CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112099_m2_t1 (13236)

Formula C₁₃H₁₅N₃O₂

MW 245.28

InChIKey MUCNSTQIBPDHKD-CDZRGBSPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 2.2205

PSA 81

MR 67.2756

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.826

PM7_Total_Energy_ev -2948.10197

PM7_Electronic_Energy_ev -17895.78459

PM7_Dipole_Debye 4.72956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.456

PM7_LUMO_Energy_ev -0.38

PM7_COSMO_Area_square_ang 286.62

PM7_COSMO_Volue_cubic_ang 297.03

PM7_Electron_Affinity_ev 0.38

PM7_Ionization_Energy_ev 9.456

PM7_Energy_Gap_ev 9.076

PM7_Global_Hardness_ev 4.538

PM7_Global_Softness_ev 0.22036139268400176

PM7_Chemical_Potential_ev -4.918

PM7_Electronigativity_ev 4.918

PM7_Back_Donation_Energy_ev -1.1345

PM7_Electrophilicity_ev 2.664910092551785

OPENEYE_Name 4-[3-(1~{H}-imidazol-5-yl)propoxy]benzamide

SMILES c1cc(ccc1C(=O)N)OCCCc2cnc[nH]2

Canonical_SMILES NC(=O)c1ccc(cc1)OCCCc1cnc[nH]1

InChI 1/C13H15N3O2/c14-13(17)10-3-5-12(6-4-10)18-7-1-2-11-8-15-9-16-11/h3-6,8-9H,1-2,7H2,(H2,14,17)(H,15,16)/f/h16H,14H2

InChI_3D 1S/C13H15N3O2/c14-13(17)10-3-5-12(6-4-10)18-7-1-2-11-8-15-9-16-11/h3-6,8-9H,1-2,7H2,(H2,14,17)(H,15,16)

AuxInfo 1/1/N:12,11,1,2,3,4,13,5,6,7,9,8,10,16,15,14,17,18/E:(3,4)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s6s9;s5d6;s10;d10;s8s13;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s16;s16;/rC:-3.7861,4.825,0;-5.4831,4.4636,0;-3.5768,3.8418,0;-5.2737,3.4804,0;;1.3131,.9519,0;-4.7382,5.1309,0;-4.3195,3.1646,0;-.3065,.9519,0;-4.9465,6.1089,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;.5007,1.5426,0;1.0014,0,0;-5.8977,6.4176,0;-4.2036,6.7784,0;-4.1112,2.1865,0;-3.4152,5.1602,0;-5.9584,4.6186,0;-3.1007,3.6889,0;-5.6461,3.1468,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;.4999,2.0426,0;-6.2691,6.0829,0;-6.0018,6.9066,0;

Duplicates CHEMBL112099_m2_t1;CHEMBL1180040_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112099_m2_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112099_m2_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112099_m2_t1.sdf

Formula	C₁₃H₁₅N₃O₂
MW	245.28
InChIKey	MUCNSTQIBPDHKD-CDZRGBSPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	2.2205
PSA	81
MR	67.2756
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.826
PM7_Total_Energy_ev	-2948.10197
PM7_Electronic_Energy_ev	-17895.78459
PM7_Dipole_Debye	4.72956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.456
PM7_LUMO_Energy_ev	-0.38
PM7_COSMO_Area_square_ang	286.62
PM7_COSMO_Volue_cubic_ang	297.03
PM7_Electron_Affinity_ev	0.38
PM7_Ionization_Energy_ev	9.456
PM7_Energy_Gap_ev	9.076
PM7_Global_Hardness_ev	4.538
PM7_Global_Softness_ev	0.22036139268400176
PM7_Chemical_Potential_ev	-4.918
PM7_Electronigativity_ev	4.918
PM7_Back_Donation_Energy_ev	-1.1345
PM7_Electrophilicity_ev	2.664910092551785
OPENEYE_Name	4-[3-(1~{H}-imidazol-5-yl)propoxy]benzamide
SMILES	c1cc(ccc1C(=O)N)OCCCc2cnc[nH]2
Canonical_SMILES	NC(=O)c1ccc(cc1)OCCCc1cnc[nH]1
InChI	1/C13H15N3O2/c14-13(17)10-3-5-12(6-4-10)18-7-1-2-11-8-15-9-16-11/h3-6,8-9H,1-2,7H2,(H2,14,17)(H,15,16)/f/h16H,14H2
InChI_3D	1S/C13H15N3O2/c14-13(17)10-3-5-12(6-4-10)18-7-1-2-11-8-15-9-16-11/h3-6,8-9H,1-2,7H2,(H2,14,17)(H,15,16)
AuxInfo	1/1/N:12,11,1,2,3,4,13,5,6,7,9,8,10,16,15,14,17,18/E:(3,4)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s6s9;s5d6;s10;d10;s8s13;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s16;s16;/rC:-3.7861,4.825,0;-5.4831,4.4636,0;-3.5768,3.8418,0;-5.2737,3.4804,0;;1.3131,.9519,0;-4.7382,5.1309,0;-4.3195,3.1646,0;-.3065,.9519,0;-4.9465,6.1089,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;.5007,1.5426,0;1.0014,0,0;-5.8977,6.4176,0;-4.2036,6.7784,0;-4.1112,2.1865,0;-3.4152,5.1602,0;-5.9584,4.6186,0;-3.1007,3.6889,0;-5.6461,3.1468,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;.4999,2.0426,0;-6.2691,6.0829,0;-6.0018,6.9066,0;
Duplicates	CHEMBL112099_m2_t1;CHEMBL1180040_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112099_m2_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112099_m2_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112099_m2_t1.sdf