CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111452_s0_p0_t1 (12481)

Formula C₁₇H₁₅N₄O₂

MW 307.33

InChIKey NMUVTMVQYITLNV-LSGQTCFXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 4.1502

PSA 107.24

MR 88.8285

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.81037

PM7_Total_Energy_ev -3618.08876

PM7_Electronic_Energy_ev -25832.48428

PM7_Dipole_Debye 14.51794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.013

PM7_LUMO_Energy_ev -4.615

PM7_COSMO_Area_square_ang 318.85

PM7_COSMO_Volue_cubic_ang 346.03

PM7_Electron_Affinity_ev 4.615

PM7_Ionization_Energy_ev 11.013

PM7_Energy_Gap_ev 6.398

PM7_Global_Hardness_ev 3.199

PM7_Global_Softness_ev 0.31259768677711786

PM7_Chemical_Potential_ev -7.814

PM7_Electronigativity_ev 7.814

PM7_Back_Donation_Energy_ev -0.79975

PM7_Electrophilicity_ev 9.54338793372929

OPENEYE_Name [7-(1,3-benzodioxol-5-yl)-1-isoquinolyl]-(diaminomethylene)ammonium

SMILES c1cc(cc2c1ccnc2[NH+]=C(N)N)c3ccc4c(c3)OCO4

Canonical_SMILES NC(=[NH]c1nccc2c1cc(cc2)c1ccc2c(c1)OCO2)N

InChI 1/C17H14N4O2/c18-17(19)21-16-13-7-11(2-1-10(13)5-6-20-16)12-3-4-14-15(8-12)23-9-22-14/h1-8H,9H2,(H4,18,19,20,21)/p+1/fC17H15N4O2/h21H,18-19H2/q+1

InChI_3D 1S/C17H15N4O2/c18-17(19)21-16-13-7-11(2-1-10(13)5-6-20-16)12-3-4-14-15(8-12)23-9-22-14/h1-8,21H,9,18-19H2

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,17,9,11,12,10,13,14,15,16,19,20,18,21,22,23/E:(18,19)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHH/rB:d1;;d3;;;;d5;s1s5;s6d9;s2d6;s3d7s11;s4;s7d13;s10;;;s8d15;s16;s16;s15d16;s13s17;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s19;s19;s20;s20;s21;/rC:.8707,-.4993,0;;-1.7378,1.0021,0;-2.6124,1.4985,0;2.6039,-.5053,0;.8707,1.5185,0;-.8719,2.507,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-.8675,1.5063,0;-2.6081,2.5041,0;-1.7367,3.009,0;2.6125,1.5125,0;3.4829,3.01,0;-2.9494,4.0976,0;3.4848,1.0014,0;3.4858,4.01,0;4.3475,2.5074,0;2.6154,2.5125,0;-3.3574,3.1769,0;-1.9476,3.9938,0;.8712,-.9993,0;-.4326,-.2506,0;-1.7355,.5021,0;-3.045,1.2478,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4391,2.7574,0;3.9121,-.2597,0;-3.4251,4.2513,0;-2.8462,4.5868,0;3.9195,4.2587,0;3.0535,4.2612,0;4.7812,2.7562,0;4.346,2.0075,0;2.1831,2.7638,0;

Duplicates CHEMBL111452_s0_p0_t1;CHEMBL111452_s0_p7_t0;CHEMBL111452_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111452_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111452_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111452_s0_p0_t1.sdf

Formula	C₁₇H₁₅N₄O₂
MW	307.33
InChIKey	NMUVTMVQYITLNV-LSGQTCFXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	4.1502
PSA	107.24
MR	88.8285
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.81037
PM7_Total_Energy_ev	-3618.08876
PM7_Electronic_Energy_ev	-25832.48428
PM7_Dipole_Debye	14.51794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.013
PM7_LUMO_Energy_ev	-4.615
PM7_COSMO_Area_square_ang	318.85
PM7_COSMO_Volue_cubic_ang	346.03
PM7_Electron_Affinity_ev	4.615
PM7_Ionization_Energy_ev	11.013
PM7_Energy_Gap_ev	6.398
PM7_Global_Hardness_ev	3.199
PM7_Global_Softness_ev	0.31259768677711786
PM7_Chemical_Potential_ev	-7.814
PM7_Electronigativity_ev	7.814
PM7_Back_Donation_Energy_ev	-0.79975
PM7_Electrophilicity_ev	9.54338793372929
OPENEYE_Name	[7-(1,3-benzodioxol-5-yl)-1-isoquinolyl]-(diaminomethylene)ammonium
SMILES	c1cc(cc2c1ccnc2[NH+]=C(N)N)c3ccc4c(c3)OCO4
Canonical_SMILES	NC(=[NH]c1nccc2c1cc(cc2)c1ccc2c(c1)OCO2)N
InChI	1/C17H14N4O2/c18-17(19)21-16-13-7-11(2-1-10(13)5-6-20-16)12-3-4-14-15(8-12)23-9-22-14/h1-8H,9H2,(H4,18,19,20,21)/p+1/fC17H15N4O2/h21H,18-19H2/q+1
InChI_3D	1S/C17H15N4O2/c18-17(19)21-16-13-7-11(2-1-10(13)5-6-20-16)12-3-4-14-15(8-12)23-9-22-14/h1-8,21H,9,18-19H2
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,17,9,11,12,10,13,14,15,16,19,20,18,21,22,23/E:(18,19)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHH/rB:d1;;d3;;;;d5;s1s5;s6d9;s2d6;s3d7s11;s4;s7d13;s10;;;s8d15;s16;s16;s15d16;s13s17;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s19;s19;s20;s20;s21;/rC:.8707,-.4993,0;;-1.7378,1.0021,0;-2.6124,1.4985,0;2.6039,-.5053,0;.8707,1.5185,0;-.8719,2.507,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-.8675,1.5063,0;-2.6081,2.5041,0;-1.7367,3.009,0;2.6125,1.5125,0;3.4829,3.01,0;-2.9494,4.0976,0;3.4848,1.0014,0;3.4858,4.01,0;4.3475,2.5074,0;2.6154,2.5125,0;-3.3574,3.1769,0;-1.9476,3.9938,0;.8712,-.9993,0;-.4326,-.2506,0;-1.7355,.5021,0;-3.045,1.2478,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4391,2.7574,0;3.9121,-.2597,0;-3.4251,4.2513,0;-2.8462,4.5868,0;3.9195,4.2587,0;3.0535,4.2612,0;4.7812,2.7562,0;4.346,2.0075,0;2.1831,2.7638,0;
Duplicates	CHEMBL111452_s0_p0_t1;CHEMBL111452_s0_p7_t0;CHEMBL111452_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111452_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111452_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111452_s0_p0_t1.sdf