CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14791_p0 (12029)

Formula C₁₈H₁₉N₅O

MW 321.38

InChIKey XEZLBMHDUXSICI-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 2.78378

PSA 77.83

MR 96.1407

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.44395

PM7_Total_Energy_ev -3691.76469

PM7_Electronic_Energy_ev -29237.71954

PM7_Dipole_Debye 5.15262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev -1.294

PM7_COSMO_Area_square_ang 335.48

PM7_COSMO_Volue_cubic_ang 386.03

PM7_Electron_Affinity_ev 1.294

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 7.541

PM7_Global_Hardness_ev 3.7705

PM7_Global_Softness_ev 0.2652168147460549

PM7_Chemical_Potential_ev -5.0645

PM7_Electronigativity_ev 5.0645

PM7_Back_Donation_Energy_ev -0.942625

PM7_Electrophilicity_ev 3.4012942912080626

OPENEYE_Name 3-[(1-ethyl-4-piperidyl)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)OC4CCN(CC4)CC

Canonical_SMILES CCN1CCC(CC1)Oc1c(C#N)ncc2c1c1cccnc1[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)/f/h22H

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)

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:43nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/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;/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;4.6176,-4.069,0;2.8832,-4.1152,0;4.6444,-5.0738,0;2.91,-5.1201,0;3.7372,-3.5948,0;3.8441,-7.6037,0;3.8174,-6.6041,0;5.9474,-2.4849,0;4.9434,-.0258,0;.6786,.7423,0;2.4666,1.122,0;3.7908,-5.6045,0;3.0749,-2.8455,0;-.0302,-1.3284,0;1.4445,-1.651,0;-.4884,.107,0;4.4295,1.2094,0;4.7751,-3.5944,0;5.1122,-4.1422,0;2.3932,-4.2147,0;2.7007,-3.6497,0;5.1341,-4.9729,0;4.8297,-5.5382,0;2.7497,-5.5937,0;2.4156,-5.0454,0;4.0479,-3.203,0;4.3439,-7.5904,0;3.3443,-7.6171,0;3.8574,-8.1036,0;3.3176,-6.6174,0;4.3172,-6.5908,0;2.4659,1.622,0;

Duplicates DB14791_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14791_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14791_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14791_p0.sdf

Formula	C₁₈H₁₉N₅O
MW	321.38
InChIKey	XEZLBMHDUXSICI-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	2.78378
PSA	77.83
MR	96.1407
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.44395
PM7_Total_Energy_ev	-3691.76469
PM7_Electronic_Energy_ev	-29237.71954
PM7_Dipole_Debye	5.15262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	-1.294
PM7_COSMO_Area_square_ang	335.48
PM7_COSMO_Volue_cubic_ang	386.03
PM7_Electron_Affinity_ev	1.294
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	7.541
PM7_Global_Hardness_ev	3.7705
PM7_Global_Softness_ev	0.2652168147460549
PM7_Chemical_Potential_ev	-5.0645
PM7_Electronigativity_ev	5.0645
PM7_Back_Donation_Energy_ev	-0.942625
PM7_Electrophilicity_ev	3.4012942912080626
OPENEYE_Name	3-[(1-ethyl-4-piperidyl)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)OC4CCN(CC4)CC
Canonical_SMILES	CCN1CCC(CC1)Oc1c(C#N)ncc2c1c1cccnc1[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)/f/h22H
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)
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:43nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/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;/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;4.6176,-4.069,0;2.8832,-4.1152,0;4.6444,-5.0738,0;2.91,-5.1201,0;3.7372,-3.5948,0;3.8441,-7.6037,0;3.8174,-6.6041,0;5.9474,-2.4849,0;4.9434,-.0258,0;.6786,.7423,0;2.4666,1.122,0;3.7908,-5.6045,0;3.0749,-2.8455,0;-.0302,-1.3284,0;1.4445,-1.651,0;-.4884,.107,0;4.4295,1.2094,0;4.7751,-3.5944,0;5.1122,-4.1422,0;2.3932,-4.2147,0;2.7007,-3.6497,0;5.1341,-4.9729,0;4.8297,-5.5382,0;2.7497,-5.5937,0;2.4156,-5.0454,0;4.0479,-3.203,0;4.3439,-7.5904,0;3.3443,-7.6171,0;3.8574,-8.1036,0;3.3176,-6.6174,0;4.3172,-6.5908,0;2.4659,1.622,0;
Duplicates	DB14791_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14791_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14791_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14791_p0.sdf