CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08067_t0 (7606)

Formula C₁₉H₂₄N₇O₂

MW 382.44

InChIKey LOLPPWBBNUVNQZ-MLKBQUEHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 2.6851

PSA 112.16

MR 109.617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 195.60663

PM7_Total_Energy_ev -4542.88821

PM7_Electronic_Energy_ev -36436.7385

PM7_Dipole_Debye 22.7269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.597

PM7_LUMO_Energy_ev -4.103

PM7_COSMO_Area_square_ang 409.65

PM7_COSMO_Volue_cubic_ang 450.03

PM7_Electron_Affinity_ev 4.103

PM7_Ionization_Energy_ev 10.597

PM7_Energy_Gap_ev 6.494

PM7_Global_Hardness_ev 3.247

PM7_Global_Softness_ev 0.3079765937788728

PM7_Chemical_Potential_ev -7.35

PM7_Electronigativity_ev 7.35

PM7_Back_Donation_Energy_ev -0.81175

PM7_Electrophilicity_ev 8.318832768709578

OPENEYE_Name 1-cyclopropyl-3-[3-[6-(morpholin-4-ium-4-ylmethyl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrazol-4-yl]urea

SMILES c1cc2c(cc1C[NH+]3CCOCC3)[nH]c(n2)c4c(c[nH]n4)NC(=O)NC5CC5

Canonical_SMILES O=C(Nc1c[nH]nc1c1nc2c([nH]1)cc(cc2)C[NH+]1CCOCC1)NC1CC1

InChI 1/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)/p+1/fC19H24N7O2/h20-21,23-24,26H/q+1

InChI_3D 1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)/p+1

AuxInfo 1/1/N:1,12,13,2,14,15,16,17,3,4,19,5,18,6,7,8,9,10,11,22,25,20,23,24,21,26,27,28/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;d4;s8;s9;;;s12;;;s14;s15;s12s13;s5;s6d10;d9;s4s21;s7s10;s8s11;s11s18;s14s15s19;d11;s16s17;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s22;s23;s24;s25;s26;/rC:;.868,-.4979,0;.868,1.5137,0;5.8237,.0007,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;4.8711,-.3085,0;4.2858,.5023,0;3.2858,.5022,0;5.2284,-2.0032,0;4.9682,-4.487,0;5.9581,-4.6281,0;-3.3716,2.5408,0;-1.7435,3.1406,0;-3.719,3.4841,0;-2.091,4.0838,0;5.5857,-3.698,0;-.8675,1.5033,0;2.6938,-.3126,0;4.8713,1.3134,0;5.8265,1.0023,0;2.6938,1.3168,0;4.5605,-1.259,0;4.9178,-2.9538,0;-2.3856,2.3739,0;6.2069,-1.797,0;-3.0805,4.2603,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;6.2278,-.2938,0;4.8129,-4.9622,0;4.527,-4.2517,0;6.4475,-4.5255,0;5.9744,-5.1279,0;-3.3686,2.0408,0;-3.8635,2.4516,0;-1.3112,3.3918,0;-1.4214,2.7582,0;-4.1506,3.2315,0;-4.0434,3.8646,0;-2.0909,4.5838,0;-1.5987,4.1716,0;6.0104,-3.4341,0;-1.1162,1.0695,0;-.6187,1.937,0;6.2315,1.2954,0;2.8483,1.7923,0;4.0713,-1.3621,0;4.4286,-3.0569,0;-2.5543,1.9032,0;

Duplicates DB08067_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08067_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08067_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08067_t0.sdf

Formula	C₁₉H₂₄N₇O₂
MW	382.44
InChIKey	LOLPPWBBNUVNQZ-MLKBQUEHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	2.6851
PSA	112.16
MR	109.617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	195.60663
PM7_Total_Energy_ev	-4542.88821
PM7_Electronic_Energy_ev	-36436.7385
PM7_Dipole_Debye	22.7269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.597
PM7_LUMO_Energy_ev	-4.103
PM7_COSMO_Area_square_ang	409.65
PM7_COSMO_Volue_cubic_ang	450.03
PM7_Electron_Affinity_ev	4.103
PM7_Ionization_Energy_ev	10.597
PM7_Energy_Gap_ev	6.494
PM7_Global_Hardness_ev	3.247
PM7_Global_Softness_ev	0.3079765937788728
PM7_Chemical_Potential_ev	-7.35
PM7_Electronigativity_ev	7.35
PM7_Back_Donation_Energy_ev	-0.81175
PM7_Electrophilicity_ev	8.318832768709578
OPENEYE_Name	1-cyclopropyl-3-[3-[6-(morpholin-4-ium-4-ylmethyl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrazol-4-yl]urea
SMILES	c1cc2c(cc1C[NH+]3CCOCC3)[nH]c(n2)c4c(c[nH]n4)NC(=O)NC5CC5
Canonical_SMILES	O=C(Nc1c[nH]nc1c1nc2c([nH]1)cc(cc2)C[NH+]1CCOCC1)NC1CC1
InChI	1/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)/p+1/fC19H24N7O2/h20-21,23-24,26H/q+1
InChI_3D	1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)/p+1
AuxInfo	1/1/N:1,12,13,2,14,15,16,17,3,4,19,5,18,6,7,8,9,10,11,22,25,20,23,24,21,26,27,28/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;d4;s8;s9;;;s12;;;s14;s15;s12s13;s5;s6d10;d9;s4s21;s7s10;s8s11;s11s18;s14s15s19;d11;s16s17;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s22;s23;s24;s25;s26;/rC:;.868,-.4979,0;.868,1.5137,0;5.8237,.0007,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;4.8711,-.3085,0;4.2858,.5023,0;3.2858,.5022,0;5.2284,-2.0032,0;4.9682,-4.487,0;5.9581,-4.6281,0;-3.3716,2.5408,0;-1.7435,3.1406,0;-3.719,3.4841,0;-2.091,4.0838,0;5.5857,-3.698,0;-.8675,1.5033,0;2.6938,-.3126,0;4.8713,1.3134,0;5.8265,1.0023,0;2.6938,1.3168,0;4.5605,-1.259,0;4.9178,-2.9538,0;-2.3856,2.3739,0;6.2069,-1.797,0;-3.0805,4.2603,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;6.2278,-.2938,0;4.8129,-4.9622,0;4.527,-4.2517,0;6.4475,-4.5255,0;5.9744,-5.1279,0;-3.3686,2.0408,0;-3.8635,2.4516,0;-1.3112,3.3918,0;-1.4214,2.7582,0;-4.1506,3.2315,0;-4.0434,3.8646,0;-2.0909,4.5838,0;-1.5987,4.1716,0;6.0104,-3.4341,0;-1.1162,1.0695,0;-.6187,1.937,0;6.2315,1.2954,0;2.8483,1.7923,0;4.0713,-1.3621,0;4.4286,-3.0569,0;-2.5543,1.9032,0;
Duplicates	DB08067_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08067_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08067_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08067_t0.sdf