CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08146 (7711)

Formula C₁₇H₁₅N₅

MW 289.34

InChIKey QFWNOFXQNCLFBC-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 3.2964

PSA 67.93

MR 91.3414

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.02007

PM7_Total_Energy_ev -3219.50837

PM7_Electronic_Energy_ev -24054.42341

PM7_Dipole_Debye 3.61139

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.496

PM7_LUMO_Energy_ev -0.878

PM7_COSMO_Area_square_ang 304.27

PM7_COSMO_Volue_cubic_ang 336.85

PM7_Electron_Affinity_ev 0.878

PM7_Ionization_Energy_ev 8.496

PM7_Energy_Gap_ev 7.618

PM7_Global_Hardness_ev 3.809

PM7_Global_Softness_ev 0.26253609871357314

PM7_Chemical_Potential_ev -4.687

PM7_Electronigativity_ev 4.687

PM7_Back_Donation_Energy_ev -0.95225

PM7_Electrophilicity_ev 2.883692438960357

OPENEYE_Name 7-(2,5-dihydropyrrol-1-yl)-6-phenyl-pyrido[2,3-d]pyrimidin-2-amine

SMILES c1ccc(cc1)c2cc3cnc(nc3nc2N4CC=CC4)N

Canonical_SMILES Nc1ncc2c(n1)nc(c(c2)c1ccccc1)N1CC=CC1

InChI 1/C17H15N5/c18-17-19-11-13-10-14(12-6-2-1-3-7-12)16(20-15(13)21-17)22-8-4-5-9-22/h1-7,10-11H,8-9H2,(H2,18,19,20,21)/f/h18H2

InChI_3D 1S/C17H15N5/c18-17-19-11-13-10-14(12-6-2-1-3-7-12)16(20-15(13)21-17)22-8-4-5-9-22/h1-7,10-11H,8-9H2,(H2,18,19,20,21)

AuxInfo 1/1/N:1,2,3,14,15,4,5,16,17,6,7,9,8,10,11,12,13,22,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6s9;s8;d10;;;d14;s14;s15;d7s13;d11s12;s11d13;s12s16s17;s13;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s16;s17;s17;s22;s22;/rC:3.2548,2.8868,0;3.258,1.8868,0;2.3901,3.3891,0;2.3876,1.3839,0;1.5197,2.8862,0;-.8736,1.5102,0;-2.6069,1.5113,0;-1.739,1.0035,0;1.514,1.8811,0;-.0013,1.0057,0;-1.7377,-.0022,0;;-3.4748,-.0022,0;2.599,-2.082,0;3.1012,-1.2155,0;1.6218,-1.8699,0;2.434,-.4684,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,-.5,0;1.5154,-.8752,0;-4.3401,-.5034,0;3.6877,3.1369,0;3.6914,1.6375,0;2.3907,3.8891,0;2.3892,.8839,0;1.0873,3.1374,0;-.8749,2.0102,0;-2.6069,2.0113,0;2.801,-2.5393,0;3.5986,-1.1646,0;1.5684,-2.367,0;1.1218,-1.8698,0;2.1852,-.0348,0;2.8395,-.1759,0;-4.3394,-1.0034,0;-4.7735,-.254,0;

Duplicates DB08146

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08146.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08146.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08146.sdf

Formula	C₁₇H₁₅N₅
MW	289.34
InChIKey	QFWNOFXQNCLFBC-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	3.2964
PSA	67.93
MR	91.3414
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.02007
PM7_Total_Energy_ev	-3219.50837
PM7_Electronic_Energy_ev	-24054.42341
PM7_Dipole_Debye	3.61139
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.496
PM7_LUMO_Energy_ev	-0.878
PM7_COSMO_Area_square_ang	304.27
PM7_COSMO_Volue_cubic_ang	336.85
PM7_Electron_Affinity_ev	0.878
PM7_Ionization_Energy_ev	8.496
PM7_Energy_Gap_ev	7.618
PM7_Global_Hardness_ev	3.809
PM7_Global_Softness_ev	0.26253609871357314
PM7_Chemical_Potential_ev	-4.687
PM7_Electronigativity_ev	4.687
PM7_Back_Donation_Energy_ev	-0.95225
PM7_Electrophilicity_ev	2.883692438960357
OPENEYE_Name	7-(2,5-dihydropyrrol-1-yl)-6-phenyl-pyrido[2,3-d]pyrimidin-2-amine
SMILES	c1ccc(cc1)c2cc3cnc(nc3nc2N4CC=CC4)N
Canonical_SMILES	Nc1ncc2c(n1)nc(c(c2)c1ccccc1)N1CC=CC1
InChI	1/C17H15N5/c18-17-19-11-13-10-14(12-6-2-1-3-7-12)16(20-15(13)21-17)22-8-4-5-9-22/h1-7,10-11H,8-9H2,(H2,18,19,20,21)/f/h18H2
InChI_3D	1S/C17H15N5/c18-17-19-11-13-10-14(12-6-2-1-3-7-12)16(20-15(13)21-17)22-8-4-5-9-22/h1-7,10-11H,8-9H2,(H2,18,19,20,21)
AuxInfo	1/1/N:1,2,3,14,15,4,5,16,17,6,7,9,8,10,11,12,13,22,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6s9;s8;d10;;;d14;s14;s15;d7s13;d11s12;s11d13;s12s16s17;s13;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s16;s17;s17;s22;s22;/rC:3.2548,2.8868,0;3.258,1.8868,0;2.3901,3.3891,0;2.3876,1.3839,0;1.5197,2.8862,0;-.8736,1.5102,0;-2.6069,1.5113,0;-1.739,1.0035,0;1.514,1.8811,0;-.0013,1.0057,0;-1.7377,-.0022,0;;-3.4748,-.0022,0;2.599,-2.082,0;3.1012,-1.2155,0;1.6218,-1.8699,0;2.434,-.4684,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,-.5,0;1.5154,-.8752,0;-4.3401,-.5034,0;3.6877,3.1369,0;3.6914,1.6375,0;2.3907,3.8891,0;2.3892,.8839,0;1.0873,3.1374,0;-.8749,2.0102,0;-2.6069,2.0113,0;2.801,-2.5393,0;3.5986,-1.1646,0;1.5684,-2.367,0;1.1218,-1.8698,0;2.1852,-.0348,0;2.8395,-.1759,0;-4.3394,-1.0034,0;-4.7735,-.254,0;
Duplicates	DB08146
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08146.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08146.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08146.sdf