CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12998_p0 (10761)

Formula C₂₆H₃₀N₄O₂

MW 430.55

InChIKey QGNOXTFZOLDODX-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 4.2416

PSA 57.7

MR 138.537

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.85708

PM7_Total_Energy_ev -4933.45988

PM7_Electronic_Energy_ev -41703.54631

PM7_Dipole_Debye 4.1463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.155

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 467.4

PM7_COSMO_Volue_cubic_ang 529.29

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 8.155

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -4.369

PM7_Electronigativity_ev 4.369

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 2.5208876122556787

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

SMILES c1ccc2c(c1)cccc2N3CCN(CC3)CCCCOc4ccc5c(n4)NC(=O)CC5

Canonical_SMILES O=C1CCc2c(N1)nc(cc2)OCCCCN1CCN(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)/f/h27H

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)

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:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-11.0519,-1.4005,0;-10.181,-.8974,0;-9.3117,-4.4081,0;-11.0487,-2.401,0;-9.3072,-1.3948,0;-10.1813,-3.9046,0;.8707,-.4993,0;-8.4415,-3.9039,0;;-10.1829,-2.9046,0;-9.3127,-2.4004,0;1.7371,0,0;-8.4411,-2.8962,0;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-6.9338,-1.0168,0;-6.062,-2.5166,0;-6.0649,-.5116,0;-5.193,-2.0114,0;-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;-6.9281,-2.0167,0;-5.1902,-1.0065,0;4.3535,1.4968,0;-.8675,1.5063,0;-11.4853,-1.1512,0;-10.1826,-.3974,0;-9.3116,-4.9081,0;-11.4817,-2.651,0;-8.8742,-1.1447,0;-10.6143,-4.1547,0;.8712,-.9993,0;-8.0084,-4.1537,0;-.4326,-.2506,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-7.4258,-1.1059,0;-7.1067,-.5476,0;-5.7398,-2.8989,0;-6.383,-2.8999,0;-6.3881,-.1302,0;-5.7461,-.1264,0;-4.7006,-1.925,0;-5.0215,-2.4811,0;-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;

Duplicates DB12998_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12998_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12998_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12998_p0.sdf

Formula	C₂₆H₃₀N₄O₂
MW	430.55
InChIKey	QGNOXTFZOLDODX-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	4.2416
PSA	57.7
MR	138.537
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.85708
PM7_Total_Energy_ev	-4933.45988
PM7_Electronic_Energy_ev	-41703.54631
PM7_Dipole_Debye	4.1463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.155
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	467.4
PM7_COSMO_Volue_cubic_ang	529.29
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	8.155
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-4.369
PM7_Electronigativity_ev	4.369
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	2.5208876122556787
OPENEYE_Name	7-[4-[4-(1-naphthyl)piperazin-1-yl]butoxy]-3,4-dihydro-1~{H}-1,8-naphthyridin-2-one
SMILES	c1ccc2c(c1)cccc2N3CCN(CC3)CCCCOc4ccc5c(n4)NC(=O)CC5
Canonical_SMILES	O=C1CCc2c(N1)nc(cc2)OCCCCN1CCN(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)/f/h27H
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)
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:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-11.0519,-1.4005,0;-10.181,-.8974,0;-9.3117,-4.4081,0;-11.0487,-2.401,0;-9.3072,-1.3948,0;-10.1813,-3.9046,0;.8707,-.4993,0;-8.4415,-3.9039,0;;-10.1829,-2.9046,0;-9.3127,-2.4004,0;1.7371,0,0;-8.4411,-2.8962,0;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-6.9338,-1.0168,0;-6.062,-2.5166,0;-6.0649,-.5116,0;-5.193,-2.0114,0;-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;-6.9281,-2.0167,0;-5.1902,-1.0065,0;4.3535,1.4968,0;-.8675,1.5063,0;-11.4853,-1.1512,0;-10.1826,-.3974,0;-9.3116,-4.9081,0;-11.4817,-2.651,0;-8.8742,-1.1447,0;-10.6143,-4.1547,0;.8712,-.9993,0;-8.0084,-4.1537,0;-.4326,-.2506,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-7.4258,-1.1059,0;-7.1067,-.5476,0;-5.7398,-2.8989,0;-6.383,-2.8999,0;-6.3881,-.1302,0;-5.7461,-.1264,0;-4.7006,-1.925,0;-5.0215,-2.4811,0;-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;
Duplicates	DB12998_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12998_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12998_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12998_p0.sdf