CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03351 (3636)

Formula C₁₈H₁₇N₇

MW 331.38

InChIKey KMSATRJZEXNGDP-AWIDAIFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 3.8933

PSA 115.63

MR 100.201

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.10086

PM7_Total_Energy_ev -3742.45846

PM7_Electronic_Energy_ev -28854.09366

PM7_Dipole_Debye 6.40421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.122

PM7_LUMO_Energy_ev -1.238

PM7_COSMO_Area_square_ang 341.04

PM7_COSMO_Volue_cubic_ang 377.11

PM7_Electron_Affinity_ev 1.238

PM7_Ionization_Energy_ev 8.122

PM7_Energy_Gap_ev 6.884

PM7_Global_Hardness_ev 3.442

PM7_Global_Softness_ev 0.2905287623474724

PM7_Chemical_Potential_ev -4.68

PM7_Electronigativity_ev 4.68

PM7_Back_Donation_Energy_ev -0.8605

PM7_Electrophilicity_ev 3.1816385822196396

OPENEYE_Name 5-methyl-6-[(5-quinolylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine

SMILES c1cc2c(cccn2)c(c1)NCc3cnc4c(c3C)c(nc(n4)N)N

Canonical_SMILES Nc1nc(N)c2c(n1)ncc(c2C)CNc1cccc2c1cccn2

InChI 1/C18H17N7/c1-10-11(9-23-17-15(10)16(19)24-18(20)25-17)8-22-14-6-2-5-13-12(14)4-3-7-21-13/h2-7,9,22H,8H2,1H3,(H4,19,20,23,24,25)/f/h19-20H2

InChI_3D 1S/C18H17N7/c1-10-11(9-23-17-15(10)16(19)24-18(20)25-17)8-22-14-6-2-5-13-12(14)4-3-7-21-13/h2-7,9,22H,8H2,1H3,(H4,19,20,23,24,25)

AuxInfo 1/1/N:17,1,2,3,4,5,6,18,7,11,10,8,12,13,9,15,14,16,23,24,19,25,20,22,21/F:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3;;d7;d9s10;s4d8;d5s8;s9;s9;;s11;s10;d6s12;s7d14;s14d16;d15s16;s15;s16;s13s18;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s23;s23;s24;s24;s25;/rC:0,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;;3.4848,1.0014,0;-1.7302,-1.9983,0;1.7371,0,0;-1.728,-4.0061,0;-.8592,-2.5012,0;-.8571,-3.5088,0;1.7414,1.0089,0;.8707,-.4993,0;-2.5989,-3.5033,0;-1.7208,-5.0116,0;-3.4655,-5.0088,0;.0083,-4.01,0;.0063,-2.0002,0;2.6125,1.5125,0;-2.599,-2.5033,0;-3.464,-4.0083,0;-2.5938,-5.5105,0;-.2041,-5.8846,0;-4.3315,-5.5088,0;.8718,-1.4993,0;-.4338,1.2576,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4326,-.2506,0;3.9191,1.2491,0;-1.7309,-1.4983,0;-.2423,-4.4427,0;.2588,-3.5773,0;.4409,-4.2606,0;.2567,-2.433,0;-.2442,-1.5675,0;-.2034,-6.3846,0;.2286,-5.634,0;-4.7645,-5.2587,0;-4.3316,-6.0088,0;1.305,-1.7488,0;

Duplicates DB03351

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03351.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03351.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03351.sdf

Formula	C₁₈H₁₇N₇
MW	331.38
InChIKey	KMSATRJZEXNGDP-AWIDAIFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	3.8933
PSA	115.63
MR	100.201
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.10086
PM7_Total_Energy_ev	-3742.45846
PM7_Electronic_Energy_ev	-28854.09366
PM7_Dipole_Debye	6.40421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.122
PM7_LUMO_Energy_ev	-1.238
PM7_COSMO_Area_square_ang	341.04
PM7_COSMO_Volue_cubic_ang	377.11
PM7_Electron_Affinity_ev	1.238
PM7_Ionization_Energy_ev	8.122
PM7_Energy_Gap_ev	6.884
PM7_Global_Hardness_ev	3.442
PM7_Global_Softness_ev	0.2905287623474724
PM7_Chemical_Potential_ev	-4.68
PM7_Electronigativity_ev	4.68
PM7_Back_Donation_Energy_ev	-0.8605
PM7_Electrophilicity_ev	3.1816385822196396
OPENEYE_Name	5-methyl-6-[(5-quinolylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
SMILES	c1cc2c(cccn2)c(c1)NCc3cnc4c(c3C)c(nc(n4)N)N
Canonical_SMILES	Nc1nc(N)c2c(n1)ncc(c2C)CNc1cccc2c1cccn2
InChI	1/C18H17N7/c1-10-11(9-23-17-15(10)16(19)24-18(20)25-17)8-22-14-6-2-5-13-12(14)4-3-7-21-13/h2-7,9,22H,8H2,1H3,(H4,19,20,23,24,25)/f/h19-20H2
InChI_3D	1S/C18H17N7/c1-10-11(9-23-17-15(10)16(19)24-18(20)25-17)8-22-14-6-2-5-13-12(14)4-3-7-21-13/h2-7,9,22H,8H2,1H3,(H4,19,20,23,24,25)
AuxInfo	1/1/N:17,1,2,3,4,5,6,18,7,11,10,8,12,13,9,15,14,16,23,24,19,25,20,22,21/F:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3;;d7;d9s10;s4d8;d5s8;s9;s9;;s11;s10;d6s12;s7d14;s14d16;d15s16;s15;s16;s13s18;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s23;s23;s24;s24;s25;/rC:0,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;;3.4848,1.0014,0;-1.7302,-1.9983,0;1.7371,0,0;-1.728,-4.0061,0;-.8592,-2.5012,0;-.8571,-3.5088,0;1.7414,1.0089,0;.8707,-.4993,0;-2.5989,-3.5033,0;-1.7208,-5.0116,0;-3.4655,-5.0088,0;.0083,-4.01,0;.0063,-2.0002,0;2.6125,1.5125,0;-2.599,-2.5033,0;-3.464,-4.0083,0;-2.5938,-5.5105,0;-.2041,-5.8846,0;-4.3315,-5.5088,0;.8718,-1.4993,0;-.4338,1.2576,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4326,-.2506,0;3.9191,1.2491,0;-1.7309,-1.4983,0;-.2423,-4.4427,0;.2588,-3.5773,0;.4409,-4.2606,0;.2567,-2.433,0;-.2442,-1.5675,0;-.2034,-6.3846,0;.2286,-5.634,0;-4.7645,-5.2587,0;-4.3316,-6.0088,0;1.305,-1.7488,0;
Duplicates	DB03351
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03351.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03351.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03351.sdf