CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16243 (12945)

Formula C₁₈H₂₁N₅O₃

MW 355.4

InChIKey VDRYGTNDKXIPSK-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 1.613

PSA 102.16

MR 96.461

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.32129

PM7_Total_Energy_ev -4310.55924

PM7_Electronic_Energy_ev -33852.75444

PM7_Dipole_Debye 8.03844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -0.91

PM7_COSMO_Area_square_ang 375.68

PM7_COSMO_Volue_cubic_ang 418.12

PM7_Electron_Affinity_ev 0.91

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 7.888

PM7_Global_Hardness_ev 3.944

PM7_Global_Softness_ev 0.2535496957403651

PM7_Chemical_Potential_ev -4.854

PM7_Electronigativity_ev 4.854

PM7_Back_Donation_Energy_ev -0.986

PM7_Electrophilicity_ev 2.9869822515212983

OPENEYE_Name ~{N}-(2-hydroxyethyl)-1-[(6-methoxy-5-methyl-pyrimidin-4-yl)methyl]-6-methyl-pyrrolo[3,2-b]pyridine-3-carboxamide

SMILES c1c(cnc2c1n(cc2C(=O)NCCO)Cc3c(c(ncn3)OC)C)C

Canonical_SMILES OCCNC(=O)c1cn(c2c1ncc(c2)C)Cc1ncnc(c1C)OC

InChI 1/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)/f/h19H

InChI_3D 1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)

AuxInfo 1/1/N:13,14,15,17,18,1,2,3,16,4,6,7,5,10,9,8,12,11,23,19,20,21,22,25,24,26/F:m/rA:47nCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d1s2;;s5;s1d8;d7;s7;s5;s6;s7;;s10;;s17;d2s8;d4s10;s4d11;s3s9s16;s12s17;d12;s18;s11s15;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s23;s25;/rC:.868,1.5137,0;;3.2858,.5022,0;2.9562,4.9168,0;2.6938,-.3126,0;0,1.0058,0;4.2956,3.425,0;1.736,-.0013,0;1.736,1.0058,0;3.3119,3.2189,0;4.6048,4.376,0;3.0028,-1.2637,0;-.8675,1.5033,0;5.4646,2.1227,0;6.2505,3.8359,0;3.0029,2.2678,0;4.2899,-2.4227,0;4.5988,-3.3738,0;.868,-.4979,0;2.6373,3.9638,0;3.9399,5.1229,0;2.6938,1.3168,0;3.9809,-1.4716,0;2.3336,-2.0068,0;4.9078,-4.3248,0;5.5836,4.581,0;.868,2.0137,0;-.4327,-.2506,0;3.7858,.5022,0;2.6238,5.2903,0;-1.1162,1.0695,0;-1.3012,1.752,0;-.6187,1.937,0;5.8367,2.4567,0;5.0925,1.7887,0;5.7986,1.7506,0;5.878,3.5025,0;6.6231,4.1694,0;6.584,3.4634,0;2.5273,2.4224,0;3.4784,2.1133,0;3.8143,-2.5772,0;4.7654,-2.2682,0;5.0744,-3.2193,0;4.1233,-3.5283,0;4.3155,-1.1001,0;5.3969,-4.4288,0;

Duplicates DB16243

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16243.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16243.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16243.sdf

Formula	C₁₈H₂₁N₅O₃
MW	355.4
InChIKey	VDRYGTNDKXIPSK-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	1.613
PSA	102.16
MR	96.461
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.32129
PM7_Total_Energy_ev	-4310.55924
PM7_Electronic_Energy_ev	-33852.75444
PM7_Dipole_Debye	8.03844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-0.91
PM7_COSMO_Area_square_ang	375.68
PM7_COSMO_Volue_cubic_ang	418.12
PM7_Electron_Affinity_ev	0.91
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	7.888
PM7_Global_Hardness_ev	3.944
PM7_Global_Softness_ev	0.2535496957403651
PM7_Chemical_Potential_ev	-4.854
PM7_Electronigativity_ev	4.854
PM7_Back_Donation_Energy_ev	-0.986
PM7_Electrophilicity_ev	2.9869822515212983
OPENEYE_Name	~{N}-(2-hydroxyethyl)-1-[(6-methoxy-5-methyl-pyrimidin-4-yl)methyl]-6-methyl-pyrrolo[3,2-b]pyridine-3-carboxamide
SMILES	c1c(cnc2c1n(cc2C(=O)NCCO)Cc3c(c(ncn3)OC)C)C
Canonical_SMILES	OCCNC(=O)c1cn(c2c1ncc(c2)C)Cc1ncnc(c1C)OC
InChI	1/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)/f/h19H
InChI_3D	1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)
AuxInfo	1/1/N:13,14,15,17,18,1,2,3,16,4,6,7,5,10,9,8,12,11,23,19,20,21,22,25,24,26/F:m/rA:47nCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d1s2;;s5;s1d8;d7;s7;s5;s6;s7;;s10;;s17;d2s8;d4s10;s4d11;s3s9s16;s12s17;d12;s18;s11s15;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s23;s25;/rC:.868,1.5137,0;;3.2858,.5022,0;2.9562,4.9168,0;2.6938,-.3126,0;0,1.0058,0;4.2956,3.425,0;1.736,-.0013,0;1.736,1.0058,0;3.3119,3.2189,0;4.6048,4.376,0;3.0028,-1.2637,0;-.8675,1.5033,0;5.4646,2.1227,0;6.2505,3.8359,0;3.0029,2.2678,0;4.2899,-2.4227,0;4.5988,-3.3738,0;.868,-.4979,0;2.6373,3.9638,0;3.9399,5.1229,0;2.6938,1.3168,0;3.9809,-1.4716,0;2.3336,-2.0068,0;4.9078,-4.3248,0;5.5836,4.581,0;.868,2.0137,0;-.4327,-.2506,0;3.7858,.5022,0;2.6238,5.2903,0;-1.1162,1.0695,0;-1.3012,1.752,0;-.6187,1.937,0;5.8367,2.4567,0;5.0925,1.7887,0;5.7986,1.7506,0;5.878,3.5025,0;6.6231,4.1694,0;6.584,3.4634,0;2.5273,2.4224,0;3.4784,2.1133,0;3.8143,-2.5772,0;4.7654,-2.2682,0;5.0744,-3.2193,0;4.1233,-3.5283,0;4.3155,-1.1001,0;5.3969,-4.4288,0;
Duplicates	DB16243
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16243.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16243.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16243.sdf