CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03782_p7 (4067)

Formula C₁₉H₂₈N₅O

MW 342.46

InChIKey YQPLKJCBEOVDBS-IUZWJMBDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 4.7561

PSA 117.02

MR 99.7599

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.43001

PM7_Total_Energy_ev -3933.11035

PM7_Electronic_Energy_ev -33254.99398

PM7_Dipole_Debye 23.52201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.268

PM7_LUMO_Energy_ev -4.397

PM7_COSMO_Area_square_ang 365.23

PM7_COSMO_Volue_cubic_ang 422.29

PM7_Electron_Affinity_ev 4.397

PM7_Ionization_Energy_ev 11.268

PM7_Energy_Gap_ev 6.871

PM7_Global_Hardness_ev 3.4355

PM7_Global_Softness_ev 0.2910784456411003

PM7_Chemical_Potential_ev -7.8325

PM7_Electronigativity_ev 7.8325

PM7_Back_Donation_Energy_ev -0.858875

PM7_Electrophilicity_ev 8.928548428176393

OPENEYE_Name [4-[(1-adamantylcarbamoylamino)methyl]phenyl]-(diaminomethylene)ammonium

SMILES c1cc(ccc1CNC(=O)NC23CC4CC(C2)CC(C4)C3)[NH+]=C(N)N

Canonical_SMILES O=C(N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NCc1ccc(cc1)[NH]=C(N)N

InChI 1/C19H27N5O/c20-17(21)23-16-3-1-12(2-4-16)11-22-18(25)24-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H4,20,21,23)(H2,22,24,25)/p+1/fC19H28N5O/h22-24H,20-21H2/q+1

InChI_3D 1S/C19H28N5O/c20-17(21)23-16-3-1-12(2-4-16)11-22-18(25)24-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15,23H,5-11,20-21H2,(H2,22,24,25)/t13-,14+,15-,19-

AuxInfo 1/1/N:1,2,3,4,9,10,11,12,13,14,19,5,15,16,17,6,7,8,18,21,22,24,20,23,25/E:(1,2)(3,4)(5,6,7)(8,9,10)(13,14,15)(20,21)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCN+NNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s9s10s12;s9s11s13;s10s11s14;s12s13s14;s5;s6d7;s7;s7;s8s18;s8s19;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s21;s21;s22;s22;s23;s24;s20;/rC:4.5059,6.7238,0;5.334,5.1992,0;5.3892,7.2036,0;6.2174,5.679,0;4.4828,5.7241,0;6.2494,6.6836,0;7.8132,8.5186,0;2.6993,3.7698,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;3.6041,5.2467,0;7.7872,7.5189,0;6.9605,9.0409,0;8.6919,8.9959,0;1.8206,3.2925,0;2.7253,4.7694,0;3.5521,3.2474,0;4.0792,6.9844,0;5.3203,4.6994,0;5.4007,7.7035,0;6.6429,5.4166,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;3.8427,4.8074,0;3.3654,5.6861,0;6.5211,8.8023,0;6.9735,9.5408,0;8.7049,9.4957,0;9.1183,8.7347,0;1.3942,3.5536,0;2.299,5.0306,0;8.2136,7.2578,0;

Duplicates DB03782_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03782_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03782_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03782_p7.sdf

Formula	C₁₉H₂₈N₅O
MW	342.46
InChIKey	YQPLKJCBEOVDBS-IUZWJMBDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	4.7561
PSA	117.02
MR	99.7599
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.43001
PM7_Total_Energy_ev	-3933.11035
PM7_Electronic_Energy_ev	-33254.99398
PM7_Dipole_Debye	23.52201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.268
PM7_LUMO_Energy_ev	-4.397
PM7_COSMO_Area_square_ang	365.23
PM7_COSMO_Volue_cubic_ang	422.29
PM7_Electron_Affinity_ev	4.397
PM7_Ionization_Energy_ev	11.268
PM7_Energy_Gap_ev	6.871
PM7_Global_Hardness_ev	3.4355
PM7_Global_Softness_ev	0.2910784456411003
PM7_Chemical_Potential_ev	-7.8325
PM7_Electronigativity_ev	7.8325
PM7_Back_Donation_Energy_ev	-0.858875
PM7_Electrophilicity_ev	8.928548428176393
OPENEYE_Name	[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-(diaminomethylene)ammonium
SMILES	c1cc(ccc1CNC(=O)NC23CC4CC(C2)CC(C4)C3)[NH+]=C(N)N
Canonical_SMILES	O=C(N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NCc1ccc(cc1)[NH]=C(N)N
InChI	1/C19H27N5O/c20-17(21)23-16-3-1-12(2-4-16)11-22-18(25)24-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H4,20,21,23)(H2,22,24,25)/p+1/fC19H28N5O/h22-24H,20-21H2/q+1
InChI_3D	1S/C19H28N5O/c20-17(21)23-16-3-1-12(2-4-16)11-22-18(25)24-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15,23H,5-11,20-21H2,(H2,22,24,25)/t13-,14+,15-,19-
AuxInfo	1/1/N:1,2,3,4,9,10,11,12,13,14,19,5,15,16,17,6,7,8,18,21,22,24,20,23,25/E:(1,2)(3,4)(5,6,7)(8,9,10)(13,14,15)(20,21)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCN+NNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s9s10s12;s9s11s13;s10s11s14;s12s13s14;s5;s6d7;s7;s7;s8s18;s8s19;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s21;s21;s22;s22;s23;s24;s20;/rC:4.5059,6.7238,0;5.334,5.1992,0;5.3892,7.2036,0;6.2174,5.679,0;4.4828,5.7241,0;6.2494,6.6836,0;7.8132,8.5186,0;2.6993,3.7698,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;3.6041,5.2467,0;7.7872,7.5189,0;6.9605,9.0409,0;8.6919,8.9959,0;1.8206,3.2925,0;2.7253,4.7694,0;3.5521,3.2474,0;4.0792,6.9844,0;5.3203,4.6994,0;5.4007,7.7035,0;6.6429,5.4166,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;3.8427,4.8074,0;3.3654,5.6861,0;6.5211,8.8023,0;6.9735,9.5408,0;8.7049,9.4957,0;9.1183,8.7347,0;1.3942,3.5536,0;2.299,5.0306,0;8.2136,7.2578,0;
Duplicates	DB03782_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03782_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03782_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03782_p7.sdf