SMILES	c1ccc2c(c1)cccc2N3CC[NH+](CC3)CCCCOc4ccc5c(n4)NC(=O)CC5
Canonical_SMILES	O=C1CCc2c(N1)nc(cc2)OCCCC[NH+]1CCN(CC1)c1cccc2c1cccc2
InChI	1/C26H30N4O2/c31-24-12-10-21-11-13-25(28-26(21)27-24)32-19-4-3-14-29-15-17-30(18-16-29)23-9-5-7-20-6-1-2-8-22(20)23/h1-2,5-9,11,13H,3-4,10,12,14-19H2,(H,27,28,31)/p+1/fC26H31N4O2/h27,29H/q+1
InChI_3D	1S/C26H30N4O2/c31-24-12-10-21-11-13-25(28-26(21)27-24)32-19-4-3-14-29-15-17-30(18-16-29)23-9-5-7-20-6-1-2-8-22(20)23/h1-2,5-9,11,13H,3-4,10,12,14-19H2,(H,27,28,31)/p+1
AuxInfo	1/1/N:1,2,23,24,3,4,6,5,8,17,7,18,9,25,21,22,19,20,26,10,12,11,13,16,15,14,28,27,30,29,31,32/E:(15,16)(17,18)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;d4s6;d5s10;s7;d8s11;d12;s9;;s12;s16s17;;;s19;s20;;s23;s23;s24;s14d15;s14s16;s13s19s20;s21s22s25;d16;s15s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s30;/rC:-10.5755,2.0917,0;-9.5853,1.9155,0;-11.1823,-1.3297,0;-11.2177,1.3245,0;-9.2375,.972,0;-11.523,-.3843,0;.8707,-.4993,0;-10.1919,-1.5047,0;;-10.8799,.3815,0;-9.8895,.2065,0;1.7371,0,0;-9.5424,-.7343,0;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-7.1788,-.2679,0;-7.4782,-1.9767,0;-6.1888,-.4414,0;-6.4882,-2.1502,0;-3.4611,-.0014,0;-2.5966,.5012,0;-4.3257,-.5039,0;-1.732,1.0038,0;.8707,1.5185,0;2.6125,1.5125,0;-7.8186,-1.0364,0;-5.8386,-1.3834,0;4.3535,1.4968,0;-.8675,1.5063,0;-10.7464,2.5616,0;-9.2644,2.2989,0;-11.5044,-1.7121,0;-11.7099,1.4123,0;-8.7452,.8844,0;-12.0152,-.2967,0;.8712,-.9993,0;-10.0216,-1.9747,0;-.4326,-.2506,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-7.6125,-.0192,0;-7.0087,.2023,0;-7.4782,-2.4767,0;-7.9707,-2.0631,0;-6.1902,.0586,0;-5.6968,-.3522,0;-6.0559,-2.4014,0;-6.6597,-2.6199,0;-3.2098,-.4336,0;-3.7124,.4309,0;-2.8479,.9335,0;-2.3453,.0689,0;-4.0744,-.9362,0;-4.5769,-.0716,0;-1.9833,1.436,0;-1.4808,.5715,0;2.614,2.0125,0;-5.5176,-1.7667,0;
Duplicates	DB12998_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12998_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12998_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12998_p7.sdf