CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05169_p0_t1 (5359)

Formula C₁₉H₂₄N₇O₂

MW 382.44

InChIKey LOLPPWBBNUVNQZ-YNJVXICBNA-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 1.66

logP 2.6851

PSA 112.16

MR 109.617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.43196

PM7_Total_Energy_ev -4542.58254

PM7_Electronic_Energy_ev -36556.40584

PM7_Dipole_Debye 26.68543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.66

PM7_LUMO_Energy_ev -4.242

PM7_COSMO_Area_square_ang 408.26

PM7_COSMO_Volue_cubic_ang 450.22

PM7_Electron_Affinity_ev 4.242

PM7_Ionization_Energy_ev 10.66

PM7_Energy_Gap_ev 6.418

PM7_Global_Hardness_ev 3.209

PM7_Global_Softness_ev 0.3116235587410408

PM7_Chemical_Potential_ev -7.451

PM7_Electronigativity_ev 7.451

PM7_Back_Donation_Energy_ev -0.80225

PM7_Electrophilicity_ev 8.650265035836709

OPENEYE_Name 1-cyclopropyl-3-[5-[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(cn[nH]4)NC(=O)NC5CC5

Canonical_SMILES O=C(Nc1cn[nH]c1c1nc2c([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/h21,23-26H/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:1,12,13,2,14,15,16,17,3,4,19,5,18,6,7,8,9,10,11,20,25,21,22,24,23,26,27,28/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;s4;d8;s9;;;s12;;;s14;s15;s12s13;s5;d4;s6d10;s7s10;s9s20;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;5.824,1.0029,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;4.8734,1.3132,0;4.2858,.5023,0;3.2858,.5022,0;5.2336,3.0074,0;4.9776,5.4916,0;5.9678,5.6311,0;-3.3716,2.5408,0;-1.7435,3.1406,0;-3.719,3.4841,0;-2.091,4.0838,0;5.5938,4.7016,0;-.8675,1.5033,0;5.8287,.0026,0;2.6938,-.3126,0;2.6938,1.3168,0;4.8736,-.3087,0;4.5645,2.2643,0;4.9247,3.9585,0;-2.3856,2.3739,0;6.2118,2.7995,0;-3.0805,4.2603,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;6.228,1.2975,0;4.8231,5.9671,0;4.536,5.257,0;6.457,5.5276,0;5.985,6.1308,0;-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;6.018,4.4369,0;-1.1162,1.0695,0;-.6187,1.937,0;2.8483,1.7923,0;4.719,-.7842,0;4.0754,2.3683,0;4.4356,4.0625,0;-2.5543,1.9032,0;

Duplicates DB05169_p0_t1;DB05169_p7_t1;DB08067_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05169_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05169_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05169_p0_t1.sdf

Formula	C₁₉H₂₄N₇O₂
MW	382.44
InChIKey	LOLPPWBBNUVNQZ-YNJVXICBNA-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	1.66
logP	2.6851
PSA	112.16
MR	109.617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.43196
PM7_Total_Energy_ev	-4542.58254
PM7_Electronic_Energy_ev	-36556.40584
PM7_Dipole_Debye	26.68543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.66
PM7_LUMO_Energy_ev	-4.242
PM7_COSMO_Area_square_ang	408.26
PM7_COSMO_Volue_cubic_ang	450.22
PM7_Electron_Affinity_ev	4.242
PM7_Ionization_Energy_ev	10.66
PM7_Energy_Gap_ev	6.418
PM7_Global_Hardness_ev	3.209
PM7_Global_Softness_ev	0.3116235587410408
PM7_Chemical_Potential_ev	-7.451
PM7_Electronigativity_ev	7.451
PM7_Back_Donation_Energy_ev	-0.80225
PM7_Electrophilicity_ev	8.650265035836709
OPENEYE_Name	1-cyclopropyl-3-[5-[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(cn[nH]4)NC(=O)NC5CC5
Canonical_SMILES	O=C(Nc1cn[nH]c1c1nc2c([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/h21,23-26H/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:1,12,13,2,14,15,16,17,3,4,19,5,18,6,7,8,9,10,11,20,25,21,22,24,23,26,27,28/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;s4;d8;s9;;;s12;;;s14;s15;s12s13;s5;d4;s6d10;s7s10;s9s20;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;5.824,1.0029,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;4.8734,1.3132,0;4.2858,.5023,0;3.2858,.5022,0;5.2336,3.0074,0;4.9776,5.4916,0;5.9678,5.6311,0;-3.3716,2.5408,0;-1.7435,3.1406,0;-3.719,3.4841,0;-2.091,4.0838,0;5.5938,4.7016,0;-.8675,1.5033,0;5.8287,.0026,0;2.6938,-.3126,0;2.6938,1.3168,0;4.8736,-.3087,0;4.5645,2.2643,0;4.9247,3.9585,0;-2.3856,2.3739,0;6.2118,2.7995,0;-3.0805,4.2603,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;6.228,1.2975,0;4.8231,5.9671,0;4.536,5.257,0;6.457,5.5276,0;5.985,6.1308,0;-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;6.018,4.4369,0;-1.1162,1.0695,0;-.6187,1.937,0;2.8483,1.7923,0;4.719,-.7842,0;4.0754,2.3683,0;4.4356,4.0625,0;-2.5543,1.9032,0;
Duplicates	DB05169_p0_t1;DB05169_p7_t1;DB08067_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05169_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05169_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05169_p0_t1.sdf