CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12230 (9979)

Formula C₁₉H₂₇N₅O₃

MW 373.45

InChIKey RHLJLALHBZGAFM-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 2.6521

PSA 93.81

MR 112.614

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.33177

PM7_Total_Energy_ev -4514.46985

PM7_Electronic_Energy_ev -39733.23361

PM7_Dipole_Debye 3.31485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.251

PM7_LUMO_Energy_ev -0.822

PM7_COSMO_Area_square_ang 370.12

PM7_COSMO_Volue_cubic_ang 457.49

PM7_Electron_Affinity_ev 0.822

PM7_Ionization_Energy_ev 8.251

PM7_Energy_Gap_ev 7.429

PM7_Global_Hardness_ev 3.7145

PM7_Global_Softness_ev 0.26921523758244714

PM7_Chemical_Potential_ev -4.5365

PM7_Electronigativity_ev 4.5365

PM7_Back_Donation_Energy_ev -0.928625

PM7_Electrophilicity_ev 2.7702022142953293

OPENEYE_Name 1-[(4~{S})-4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one

SMILES c1c2c(cc(c1OC)OC)nc(nc2N)N3CCCN(CC3)C(=O)CCC

Canonical_SMILES CCCC(=O)N1CCCN(CC1)c1nc(N)c2c(n1)cc(c(c2)OC)OC

InChI 1/C19H27N5O3/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19/h11-12H,4-10H2,1-3H3,(H2,20,21,22)/f/h20H2

InChI_3D 1S/C19H27N5O3/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19/h11-12H,4-10H2,1-3H3,(H2,20,21,22)

AuxInfo 1/1/N:15,16,17,19,10,18,12,11,14,13,1,2,3,4,5,6,9,7,8,24,20,21,23,22,25,26,27/F:m/rA:54nCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;;s10;s10;;s13;;;;s9;s15s18;s4d8;d7s8;s8s11s13;s9s12s14;s7;d9;s5s16;s6s17;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s24;s24;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;7.4925,2.2565,0;5.002,3.192,0;4.2656,2.5054,0;5.9948,3.0487,0;5.1722,.9423,0;6.133,1.2413,0;9.1878,-.2186,0;-.8638,-1.5013,0;-.8704,2.5031,0;8.0576,1.4314,0;8.6227,.6064,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;6.4955,2.1796,0;2.6037,-1.4989,0;7.9244,3.1584,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9977,0;.8679,2.0135,0;4.5879,3.4722,0;5.1824,3.6584,0;3.7878,2.358,0;4.015,2.9381,0;5.9556,3.5472,0;6.4724,3.1968,0;5.4231,.5098,0;4.8063,.6015,0;6.6278,1.169,0;6.1721,.7428,0;9.6004,.064,0;8.7753,-.5011,0;9.4704,-.6311,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;8.4701,1.714,0;7.6451,1.1489,0;8.2102,.3239,0;9.0352,.889,0;3.0367,-1.7489,0;2.1707,-1.7489,0;

Duplicates DB12230

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12230.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12230.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12230.sdf

Formula	C₁₉H₂₇N₅O₃
MW	373.45
InChIKey	RHLJLALHBZGAFM-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	2.6521
PSA	93.81
MR	112.614
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.33177
PM7_Total_Energy_ev	-4514.46985
PM7_Electronic_Energy_ev	-39733.23361
PM7_Dipole_Debye	3.31485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.251
PM7_LUMO_Energy_ev	-0.822
PM7_COSMO_Area_square_ang	370.12
PM7_COSMO_Volue_cubic_ang	457.49
PM7_Electron_Affinity_ev	0.822
PM7_Ionization_Energy_ev	8.251
PM7_Energy_Gap_ev	7.429
PM7_Global_Hardness_ev	3.7145
PM7_Global_Softness_ev	0.26921523758244714
PM7_Chemical_Potential_ev	-4.5365
PM7_Electronigativity_ev	4.5365
PM7_Back_Donation_Energy_ev	-0.928625
PM7_Electrophilicity_ev	2.7702022142953293
OPENEYE_Name	1-[(4~{S})-4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one
SMILES	c1c2c(cc(c1OC)OC)nc(nc2N)N3CCCN(CC3)C(=O)CCC
Canonical_SMILES	CCCC(=O)N1CCCN(CC1)c1nc(N)c2c(n1)cc(c(c2)OC)OC
InChI	1/C19H27N5O3/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19/h11-12H,4-10H2,1-3H3,(H2,20,21,22)/f/h20H2
InChI_3D	1S/C19H27N5O3/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19/h11-12H,4-10H2,1-3H3,(H2,20,21,22)
AuxInfo	1/1/N:15,16,17,19,10,18,12,11,14,13,1,2,3,4,5,6,9,7,8,24,20,21,23,22,25,26,27/F:m/rA:54nCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;;s10;s10;;s13;;;;s9;s15s18;s4d8;d7s8;s8s11s13;s9s12s14;s7;d9;s5s16;s6s17;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s24;s24;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;7.4925,2.2565,0;5.002,3.192,0;4.2656,2.5054,0;5.9948,3.0487,0;5.1722,.9423,0;6.133,1.2413,0;9.1878,-.2186,0;-.8638,-1.5013,0;-.8704,2.5031,0;8.0576,1.4314,0;8.6227,.6064,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;6.4955,2.1796,0;2.6037,-1.4989,0;7.9244,3.1584,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9977,0;.8679,2.0135,0;4.5879,3.4722,0;5.1824,3.6584,0;3.7878,2.358,0;4.015,2.9381,0;5.9556,3.5472,0;6.4724,3.1968,0;5.4231,.5098,0;4.8063,.6015,0;6.6278,1.169,0;6.1721,.7428,0;9.6004,.064,0;8.7753,-.5011,0;9.4704,-.6311,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;8.4701,1.714,0;7.6451,1.1489,0;8.2102,.3239,0;9.0352,.889,0;3.0367,-1.7489,0;2.1707,-1.7489,0;
Duplicates	DB12230
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12230.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12230.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12230.sdf