CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00346_s0 (330)

Formula C₁₉H₂₇N₅O₄

MW 389.45

InChIKey WNMJYKCGWZFFKR-YVLNATIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 2.3228

PSA 111.83

MR 106.755

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.69684

PM7_Total_Energy_ev -4809.44381

PM7_Electronic_Energy_ev -41261.49829

PM7_Dipole_Debye 5.12777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.239

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 390.09

PM7_COSMO_Volue_cubic_ang 471.34

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 8.239

PM7_Energy_Gap_ev 7.447

PM7_Global_Hardness_ev 3.7235

PM7_Global_Softness_ev 0.26856452262656105

PM7_Chemical_Potential_ev -4.5155

PM7_Electronigativity_ev 4.5155

PM7_Back_Donation_Energy_ev -0.930875

PM7_Electrophilicity_ev 2.7379804283604137

OPENEYE_Name (2~{R})-~{N}-[3-[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]propyl]tetrahydrofuran-2-carboxamide

SMILES c1c2c(cc(c1OC)OC)nc(nc2N)N(C)CCCNC(=O)C3CCCO3

Canonical_SMILES COc1cc2nc(nc(c2cc1OC)N)N(CCCNC(=O)[C@H]1CCCO1)C

InChI 1/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)/f/h21H,20H2

InChI_3D 1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)/t14-/m1/s1

AuxInfo 1/1/N:14,15,16,10,17,11,18,19,12,1,2,3,4,13,5,6,7,9,8,22,23,20,21,24,25,27,28,26/F:m/rA:55cCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;;s10;s10;s9s11;;;;;s17;s17;s4d8;d7s8;s7;s9s18;s8s14s19;d9;s12s13;s5s15;s6s16;s1;s2;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;s23;/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;8.67,.0095,0;10.4898,-1.8022,0;10.4884,-.8007,0;9.5384,-2.11,0;9.5361,-.4902,0;4.3391,2.5082,0;-.8638,-1.5013,0;-1.732,1.0005,0;6.0717,.5087,0;6.9379,.009,0;5.2056,1.0084,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;7.8041,-.4907,0;4.3394,1.5082,0;8.6697,1.0095,0;8.9465,-1.3035,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9977,0;.8679,2.0135,0;10.987,-1.7497,0;10.5935,-2.2913,0;10.5924,-.3116,0;10.9857,-.8527,0;9.7421,-2.5666,0;9.1061,-2.3612,0;9.7397,-.0335,0;3.8391,2.508,0;4.8391,2.5083,0;4.3389,3.0082,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;5.8219,.0756,0;6.3216,.9418,0;7.1878,.4421,0;6.6881,-.4241,0;4.9557,.5754,0;5.4554,1.4415,0;3.0367,-1.7489,0;2.1707,-1.7489,0;7.8043,-.9907,0;

Duplicates DB00346_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00346_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00346_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00346_s0.sdf

Formula	C₁₉H₂₇N₅O₄
MW	389.45
InChIKey	WNMJYKCGWZFFKR-YVLNATIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	2.3228
PSA	111.83
MR	106.755
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.69684
PM7_Total_Energy_ev	-4809.44381
PM7_Electronic_Energy_ev	-41261.49829
PM7_Dipole_Debye	5.12777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.239
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	390.09
PM7_COSMO_Volue_cubic_ang	471.34
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	8.239
PM7_Energy_Gap_ev	7.447
PM7_Global_Hardness_ev	3.7235
PM7_Global_Softness_ev	0.26856452262656105
PM7_Chemical_Potential_ev	-4.5155
PM7_Electronigativity_ev	4.5155
PM7_Back_Donation_Energy_ev	-0.930875
PM7_Electrophilicity_ev	2.7379804283604137
OPENEYE_Name	(2~{R})-~{N}-[3-[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]propyl]tetrahydrofuran-2-carboxamide
SMILES	c1c2c(cc(c1OC)OC)nc(nc2N)N(C)CCCNC(=O)C3CCCO3
Canonical_SMILES	COc1cc2nc(nc(c2cc1OC)N)N(CCCNC(=O)[C@H]1CCCO1)C
InChI	1/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)/f/h21H,20H2
InChI_3D	1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)/t14-/m1/s1
AuxInfo	1/1/N:14,15,16,10,17,11,18,19,12,1,2,3,4,13,5,6,7,9,8,22,23,20,21,24,25,27,28,26/F:m/rA:55cCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;;s10;s10;s9s11;;;;;s17;s17;s4d8;d7s8;s7;s9s18;s8s14s19;d9;s12s13;s5s15;s6s16;s1;s2;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;s23;/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;8.67,.0095,0;10.4898,-1.8022,0;10.4884,-.8007,0;9.5384,-2.11,0;9.5361,-.4902,0;4.3391,2.5082,0;-.8638,-1.5013,0;-1.732,1.0005,0;6.0717,.5087,0;6.9379,.009,0;5.2056,1.0084,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;7.8041,-.4907,0;4.3394,1.5082,0;8.6697,1.0095,0;8.9465,-1.3035,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9977,0;.8679,2.0135,0;10.987,-1.7497,0;10.5935,-2.2913,0;10.5924,-.3116,0;10.9857,-.8527,0;9.7421,-2.5666,0;9.1061,-2.3612,0;9.7397,-.0335,0;3.8391,2.508,0;4.8391,2.5083,0;4.3389,3.0082,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;5.8219,.0756,0;6.3216,.9418,0;7.1878,.4421,0;6.6881,-.4241,0;4.9557,.5754,0;5.4554,1.4415,0;3.0367,-1.7489,0;2.1707,-1.7489,0;7.8043,-.9907,0;
Duplicates	DB00346_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00346_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00346_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00346_s0.sdf