CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12008_p0 (9741)

Formula C₁₈H₁₉N₇O₂

MW 365.39

InChIKey DOTGPNHGTYJDEP-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 2.99148

PSA 134.76

MR 99.1778

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.0442

PM7_Total_Energy_ev -4357.89213

PM7_Electronic_Energy_ev -33834.60102

PM7_Dipole_Debye 9.86283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev -1.131

PM7_COSMO_Area_square_ang 388.29

PM7_COSMO_Volue_cubic_ang 430.5

PM7_Electron_Affinity_ev 1.131

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -4.953

PM7_Electronigativity_ev 4.953

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 3.2093418367346938

OPENEYE_Name 5-[[5-[2-(3-aminopropoxy)-6-methoxy-phenyl]-1~{H}-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

SMILES C(#N)c1cnc(cn1)Nc2cc([nH]n2)c3c(cccc3OCCCN)OC

Canonical_SMILES NCCCOc1cccc(c1c1[nH]nc(c1)Nc1cnc(cn1)C#N)OC

InChI 1/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25)/f/h23-24H

InChI_3D 1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25)

AuxInfo 1/1/N:15,2,16,3,4,17,18,5,1,6,7,8,12,10,11,13,14,9,24,19,20,21,25,23,22,26,27/F:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s1d6;;s3d9;d4s9;d5s9;s5;s7;;;s16;s16;t1;d7s8;s6d14;d13;s12s22;s17;s13s14;s10s15;s11s18;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s18;s23;s24;s24;s25;/rC:-.8653,-.5012,0;8.0386,.9624,0;7.6253,.0518,0;7.4511,1.7782,0;4.3803,1.4069,0;0,1.0051,0;1.7348,0,0;;6.0432,.7643,0;6.6306,-.0514,0;6.4505,1.6832,0;5.0486,.661,0;3.4668,1.0001,0;1.7348,1.0051,0;6.8069,-1.7745,0;6.6873,4.3183,0;7.0979,5.2302,0;6.2767,3.4065,0;-1.7307,-1.0024,0;.8674,-.4976,0;.8674,1.5126,0;3.5655,.0046,0;4.5477,-.2063,0;7.5085,6.142,0;2.6023,1.5026,0;6.2213,-.9638,0;5.8661,2.4947,0;8.5361,1.0119,0;7.9175,-.354,0;7.6578,2.2335,0;4.4848,1.8959,0;-.4337,1.2538,0;2.1675,-.2506,0;7.2122,-1.4817,0;6.4016,-2.0673,0;7.0997,-2.1798,0;6.2314,4.5236,0;7.1432,4.113,0;7.5538,5.0249,0;6.642,5.4355,0;5.8208,3.6118,0;6.7326,3.2012,0;4.7506,-.6633,0;8.006,6.1921,0;7.2163,6.5477,0;2.6037,2.0026,0;

Duplicates DB12008_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12008_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12008_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12008_p0.sdf

Formula	C₁₈H₁₉N₇O₂
MW	365.39
InChIKey	DOTGPNHGTYJDEP-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	2.99148
PSA	134.76
MR	99.1778
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.0442
PM7_Total_Energy_ev	-4357.89213
PM7_Electronic_Energy_ev	-33834.60102
PM7_Dipole_Debye	9.86283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	-1.131
PM7_COSMO_Area_square_ang	388.29
PM7_COSMO_Volue_cubic_ang	430.5
PM7_Electron_Affinity_ev	1.131
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-4.953
PM7_Electronigativity_ev	4.953
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	3.2093418367346938
OPENEYE_Name	5-[[5-[2-(3-aminopropoxy)-6-methoxy-phenyl]-1~{H}-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILES	C(#N)c1cnc(cn1)Nc2cc([nH]n2)c3c(cccc3OCCCN)OC
Canonical_SMILES	NCCCOc1cccc(c1c1[nH]nc(c1)Nc1cnc(cn1)C#N)OC
InChI	1/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25)/f/h23-24H
InChI_3D	1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25)
AuxInfo	1/1/N:15,2,16,3,4,17,18,5,1,6,7,8,12,10,11,13,14,9,24,19,20,21,25,23,22,26,27/F:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s1d6;;s3d9;d4s9;d5s9;s5;s7;;;s16;s16;t1;d7s8;s6d14;d13;s12s22;s17;s13s14;s10s15;s11s18;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s18;s23;s24;s24;s25;/rC:-.8653,-.5012,0;8.0386,.9624,0;7.6253,.0518,0;7.4511,1.7782,0;4.3803,1.4069,0;0,1.0051,0;1.7348,0,0;;6.0432,.7643,0;6.6306,-.0514,0;6.4505,1.6832,0;5.0486,.661,0;3.4668,1.0001,0;1.7348,1.0051,0;6.8069,-1.7745,0;6.6873,4.3183,0;7.0979,5.2302,0;6.2767,3.4065,0;-1.7307,-1.0024,0;.8674,-.4976,0;.8674,1.5126,0;3.5655,.0046,0;4.5477,-.2063,0;7.5085,6.142,0;2.6023,1.5026,0;6.2213,-.9638,0;5.8661,2.4947,0;8.5361,1.0119,0;7.9175,-.354,0;7.6578,2.2335,0;4.4848,1.8959,0;-.4337,1.2538,0;2.1675,-.2506,0;7.2122,-1.4817,0;6.4016,-2.0673,0;7.0997,-2.1798,0;6.2314,4.5236,0;7.1432,4.113,0;7.5538,5.0249,0;6.642,5.4355,0;5.8208,3.6118,0;6.7326,3.2012,0;4.7506,-.6633,0;8.006,6.1921,0;7.2163,6.5477,0;2.6037,2.0026,0;
Duplicates	DB12008_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12008_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12008_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12008_p0.sdf