CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107872_s0_p0_t1 (8425)

Formula C₁₇H₁₇N₄O

MW 293.35

InChIKey XOCIIIGBOXCOGZ-XBYIZCIPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 4.3335

PSA 98.01

MR 88.3085

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.73336

PM7_Total_Energy_ev -3350.35392

PM7_Electronic_Energy_ev -23860.70625

PM7_Dipole_Debye 13.22361

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.693

PM7_LUMO_Energy_ev -4.531

PM7_COSMO_Area_square_ang 326.39

PM7_COSMO_Volue_cubic_ang 350.22

PM7_Electron_Affinity_ev 4.531

PM7_Ionization_Energy_ev 11.693

PM7_Energy_Gap_ev 7.162

PM7_Global_Hardness_ev 3.581

PM7_Global_Softness_ev 0.27925160569673274

PM7_Chemical_Potential_ev -8.112

PM7_Electronigativity_ev 8.112

PM7_Back_Donation_Energy_ev -0.89525

PM7_Electrophilicity_ev 9.18801228707065

OPENEYE_Name (7-benzyloxy-1-isoquinolyl)-(diaminomethylene)ammonium

SMILES c1ccc(cc1)COc2ccc3ccnc(c3c2)[NH+]=C(N)N

Canonical_SMILES NC(=[NH]c1nccc2c1cc(OCc1ccccc1)cc2)N

InChI 1/C17H16N4O/c18-17(19)21-16-15-10-14(7-6-13(15)8-9-20-16)22-11-12-4-2-1-3-5-12/h1-10H,11H2,(H4,18,19,20,21)/p+1/fC17H17N4O/h21H,18-19H2/q+1

InChI_3D 1S/C17H17N4O/c18-17(19)21-16-15-10-14(7-6-13(15)8-9-20-16)22-11-12-4-2-1-3-5-12/h1-10,21H,11,18-19H2

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,10,9,17,13,11,14,12,15,16,19,20,18,21,22/E:(2,3)(4,5)(18,19)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s4s8;s9d11;d5s6;s7d9;s12;;s13;s10d15;s16;s16;s15d16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s19;s19;s20;s20;s21;/rC:-4.3347,-.5091,0;-4.3405,.4909,0;-3.4686,-1.0091,0;.8707,-.4993,0;-3.4715,.996,0;-2.5995,-.5039,0;;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;-2.5966,.5012,0;0,1.0089,0;2.6125,1.5125,0;3.4829,3.01,0;-1.732,1.0038,0;3.4848,1.0014,0;3.4858,4.01,0;4.3475,2.5074,0;2.6154,2.5125,0;-.8675,1.5063,0;-4.7669,-.7604,0;-4.7746,.739,0;-3.4678,-1.5091,0;.8712,-.9993,0;-3.4744,1.496,0;-2.1665,-.7539,0;-.4326,-.2506,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;-1.9833,1.436,0;-1.4808,.5715,0;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 CHEMBL107872_s0_p0_t1;CHEMBL107872_s0_p7_t0;CHEMBL107872_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107872_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107872_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107872_s0_p0_t1.sdf

Formula	C₁₇H₁₇N₄O
MW	293.35
InChIKey	XOCIIIGBOXCOGZ-XBYIZCIPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	4.3335
PSA	98.01
MR	88.3085
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.73336
PM7_Total_Energy_ev	-3350.35392
PM7_Electronic_Energy_ev	-23860.70625
PM7_Dipole_Debye	13.22361
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.693
PM7_LUMO_Energy_ev	-4.531
PM7_COSMO_Area_square_ang	326.39
PM7_COSMO_Volue_cubic_ang	350.22
PM7_Electron_Affinity_ev	4.531
PM7_Ionization_Energy_ev	11.693
PM7_Energy_Gap_ev	7.162
PM7_Global_Hardness_ev	3.581
PM7_Global_Softness_ev	0.27925160569673274
PM7_Chemical_Potential_ev	-8.112
PM7_Electronigativity_ev	8.112
PM7_Back_Donation_Energy_ev	-0.89525
PM7_Electrophilicity_ev	9.18801228707065
OPENEYE_Name	(7-benzyloxy-1-isoquinolyl)-(diaminomethylene)ammonium
SMILES	c1ccc(cc1)COc2ccc3ccnc(c3c2)[NH+]=C(N)N
Canonical_SMILES	NC(=[NH]c1nccc2c1cc(OCc1ccccc1)cc2)N
InChI	1/C17H16N4O/c18-17(19)21-16-15-10-14(7-6-13(15)8-9-20-16)22-11-12-4-2-1-3-5-12/h1-10H,11H2,(H4,18,19,20,21)/p+1/fC17H17N4O/h21H,18-19H2/q+1
InChI_3D	1S/C17H17N4O/c18-17(19)21-16-15-10-14(7-6-13(15)8-9-20-16)22-11-12-4-2-1-3-5-12/h1-10,21H,11,18-19H2
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,10,9,17,13,11,14,12,15,16,19,20,18,21,22/E:(2,3)(4,5)(18,19)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s4s8;s9d11;d5s6;s7d9;s12;;s13;s10d15;s16;s16;s15d16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s19;s19;s20;s20;s21;/rC:-4.3347,-.5091,0;-4.3405,.4909,0;-3.4686,-1.0091,0;.8707,-.4993,0;-3.4715,.996,0;-2.5995,-.5039,0;;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;-2.5966,.5012,0;0,1.0089,0;2.6125,1.5125,0;3.4829,3.01,0;-1.732,1.0038,0;3.4848,1.0014,0;3.4858,4.01,0;4.3475,2.5074,0;2.6154,2.5125,0;-.8675,1.5063,0;-4.7669,-.7604,0;-4.7746,.739,0;-3.4678,-1.5091,0;.8712,-.9993,0;-3.4744,1.496,0;-2.1665,-.7539,0;-.4326,-.2506,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;-1.9833,1.436,0;-1.4808,.5715,0;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	CHEMBL107872_s0_p0_t1;CHEMBL107872_s0_p7_t0;CHEMBL107872_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107872_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107872_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107872_s0_p0_t1.sdf