CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05585 (5508)

Formula C₁₇H₁₇N₃O

MW 279.34

InChIKey SNHCRNMVYDHVDT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.7147

PSA 38.25

MR 85.441

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.64046

PM7_Total_Energy_ev -3170.18326

PM7_Electronic_Energy_ev -23251.38138

PM7_Dipole_Debye 2.83384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.331

PM7_LUMO_Energy_ev -0.917

PM7_COSMO_Area_square_ang 307.15

PM7_COSMO_Volue_cubic_ang 337.53

PM7_Electron_Affinity_ev 0.917

PM7_Ionization_Energy_ev 8.331

PM7_Energy_Gap_ev 7.414

PM7_Global_Hardness_ev 3.707

PM7_Global_Softness_ev 0.2697599136768276

PM7_Chemical_Potential_ev -4.624

PM7_Electronigativity_ev 4.624

PM7_Back_Donation_Energy_ev -0.92675

PM7_Electrophilicity_ev 2.883919072025897

OPENEYE_Name ~{N}-(4-methoxyphenyl)-~{N},2-dimethyl-quinazolin-4-amine

SMILES c1ccc2c(c1)c(nc(n2)C)N(c3ccc(cc3)OC)C

Canonical_SMILES COc1ccc(cc1)N(c1nc(C)nc2c1cccc2)C

InChI 1/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3

InChI_3D 1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3

AuxInfo 1/0/N:15,16,17,1,2,3,4,5,6,7,8,14,11,12,9,10,13,18,19,20,21/E:(8,9)(10,11)/rA:38nCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;;s14;;;s10d14;d13s14;s11s13s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;3.4667,-3.749,0;4.3343,-2.2465,0;4.3372,-4.2517,0;5.2048,-2.7492,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-2.749,0;5.2106,-3.7543,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3394,1.5082,0;1.7376,-2.7488,0;6.0765,-5.2544,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;6.0766,-4.2544,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.0333,-3.9983,0;4.3336,-1.7465,0;4.3357,-4.7517,0;5.6371,-2.4979,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;1.4876,-2.3158,0;1.9876,-3.1819,0;1.3046,-2.9988,0;6.5765,-5.2544,0;5.5765,-5.2543,0;6.0765,-5.7544,0;

Duplicates DB05585

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05585.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05585.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05585.sdf

Formula	C₁₇H₁₇N₃O
MW	279.34
InChIKey	SNHCRNMVYDHVDT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.7147
PSA	38.25
MR	85.441
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.64046
PM7_Total_Energy_ev	-3170.18326
PM7_Electronic_Energy_ev	-23251.38138
PM7_Dipole_Debye	2.83384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.331
PM7_LUMO_Energy_ev	-0.917
PM7_COSMO_Area_square_ang	307.15
PM7_COSMO_Volue_cubic_ang	337.53
PM7_Electron_Affinity_ev	0.917
PM7_Ionization_Energy_ev	8.331
PM7_Energy_Gap_ev	7.414
PM7_Global_Hardness_ev	3.707
PM7_Global_Softness_ev	0.2697599136768276
PM7_Chemical_Potential_ev	-4.624
PM7_Electronigativity_ev	4.624
PM7_Back_Donation_Energy_ev	-0.92675
PM7_Electrophilicity_ev	2.883919072025897
OPENEYE_Name	~{N}-(4-methoxyphenyl)-~{N},2-dimethyl-quinazolin-4-amine
SMILES	c1ccc2c(c1)c(nc(n2)C)N(c3ccc(cc3)OC)C
Canonical_SMILES	COc1ccc(cc1)N(c1nc(C)nc2c1cccc2)C
InChI	1/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3
InChI_3D	1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3
AuxInfo	1/0/N:15,16,17,1,2,3,4,5,6,7,8,14,11,12,9,10,13,18,19,20,21/E:(8,9)(10,11)/rA:38nCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;;s14;;;s10d14;d13s14;s11s13s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;3.4667,-3.749,0;4.3343,-2.2465,0;4.3372,-4.2517,0;5.2048,-2.7492,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-2.749,0;5.2106,-3.7543,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3394,1.5082,0;1.7376,-2.7488,0;6.0765,-5.2544,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;6.0766,-4.2544,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.0333,-3.9983,0;4.3336,-1.7465,0;4.3357,-4.7517,0;5.6371,-2.4979,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;1.4876,-2.3158,0;1.9876,-3.1819,0;1.3046,-2.9988,0;6.5765,-5.2544,0;5.5765,-5.2543,0;6.0765,-5.7544,0;
Duplicates	DB05585
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05585.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05585.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05585.sdf