CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105412_m2_s0_p0_t0 (5616)

Formula C₁₇H₁₈ClN₅O

MW 343.82

InChIKey UNUUDMGTESLXRG-AWIDAIFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.8517

PSA 98.88

MR 95.2498

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.26802

PM7_Total_Energy_ev -3822.68264

PM7_Electronic_Energy_ev -29653.24137

PM7_Dipole_Debye 4.6664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.452

PM7_LUMO_Energy_ev -0.466

PM7_COSMO_Area_square_ang 346.57

PM7_COSMO_Volue_cubic_ang 394.93

PM7_Electron_Affinity_ev 0.466

PM7_Ionization_Energy_ev 8.452

PM7_Energy_Gap_ev 7.986

PM7_Global_Hardness_ev 3.993

PM7_Global_Softness_ev 0.25043826696719257

PM7_Chemical_Potential_ev -4.459

PM7_Electronigativity_ev 4.459

PM7_Back_Donation_Energy_ev -0.99825

PM7_Electrophilicity_ev 2.4896920861507637

OPENEYE_Name 2-[(~{E})-[(7~{S})-7-(2-chlorophenyl)-4-methoxy-7,8-dihydro-6~{H}-quinolin-5-ylidene]amino]guanidine

SMILES c1ccc(c(c1)C2Cc3c(c(ccn3)OC)C(=NN=C(N)N)C2)Cl

Canonical_SMILES COc1ccnc2c1/C(=N/N=C(N)N)/C[C@H](C2)c1ccccc1Cl

InChI 1/C17H18ClN5O/c1-24-15-6-7-21-13-8-10(11-4-2-3-5-12(11)18)9-14(16(13)15)22-23-17(19)20/h2-7,10H,8-9H2,1H3,(H4,19,20,23)/f/h19-20H2

InChI_3D 1S/C17H18ClN5O/c1-24-15-6-7-21-13-8-10(11-4-2-3-5-12(11)18)9-14(16(13)15)22-23-17(19)20/h2-7,10H,8-9H2,1H3,(H4,19,20,23)/b22-14+/t10-/m0/s1

AuxInfo 1/1/N:17,1,2,3,4,5,6,14,15,16,8,10,11,12,9,7,13,24,21,22,18,19,20,23/E:(19,20)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5d7;d4s8;s7;s7;;s11;s12;s8s14s15;;s6d11;w12;d13s19;s13;s13;s9s17;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s17;s21;s21;s22;s22;/rC:-3.0464,-.4203,0;-3.6952,.3407,0;-2.062,-.2446,0;-3.3561,1.287,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;-1.7228,.7016,0;2.6039,-.5053,0;-2.3682,1.4722,0;1.7414,1.0089,0;.8707,-.4993,0;.0073,-3.0002,0;.8707,1.5185,0;;0,1.0089,0;3.4615,-2.0101,0;2.6125,1.5125,0;.8718,-1.4993,0;.0063,-2.0002,0;-.8581,-3.5012,0;.8739,-3.4993,0;2.5983,-1.5053,0;-2.0308,2.4136,0;-3.2151,-.891,0;-4.1871,.2508,0;-1.7392,-.6266,0;-3.6805,1.6675,0;3.9121,-.2597,0;3.9191,1.2491,0;.5486,1.9009,0;1.1928,1.9009,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4781,0;3.714,-1.5785,0;3.8932,-2.2625,0;3.2091,-2.4417,0;-1.2914,-3.2516,0;-.8576,-4.0012,0;.8744,-3.9993,0;1.3067,-3.2488,0;

Duplicates CHEMBL105412_m2_s0_p0_t0;CHEMBL1179944_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105412_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105412_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105412_m2_s0_p0_t0.sdf

Formula	C₁₇H₁₈ClN₅O
MW	343.82
InChIKey	UNUUDMGTESLXRG-AWIDAIFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.8517
PSA	98.88
MR	95.2498
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.26802
PM7_Total_Energy_ev	-3822.68264
PM7_Electronic_Energy_ev	-29653.24137
PM7_Dipole_Debye	4.6664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.452
PM7_LUMO_Energy_ev	-0.466
PM7_COSMO_Area_square_ang	346.57
PM7_COSMO_Volue_cubic_ang	394.93
PM7_Electron_Affinity_ev	0.466
PM7_Ionization_Energy_ev	8.452
PM7_Energy_Gap_ev	7.986
PM7_Global_Hardness_ev	3.993
PM7_Global_Softness_ev	0.25043826696719257
PM7_Chemical_Potential_ev	-4.459
PM7_Electronigativity_ev	4.459
PM7_Back_Donation_Energy_ev	-0.99825
PM7_Electrophilicity_ev	2.4896920861507637
OPENEYE_Name	2-[(~{E})-[(7~{S})-7-(2-chlorophenyl)-4-methoxy-7,8-dihydro-6~{H}-quinolin-5-ylidene]amino]guanidine
SMILES	c1ccc(c(c1)C2Cc3c(c(ccn3)OC)C(=NN=C(N)N)C2)Cl
Canonical_SMILES	COc1ccnc2c1/C(=N/N=C(N)N)/C[C@H](C2)c1ccccc1Cl
InChI	1/C17H18ClN5O/c1-24-15-6-7-21-13-8-10(11-4-2-3-5-12(11)18)9-14(16(13)15)22-23-17(19)20/h2-7,10H,8-9H2,1H3,(H4,19,20,23)/f/h19-20H2
InChI_3D	1S/C17H18ClN5O/c1-24-15-6-7-21-13-8-10(11-4-2-3-5-12(11)18)9-14(16(13)15)22-23-17(19)20/h2-7,10H,8-9H2,1H3,(H4,19,20,23)/b22-14+/t10-/m0/s1
AuxInfo	1/1/N:17,1,2,3,4,5,6,14,15,16,8,10,11,12,9,7,13,24,21,22,18,19,20,23/E:(19,20)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5d7;d4s8;s7;s7;;s11;s12;s8s14s15;;s6d11;w12;d13s19;s13;s13;s9s17;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s17;s21;s21;s22;s22;/rC:-3.0464,-.4203,0;-3.6952,.3407,0;-2.062,-.2446,0;-3.3561,1.287,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;-1.7228,.7016,0;2.6039,-.5053,0;-2.3682,1.4722,0;1.7414,1.0089,0;.8707,-.4993,0;.0073,-3.0002,0;.8707,1.5185,0;;0,1.0089,0;3.4615,-2.0101,0;2.6125,1.5125,0;.8718,-1.4993,0;.0063,-2.0002,0;-.8581,-3.5012,0;.8739,-3.4993,0;2.5983,-1.5053,0;-2.0308,2.4136,0;-3.2151,-.891,0;-4.1871,.2508,0;-1.7392,-.6266,0;-3.6805,1.6675,0;3.9121,-.2597,0;3.9191,1.2491,0;.5486,1.9009,0;1.1928,1.9009,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4781,0;3.714,-1.5785,0;3.8932,-2.2625,0;3.2091,-2.4417,0;-1.2914,-3.2516,0;-.8576,-4.0012,0;.8744,-3.9993,0;1.3067,-3.2488,0;
Duplicates	CHEMBL105412_m2_s0_p0_t0;CHEMBL1179944_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105412_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105412_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105412_m2_s0_p0_t0.sdf