CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03782_p0 (4066)

Formula C₁₉H₂₇N₅O

MW 341.46

InChIKey YQPLKJCBEOVDBS-SHPWCVODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 4.5419

PSA 105.53

MR 98.7972

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.48972

PM7_Total_Energy_ev -3925.59354

PM7_Electronic_Energy_ev -32693.14333

PM7_Dipole_Debye 7.20953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev 0.28

PM7_COSMO_Area_square_ang 362.5

PM7_COSMO_Volue_cubic_ang 422.33

PM7_Electron_Affinity_ev -0.28

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 9.112

PM7_Global_Hardness_ev 4.556

PM7_Global_Softness_ev 0.21949078138718173

PM7_Chemical_Potential_ev -4.276

PM7_Electronigativity_ev 4.276

PM7_Back_Donation_Energy_ev -1.139

PM7_Electrophilicity_ev 2.0066040386303774

OPENEYE_Name 1-(1-adamantyl)-3-[(4-guanidinophenyl)methyl]urea

SMILES c1cc(ccc1CNC(=O)NC23CC4CC(C2)CC(C4)C3)N=C(N)N

Canonical_SMILES O=C(N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NCc1ccc(cc1)N=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)/f/h22,24H,20-21H2

InChI_3D 1S/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)/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:52nCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates DB03782_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03782_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03782_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03782_p0.sdf

Formula	C₁₉H₂₇N₅O
MW	341.46
InChIKey	YQPLKJCBEOVDBS-SHPWCVODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	4.5419
PSA	105.53
MR	98.7972
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.48972
PM7_Total_Energy_ev	-3925.59354
PM7_Electronic_Energy_ev	-32693.14333
PM7_Dipole_Debye	7.20953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	0.28
PM7_COSMO_Area_square_ang	362.5
PM7_COSMO_Volue_cubic_ang	422.33
PM7_Electron_Affinity_ev	-0.28
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	9.112
PM7_Global_Hardness_ev	4.556
PM7_Global_Softness_ev	0.21949078138718173
PM7_Chemical_Potential_ev	-4.276
PM7_Electronigativity_ev	4.276
PM7_Back_Donation_Energy_ev	-1.139
PM7_Electrophilicity_ev	2.0066040386303774
OPENEYE_Name	1-(1-adamantyl)-3-[(4-guanidinophenyl)methyl]urea
SMILES	c1cc(ccc1CNC(=O)NC23CC4CC(C2)CC(C4)C3)N=C(N)N
Canonical_SMILES	O=C(N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NCc1ccc(cc1)N=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)/f/h22,24H,20-21H2
InChI_3D	1S/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)/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:52nCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	DB03782_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03782_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03782_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03782_p0.sdf