CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00805_p7 (913)

Formula C₁₇H₂₃N₄O

MW 299.4

InChIKey LDMWSLGGVTVJPG-HAIIQGSINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 2.4212

PSA 51.48

MR 92.5194

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.40035

PM7_Total_Energy_ev -3430.43847

PM7_Electronic_Energy_ev -25297.60448

PM7_Dipole_Debye 17.99445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.175

PM7_LUMO_Energy_ev -4.216

PM7_COSMO_Area_square_ang 346.83

PM7_COSMO_Volue_cubic_ang 377.92

PM7_Electron_Affinity_ev 4.216

PM7_Ionization_Energy_ev 11.175

PM7_Energy_Gap_ev 6.959

PM7_Global_Hardness_ev 3.4795

PM7_Global_Softness_ev 0.28739761459979885

PM7_Chemical_Potential_ev -7.6955

PM7_Electronigativity_ev 7.6955

PM7_Back_Donation_Energy_ev -0.869875

PM7_Electrophilicity_ev 8.509946867366

OPENEYE_Name 4-methyl-~{N}-(2-morpholin-4-ium-4-ylethyl)-6-phenyl-pyridazin-3-amine

SMILES c1ccc(cc1)c2cc(c(nn2)NCC[NH+]3CCOCC3)C

Canonical_SMILES Cc1cc(nnc1NCC[NH+]1CCOCC1)c1ccccc1

InChI 1/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)/p+1/fC17H23N4O/h18,21H/q+1

InChI_3D 1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)/p+1

AuxInfo 1/1/N:15,1,2,3,4,5,17,16,11,12,13,14,6,8,7,9,10,21,18,19,20,22/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6s7;s8;;;s11;s12;s8;;s16;d9;d10s18;s11s12s16;s10s17;s13s14;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s21;s20;/rC:-2.6114,2.5028,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;;-.8675,1.5026,0;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;6.4912,2.137,0;6.1892,.4285,0;7.4811,1.962,0;7.1791,.2535,0;.8674,-1.4976,0;4.3336,.4964,0;3.4668,-.0024,0;.8674,1.5126,0;1.7348,1.0051,0;5.8503,1.3693,0;2.6001,-.5012,0;7.83,1.0194,0;-3.0452,2.7515,0;-1.7505,3.5078,0;-3.0441,1.2521,0;-.4448,2.7602,0;-1.7395,.5026,0;-.4327,-.2506,0;6.0578,2.3863,0;6.662,2.6069,0;6.1885,-.0715,0;5.6966,.3428,0;7.4803,2.462,0;7.9732,2.0506,0;7.611,.0016,0;7.007,-.2159,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,-1.9976,0;4.0842,.9298,0;4.583,.063,0;3.7162,-.4358,0;3.2174,.431,0;2.5994,-1.0012,0;5.5287,1.7522,0;

Duplicates DB00805_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00805_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00805_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00805_p7.sdf

Formula	C₁₇H₂₃N₄O
MW	299.4
InChIKey	LDMWSLGGVTVJPG-HAIIQGSINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	2.4212
PSA	51.48
MR	92.5194
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.40035
PM7_Total_Energy_ev	-3430.43847
PM7_Electronic_Energy_ev	-25297.60448
PM7_Dipole_Debye	17.99445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.175
PM7_LUMO_Energy_ev	-4.216
PM7_COSMO_Area_square_ang	346.83
PM7_COSMO_Volue_cubic_ang	377.92
PM7_Electron_Affinity_ev	4.216
PM7_Ionization_Energy_ev	11.175
PM7_Energy_Gap_ev	6.959
PM7_Global_Hardness_ev	3.4795
PM7_Global_Softness_ev	0.28739761459979885
PM7_Chemical_Potential_ev	-7.6955
PM7_Electronigativity_ev	7.6955
PM7_Back_Donation_Energy_ev	-0.869875
PM7_Electrophilicity_ev	8.509946867366
OPENEYE_Name	4-methyl-~{N}-(2-morpholin-4-ium-4-ylethyl)-6-phenyl-pyridazin-3-amine
SMILES	c1ccc(cc1)c2cc(c(nn2)NCC[NH+]3CCOCC3)C
Canonical_SMILES	Cc1cc(nnc1NCC[NH+]1CCOCC1)c1ccccc1
InChI	1/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)/p+1/fC17H23N4O/h18,21H/q+1
InChI_3D	1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)/p+1
AuxInfo	1/1/N:15,1,2,3,4,5,17,16,11,12,13,14,6,8,7,9,10,21,18,19,20,22/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6s7;s8;;;s11;s12;s8;;s16;d9;d10s18;s11s12s16;s10s17;s13s14;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s21;s20;/rC:-2.6114,2.5028,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;;-.8675,1.5026,0;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;6.4912,2.137,0;6.1892,.4285,0;7.4811,1.962,0;7.1791,.2535,0;.8674,-1.4976,0;4.3336,.4964,0;3.4668,-.0024,0;.8674,1.5126,0;1.7348,1.0051,0;5.8503,1.3693,0;2.6001,-.5012,0;7.83,1.0194,0;-3.0452,2.7515,0;-1.7505,3.5078,0;-3.0441,1.2521,0;-.4448,2.7602,0;-1.7395,.5026,0;-.4327,-.2506,0;6.0578,2.3863,0;6.662,2.6069,0;6.1885,-.0715,0;5.6966,.3428,0;7.4803,2.462,0;7.9732,2.0506,0;7.611,.0016,0;7.007,-.2159,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,-1.9976,0;4.0842,.9298,0;4.583,.063,0;3.7162,-.4358,0;3.2174,.431,0;2.5994,-1.0012,0;5.5287,1.7522,0;
Duplicates	DB00805_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00805_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00805_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00805_p7.sdf