CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107394_s0_p0_t0 (7889)

Formula C₁₈H₂₁N₃O

MW 295.38

InChIKey WDPXCMSDLIQGSR-IEJAXPBYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 4.4587

PSA 64.98

MR 91.4016

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.61623

PM7_Total_Energy_ev -3348.15272

PM7_Electronic_Energy_ev -24122.09825

PM7_Dipole_Debye 5.74586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.324

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 345.94

PM7_COSMO_Volue_cubic_ang 373.53

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 8.324

PM7_Energy_Gap_ev 7.508

PM7_Global_Hardness_ev 3.754

PM7_Global_Softness_ev 0.2663825253063399

PM7_Chemical_Potential_ev -4.57

PM7_Electronigativity_ev 4.57

PM7_Back_Donation_Energy_ev -0.9385

PM7_Electrophilicity_ev 2.781686201385189

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

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

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

InChI 1/C18H21N3O/c1-12(2)14-8-10-16(11-9-14)20-18(19)21-17(22)15-6-4-13(3)5-7-15/h4-12H,1-3H3,(H3,19,20,21,22)/f/h19-21H

InChI_3D 1S/C18H21N3O/c1-12(2)14-8-10-16(11-9-14)20-18(19)21-17(22)15-6-4-13(3)5-7-15/h4-12H,1-3H3,(H3,19,20,21,22)

AuxInfo 1/1/N:16,17,15,3,4,1,2,5,6,7,8,18,10,11,9,12,13,14,19,20,21,22/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;s10;;;s11s16s17;w14;s12s14;s13s14;d13;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;.8646,-5.5129,0;2.5996,-5.5129,0;.8646,-4.5077,0;2.5996,-4.5077,0;;0,2.0104,0;1.7321,-6.0104,0;1.7321,-4,0;0,-1,0;.866,-2.5,0;0,3.0104,0;2.7321,-7.7604,0;.7321,-7.7604,0;1.7321,-7.7604,0;0,-3,0;1.7321,-3,0;.866,-1.5,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4319,-5.7635,0;3.0322,-5.7635,0;.4308,-4.259,0;3.0333,-4.259,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.7321,-7.2604,0;2.7321,-8.2604,0;3.2321,-7.7604,0;.7321,-8.2604,0;.7321,-7.2604,0;.2321,-7.7604,0;1.7321,-8.2604,0;-.433,-2.75,0;2.1651,-2.75,0;1.299,-1.25,0;

Duplicates CHEMBL107394_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107394_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107394_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107394_s0_p0_t0.sdf

Formula	C₁₈H₂₁N₃O
MW	295.38
InChIKey	WDPXCMSDLIQGSR-IEJAXPBYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	4.4587
PSA	64.98
MR	91.4016
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.61623
PM7_Total_Energy_ev	-3348.15272
PM7_Electronic_Energy_ev	-24122.09825
PM7_Dipole_Debye	5.74586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.324
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	345.94
PM7_COSMO_Volue_cubic_ang	373.53
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	8.324
PM7_Energy_Gap_ev	7.508
PM7_Global_Hardness_ev	3.754
PM7_Global_Softness_ev	0.2663825253063399
PM7_Chemical_Potential_ev	-4.57
PM7_Electronigativity_ev	4.57
PM7_Back_Donation_Energy_ev	-0.9385
PM7_Electrophilicity_ev	2.781686201385189
OPENEYE_Name	~{N}-[~{N}-(4-isopropylphenyl)carbamimidoyl]-4-methyl-benzamide
SMILES	c1cc(ccc1C(=O)NC(=N)Nc2ccc(cc2)C(C)C)C
Canonical_SMILES	N=C(NC(=O)c1ccc(cc1)C)Nc1ccc(cc1)C(C)C
InChI	1/C18H21N3O/c1-12(2)14-8-10-16(11-9-14)20-18(19)21-17(22)15-6-4-13(3)5-7-15/h4-12H,1-3H3,(H3,19,20,21,22)/f/h19-21H
InChI_3D	1S/C18H21N3O/c1-12(2)14-8-10-16(11-9-14)20-18(19)21-17(22)15-6-4-13(3)5-7-15/h4-12H,1-3H3,(H3,19,20,21,22)
AuxInfo	1/1/N:16,17,15,3,4,1,2,5,6,7,8,18,10,11,9,12,13,14,19,20,21,22/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;s10;;;s11s16s17;w14;s12s14;s13s14;d13;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;.8646,-5.5129,0;2.5996,-5.5129,0;.8646,-4.5077,0;2.5996,-4.5077,0;;0,2.0104,0;1.7321,-6.0104,0;1.7321,-4,0;0,-1,0;.866,-2.5,0;0,3.0104,0;2.7321,-7.7604,0;.7321,-7.7604,0;1.7321,-7.7604,0;0,-3,0;1.7321,-3,0;.866,-1.5,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4319,-5.7635,0;3.0322,-5.7635,0;.4308,-4.259,0;3.0333,-4.259,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.7321,-7.2604,0;2.7321,-8.2604,0;3.2321,-7.7604,0;.7321,-8.2604,0;.7321,-7.2604,0;.2321,-7.7604,0;1.7321,-8.2604,0;-.433,-2.75,0;2.1651,-2.75,0;1.299,-1.25,0;
Duplicates	CHEMBL107394_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107394_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107394_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107394_s0_p0_t0.sdf