CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14791_p7 (12030)

Formula C₁₈H₂₀N₅O

MW 322.39

InChIKey XEZLBMHDUXSICI-SDKKQEEDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 2.99798

PSA 79.03

MR 97.1034

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.78188

PM7_Total_Energy_ev -3699.04555

PM7_Electronic_Energy_ev -29629.18036

PM7_Dipole_Debye 18.09702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.588

PM7_LUMO_Energy_ev -3.905

PM7_COSMO_Area_square_ang 336.36

PM7_COSMO_Volue_cubic_ang 389.07

PM7_Electron_Affinity_ev 3.905

PM7_Ionization_Energy_ev 11.588

PM7_Energy_Gap_ev 7.683

PM7_Global_Hardness_ev 3.8415

PM7_Global_Softness_ev 0.2603149811271639

PM7_Chemical_Potential_ev -7.7465

PM7_Electronigativity_ev 7.7465

PM7_Back_Donation_Energy_ev -0.960375

PM7_Electrophilicity_ev 7.810524827541325

OPENEYE_Name 3-(1-ethylpiperidin-1-ium-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

SMILES C(#N)c1c(c2c3cccnc3[nH]c2cn1)OC4CC[NH+](CC4)CC

Canonical_SMILES N#Cc1ncc2c(c1O[C@@H]1CC[N@H+](CC1)CC)c1cccnc1[nH]2

InChI 1/C18H19N5O/c1-2-23-8-5-12(6-9-23)24-17-14(10-19)21-11-15-16(17)13-4-3-7-20-18(13)22-15/h3-4,7,11-12H,2,5-6,8-9H2,1H3,(H,20,22)/p+1/fC18H20N5O/h22-23H/q+1

InChI_3D 1S/C18H19N5O/c1-2-23-8-5-12(6-9-23)24-17-14(10-19)21-11-15-16(17)13-4-3-7-20-18(13)22-15/h3-4,7,11-12H,2,5-6,8-9H2,1H3,(H,20,22)/p+1

AuxInfo 1/1/N:17,18,2,3,12,13,4,14,15,1,5,16,7,6,9,8,10,11,19,21,20,22,23,24/E:(5,6)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s1;s3;s7;d5s8;s6d8;d7;;;s12;s13;s12s13;;s17;t1;s5d6;d4s11;s9s11;s14s15s18;s10s16;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s22;s23;/rC:5.2851,-1.7356,0;.3065,-.9587,0;1.2916,-1.175,0;;4.2719,.7349,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;3.2835,.528,0;3.631,-1.1862,0;1.6566,.5296,0;5.3526,-3.9198,0;3.6183,-3.9661,0;5.3794,-4.9246,0;3.645,-4.9709,0;4.4722,-3.4456,0;6.353,-7.5105,0;5.6886,-6.7631,0;5.9474,-2.4849,0;4.9434,-.0258,0;.6786,.7423,0;2.4666,1.122,0;4.5258,-5.4553,0;3.3132,-2.1344,0;-.0302,-1.3284,0;1.4445,-1.651,0;-.4884,.107,0;4.4295,1.2094,0;5.5101,-3.4453,0;5.8473,-3.993,0;3.1282,-4.0655,0;3.4357,-3.5006,0;5.8691,-4.8238,0;5.5647,-5.389,0;3.4848,-5.4445,0;3.1507,-4.8963,0;4.7829,-3.0539,0;5.9794,-7.8427,0;6.7267,-7.1782,0;6.6852,-7.8841,0;6.0622,-6.4309,0;5.3149,-7.0953,0;2.4659,1.622,0;4.2139,-5.8461,0;

Duplicates DB14791_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14791_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14791_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14791_p7.sdf

Formula	C₁₈H₂₀N₅O
MW	322.39
InChIKey	XEZLBMHDUXSICI-SDKKQEEDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	2.99798
PSA	79.03
MR	97.1034
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.78188
PM7_Total_Energy_ev	-3699.04555
PM7_Electronic_Energy_ev	-29629.18036
PM7_Dipole_Debye	18.09702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.588
PM7_LUMO_Energy_ev	-3.905
PM7_COSMO_Area_square_ang	336.36
PM7_COSMO_Volue_cubic_ang	389.07
PM7_Electron_Affinity_ev	3.905
PM7_Ionization_Energy_ev	11.588
PM7_Energy_Gap_ev	7.683
PM7_Global_Hardness_ev	3.8415
PM7_Global_Softness_ev	0.2603149811271639
PM7_Chemical_Potential_ev	-7.7465
PM7_Electronigativity_ev	7.7465
PM7_Back_Donation_Energy_ev	-0.960375
PM7_Electrophilicity_ev	7.810524827541325
OPENEYE_Name	3-(1-ethylpiperidin-1-ium-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILES	C(#N)c1c(c2c3cccnc3[nH]c2cn1)OC4CC[NH+](CC4)CC
Canonical_SMILES	N#Cc1ncc2c(c1O[C@@H]1CC[N@H+](CC1)CC)c1cccnc1[nH]2
InChI	1/C18H19N5O/c1-2-23-8-5-12(6-9-23)24-17-14(10-19)21-11-15-16(17)13-4-3-7-20-18(13)22-15/h3-4,7,11-12H,2,5-6,8-9H2,1H3,(H,20,22)/p+1/fC18H20N5O/h22-23H/q+1
InChI_3D	1S/C18H19N5O/c1-2-23-8-5-12(6-9-23)24-17-14(10-19)21-11-15-16(17)13-4-3-7-20-18(13)22-15/h3-4,7,11-12H,2,5-6,8-9H2,1H3,(H,20,22)/p+1
AuxInfo	1/1/N:17,18,2,3,12,13,4,14,15,1,5,16,7,6,9,8,10,11,19,21,20,22,23,24/E:(5,6)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s1;s3;s7;d5s8;s6d8;d7;;;s12;s13;s12s13;;s17;t1;s5d6;d4s11;s9s11;s14s15s18;s10s16;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s22;s23;/rC:5.2851,-1.7356,0;.3065,-.9587,0;1.2916,-1.175,0;;4.2719,.7349,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;3.2835,.528,0;3.631,-1.1862,0;1.6566,.5296,0;5.3526,-3.9198,0;3.6183,-3.9661,0;5.3794,-4.9246,0;3.645,-4.9709,0;4.4722,-3.4456,0;6.353,-7.5105,0;5.6886,-6.7631,0;5.9474,-2.4849,0;4.9434,-.0258,0;.6786,.7423,0;2.4666,1.122,0;4.5258,-5.4553,0;3.3132,-2.1344,0;-.0302,-1.3284,0;1.4445,-1.651,0;-.4884,.107,0;4.4295,1.2094,0;5.5101,-3.4453,0;5.8473,-3.993,0;3.1282,-4.0655,0;3.4357,-3.5006,0;5.8691,-4.8238,0;5.5647,-5.389,0;3.4848,-5.4445,0;3.1507,-4.8963,0;4.7829,-3.0539,0;5.9794,-7.8427,0;6.7267,-7.1782,0;6.6852,-7.8841,0;6.0622,-6.4309,0;5.3149,-7.0953,0;2.4659,1.622,0;4.2139,-5.8461,0;
Duplicates	DB14791_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14791_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14791_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14791_p7.sdf