CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00805_p0 (912)

Formula C₁₇H₂₂N₄O

MW 298.39

InChIKey LDMWSLGGVTVJPG-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 2.207

PSA 50.28

MR 91.5567

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.7185

PM7_Total_Energy_ev -3423.39192

PM7_Electronic_Energy_ev -24883.70699

PM7_Dipole_Debye 5.41996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 344.32

PM7_COSMO_Volue_cubic_ang 373.04

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 8.181

PM7_Global_Hardness_ev 4.0905

PM7_Global_Softness_ev 0.2444688913335778

PM7_Chemical_Potential_ev -4.7365

PM7_Electronigativity_ev 4.7365

PM7_Back_Donation_Energy_ev -1.022625

PM7_Electrophilicity_ev 2.7422603899278815

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

SMILES c1ccc(cc1)c2cc(c(nn2)NCCN3CCOCC3)C

Canonical_SMILES Cc1cc(nnc1NCCN1CCOCC1)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)/f/h18H

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)

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:44nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.1988,1.9952,0;6.0642,.4915,0;6.07,2.4966,0;6.9354,.9929,0;.8674,-1.4976,0;4.3336,.4964,0;3.4668,-.0024,0;.8674,1.5126,0;1.7348,1.0051,0;5.2003,.9952,0;2.6001,-.5012,0;6.9427,1.998,0;-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;4.7064,1.9081,0;5.0279,2.4652,0;6.3847,.1077,0;5.7415,.1095,0;5.7484,2.8795,0;6.3904,2.8805,0;7.4283,1.0771,0;7.1048,.5225,0;.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;

Duplicates DB00805_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00805_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00805_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00805_p0.sdf

Formula	C₁₇H₂₂N₄O
MW	298.39
InChIKey	LDMWSLGGVTVJPG-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	2.207
PSA	50.28
MR	91.5567
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.7185
PM7_Total_Energy_ev	-3423.39192
PM7_Electronic_Energy_ev	-24883.70699
PM7_Dipole_Debye	5.41996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	344.32
PM7_COSMO_Volue_cubic_ang	373.04
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	8.181
PM7_Global_Hardness_ev	4.0905
PM7_Global_Softness_ev	0.2444688913335778
PM7_Chemical_Potential_ev	-4.7365
PM7_Electronigativity_ev	4.7365
PM7_Back_Donation_Energy_ev	-1.022625
PM7_Electrophilicity_ev	2.7422603899278815
OPENEYE_Name	4-methyl-~{N}-(2-morpholinoethyl)-6-phenyl-pyridazin-3-amine
SMILES	c1ccc(cc1)c2cc(c(nn2)NCCN3CCOCC3)C
Canonical_SMILES	Cc1cc(nnc1NCCN1CCOCC1)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)/f/h18H
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)
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:44nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.1988,1.9952,0;6.0642,.4915,0;6.07,2.4966,0;6.9354,.9929,0;.8674,-1.4976,0;4.3336,.4964,0;3.4668,-.0024,0;.8674,1.5126,0;1.7348,1.0051,0;5.2003,.9952,0;2.6001,-.5012,0;6.9427,1.998,0;-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;4.7064,1.9081,0;5.0279,2.4652,0;6.3847,.1077,0;5.7415,.1095,0;5.7484,2.8795,0;6.3904,2.8805,0;7.4283,1.0771,0;7.1048,.5225,0;.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;
Duplicates	DB00805_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00805_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00805_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00805_p0.sdf