CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05169_p0_t0 (5358)

Formula C₁₉H₂₃N₇O₂

MW 381.44

InChIKey LOLPPWBBNUVNQZ-SBGPYNQXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 2.2844

PSA 114.45

MR 110.521

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.83644

PM7_Total_Energy_ev -4534.90556

PM7_Electronic_Energy_ev -36375.98291

PM7_Dipole_Debye 3.89062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev -0.649

PM7_COSMO_Area_square_ang 404.95

PM7_COSMO_Volue_cubic_ang 445.38

PM7_Electron_Affinity_ev 0.649

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 7.863

PM7_Global_Hardness_ev 3.9315

PM7_Global_Softness_ev 0.2543558438255119

PM7_Chemical_Potential_ev -4.5805

PM7_Electronigativity_ev 4.5805

PM7_Back_Donation_Energy_ev -0.982875

PM7_Electrophilicity_ev 2.6683174678875745

OPENEYE_Name 3-cyclopropyl-1-[3-[5-(morpholinomethyl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrazol-4-yl]isourea

SMILES c1cc2c(cc1CN3CCOCC3)nc([nH]2)c4c(c[nH]n4)NC(=NC5CC5)O

Canonical_SMILES O/C(=NC1CC1)/Nc1c[nH]nc1c1nc2c([nH]1)ccc(c2)CN1CCOCC1

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)/f/h20,22,24,27H

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)

AuxInfo 1/1/N:1,12,13,2,14,15,16,17,3,4,19,5,18,7,6,8,9,10,11,23,22,24,20,26,21,25,28,27/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;d4;s8;s9;;;s12;;;s14;s15;s12s13;s5;s6d10;d9;w11s18;s4s21;s7s10;s14s15s19;s8s11;s16s17;s11;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s23;s24;s26;s28;/rC:;.868,.5079,0;.868,-1.5037,0;5.8237,-1.0051,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;4.8711,-1.3143,0;4.2858,-.5035,0;3.2858,-.5036,0;5.2284,-3.009,0;7.7257,-3.0181,0;7.7593,-4.0176,0;-1.7263,-3.0082,0;-2.5959,-1.5069,0;-2.5962,-3.5121,0;-3.4658,-2.0107,0;6.8748,-3.547,0;-.8653,-1.507,0;2.6938,-1.3184,0;4.8713,.3076,0;6.2069,-2.8028,0;5.8265,-.0035,0;2.6938,.311,0;-1.7306,-2.0082,0;4.5605,-2.2648,0;-3.4703,-3.0159,0;4.9178,-3.9596,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.2278,-1.2996,0;8.215,-2.915,0;7.5394,-2.5542,0;7.6045,-4.493,0;8.2544,-4.0876,0;-1.2342,-2.9198,0;-1.5542,-3.4777,0;-2.9175,-1.124,0;-2.2744,-1.1241,0;-2.2735,-3.894,0;-2.9155,-3.8968,0;-3.9584,-2.0963,0;-3.6365,-1.5408,0;6.5666,-3.9407,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;6.2315,.2896,0;2.8483,.7865,0;4.0713,-2.3679,0;5.2518,-4.3317,0;

Duplicates DB05169_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05169_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05169_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05169_p0_t0.sdf

Formula	C₁₉H₂₃N₇O₂
MW	381.44
InChIKey	LOLPPWBBNUVNQZ-SBGPYNQXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	2.2844
PSA	114.45
MR	110.521
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.83644
PM7_Total_Energy_ev	-4534.90556
PM7_Electronic_Energy_ev	-36375.98291
PM7_Dipole_Debye	3.89062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	-0.649
PM7_COSMO_Area_square_ang	404.95
PM7_COSMO_Volue_cubic_ang	445.38
PM7_Electron_Affinity_ev	0.649
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	7.863
PM7_Global_Hardness_ev	3.9315
PM7_Global_Softness_ev	0.2543558438255119
PM7_Chemical_Potential_ev	-4.5805
PM7_Electronigativity_ev	4.5805
PM7_Back_Donation_Energy_ev	-0.982875
PM7_Electrophilicity_ev	2.6683174678875745
OPENEYE_Name	3-cyclopropyl-1-[3-[5-(morpholinomethyl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrazol-4-yl]isourea
SMILES	c1cc2c(cc1CN3CCOCC3)nc([nH]2)c4c(c[nH]n4)NC(=NC5CC5)O
Canonical_SMILES	O/C(=NC1CC1)/Nc1c[nH]nc1c1nc2c([nH]1)ccc(c2)CN1CCOCC1
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)/f/h20,22,24,27H
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)
AuxInfo	1/1/N:1,12,13,2,14,15,16,17,3,4,19,5,18,7,6,8,9,10,11,23,22,24,20,26,21,25,28,27/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;d4;s8;s9;;;s12;;;s14;s15;s12s13;s5;s6d10;d9;w11s18;s4s21;s7s10;s14s15s19;s8s11;s16s17;s11;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s23;s24;s26;s28;/rC:;.868,.5079,0;.868,-1.5037,0;5.8237,-1.0051,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;4.8711,-1.3143,0;4.2858,-.5035,0;3.2858,-.5036,0;5.2284,-3.009,0;7.7257,-3.0181,0;7.7593,-4.0176,0;-1.7263,-3.0082,0;-2.5959,-1.5069,0;-2.5962,-3.5121,0;-3.4658,-2.0107,0;6.8748,-3.547,0;-.8653,-1.507,0;2.6938,-1.3184,0;4.8713,.3076,0;6.2069,-2.8028,0;5.8265,-.0035,0;2.6938,.311,0;-1.7306,-2.0082,0;4.5605,-2.2648,0;-3.4703,-3.0159,0;4.9178,-3.9596,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.2278,-1.2996,0;8.215,-2.915,0;7.5394,-2.5542,0;7.6045,-4.493,0;8.2544,-4.0876,0;-1.2342,-2.9198,0;-1.5542,-3.4777,0;-2.9175,-1.124,0;-2.2744,-1.1241,0;-2.2735,-3.894,0;-2.9155,-3.8968,0;-3.9584,-2.0963,0;-3.6365,-1.5408,0;6.5666,-3.9407,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;6.2315,.2896,0;2.8483,.7865,0;4.0713,-2.3679,0;5.2518,-4.3317,0;
Duplicates	DB05169_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05169_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05169_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05169_p0_t0.sdf