CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106351_s0_p0_t0 (6678)

Formula C₁₈H₂₁N₃O₂

MW 311.38

InChIKey ADQMCDSJZCPRNK-IEJAXPBYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 4.1225

PSA 74.21

MR 92.9276

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.54773

PM7_Total_Energy_ev -3643.1393

PM7_Electronic_Energy_ev -26088.2407

PM7_Dipole_Debye 5.35207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.049

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 358.4

PM7_COSMO_Volue_cubic_ang 383.98

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 8.049

PM7_Energy_Gap_ev 7.242

PM7_Global_Hardness_ev 3.621

PM7_Global_Softness_ev 0.27616680475006905

PM7_Chemical_Potential_ev -4.428

PM7_Electronigativity_ev 4.428

PM7_Back_Donation_Energy_ev -0.90525

PM7_Electrophilicity_ev 2.7074266777133387

OPENEYE_Name ~{N}-[~{N}-(4-isopropoxyphenyl)carbamimidoyl]-4-methyl-benzamide

SMILES c1cc(ccc1C(=O)NC(=N)Nc2ccc(cc2)OC(C)C)C

Canonical_SMILES N=C(NC(=O)c1ccc(cc1)C)Nc1ccc(cc1)OC(C)C

InChI 1/C18H21N3O2/c1-12(2)23-16-10-8-15(9-11-16)20-18(19)21-17(22)14-6-4-13(3)5-7-14/h4-12H,1-3H3,(H3,19,20,21,22)/f/h19-21H

InChI_3D 1S/C18H21N3O2/c1-12(2)23-16-10-8-15(9-11-16)20-18(19)21-17(22)14-6-4-13(3)5-7-14/h4-12H,1-3H3,(H3,19,20,21,22)

AuxInfo 1/1/N:16,17,15,3,4,1,2,5,6,7,8,18,10,9,11,12,13,14,19,20,21,22,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;s10;;;s16s17;w14;s11s14;s13s14;d13;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5995,-4.4975,0;-.8645,-4.4975,0;-2.5995,-5.5027,0;-.8645,-5.5027,0;;0,2.0104,0;-1.732,-4,0;-1.732,-6.0104,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;0,-8.0104,0;-1.366,-8.3764,0;-.866,-7.5104,0;0,-3,0;-1.7321,-3,0;-.866,-1.5,0;.866,-1.5,0;-1.732,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0322,-4.2469,0;-.4319,-4.2469,0;-3.0333,-5.7514,0;-.4308,-5.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;.25,-7.5774,0;-.25,-8.4434,0;.433,-8.2604,0;-.933,-8.6264,0;-1.799,-8.1264,0;-1.616,-8.8094,0;-.616,-7.0774,0;.433,-2.75,0;-2.1651,-2.75,0;-1.299,-1.25,0;

Duplicates CHEMBL106351_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106351_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106351_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106351_s0_p0_t0.sdf

Formula	C₁₈H₂₁N₃O₂
MW	311.38
InChIKey	ADQMCDSJZCPRNK-IEJAXPBYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	4.1225
PSA	74.21
MR	92.9276
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.54773
PM7_Total_Energy_ev	-3643.1393
PM7_Electronic_Energy_ev	-26088.2407
PM7_Dipole_Debye	5.35207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.049
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	358.4
PM7_COSMO_Volue_cubic_ang	383.98
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	8.049
PM7_Energy_Gap_ev	7.242
PM7_Global_Hardness_ev	3.621
PM7_Global_Softness_ev	0.27616680475006905
PM7_Chemical_Potential_ev	-4.428
PM7_Electronigativity_ev	4.428
PM7_Back_Donation_Energy_ev	-0.90525
PM7_Electrophilicity_ev	2.7074266777133387
OPENEYE_Name	~{N}-[~{N}-(4-isopropoxyphenyl)carbamimidoyl]-4-methyl-benzamide
SMILES	c1cc(ccc1C(=O)NC(=N)Nc2ccc(cc2)OC(C)C)C
Canonical_SMILES	N=C(NC(=O)c1ccc(cc1)C)Nc1ccc(cc1)OC(C)C
InChI	1/C18H21N3O2/c1-12(2)23-16-10-8-15(9-11-16)20-18(19)21-17(22)14-6-4-13(3)5-7-14/h4-12H,1-3H3,(H3,19,20,21,22)/f/h19-21H
InChI_3D	1S/C18H21N3O2/c1-12(2)23-16-10-8-15(9-11-16)20-18(19)21-17(22)14-6-4-13(3)5-7-14/h4-12H,1-3H3,(H3,19,20,21,22)
AuxInfo	1/1/N:16,17,15,3,4,1,2,5,6,7,8,18,10,9,11,12,13,14,19,20,21,22,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;s10;;;s16s17;w14;s11s14;s13s14;d13;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5995,-4.4975,0;-.8645,-4.4975,0;-2.5995,-5.5027,0;-.8645,-5.5027,0;;0,2.0104,0;-1.732,-4,0;-1.732,-6.0104,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;0,-8.0104,0;-1.366,-8.3764,0;-.866,-7.5104,0;0,-3,0;-1.7321,-3,0;-.866,-1.5,0;.866,-1.5,0;-1.732,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0322,-4.2469,0;-.4319,-4.2469,0;-3.0333,-5.7514,0;-.4308,-5.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;.25,-7.5774,0;-.25,-8.4434,0;.433,-8.2604,0;-.933,-8.6264,0;-1.799,-8.1264,0;-1.616,-8.8094,0;-.616,-7.0774,0;.433,-2.75,0;-2.1651,-2.75,0;-1.299,-1.25,0;
Duplicates	CHEMBL106351_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106351_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106351_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106351_s0_p0_t0.sdf