CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105929_p0 (6188)

Formula C₁₈H₂₁N₃O

MW 295.38

InChIKey HAZYNDYPJCTQNO-WNVDMVQFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 4.5858

PSA 67.48

MR 90.4216

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.49676

PM7_Total_Energy_ev -3348.58324

PM7_Electronic_Energy_ev -25872.1934

PM7_Dipole_Debye 4.92679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev -0.725

PM7_COSMO_Area_square_ang 328.42

PM7_COSMO_Volue_cubic_ang 383.18

PM7_Electron_Affinity_ev 0.725

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -4.824

PM7_Electronigativity_ev 4.824

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 2.838616247865333

OPENEYE_Name ~{N}-[(~{Z})-~{N}'-(2-isopropylphenyl)carbamimidoyl]-4-methyl-benzamide

SMILES c1ccc(c(c1)C(C)C)N=C(N)NC(=O)c2ccc(cc2)C

Canonical_SMILES Cc1ccc(cc1)C(=O)N/C(=Nc1ccccc1C(C)C)/N

InChI 1/C18H21N3O/c1-12(2)15-6-4-5-7-16(15)20-18(19)21-17(22)14-10-8-13(3)9-11-14/h4-12H,1-3H3,(H3,19,20,21,22)/f/h21H,19H2

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

AuxInfo 1/1/N:16,17,15,1,2,5,8,6,7,3,4,18,10,9,11,12,13,14,20,19,21,22/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;s6d7;d5;d8s11;s9;;s10;;;s11s16s17;s12w14;s14;s13s14;d13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s20;s20;s21;/rC:;-.8675,.4975,0;-2.5996,7.2579,0;-.8646,7.2579,0;.8675,.4975,0;-2.5996,8.2631,0;-.8646,8.2631,0;-.8675,1.5027,0;-1.7321,6.7604,0;-1.7321,8.7708,0;.8675,1.5027,0;0,2.0104,0;-1.7321,5.7604,0;-.866,4.2604,0;-1.7321,9.7708,0;1.2376,2.8676,0;2.6025,2.4976,0;1.735,2.0001,0;0,3.7604,0;-1.7321,3.7604,0;-.866,5.2604,0;-2.5981,5.2604,0;0,-.5,0;-1.3001,.2469,0;-3.0322,7.0073,0;-.4319,7.0073,0;1.3001,.2469,0;-3.0333,8.5118,0;-.4308,8.5118,0;-1.3012,1.7514,0;-2.2321,9.7708,0;-1.2321,9.7708,0;-1.7321,10.2708,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.9837,1.5664,0;-2.1651,4.0104,0;-1.7321,3.2604,0;-.433,5.5104,0;

Duplicates CHEMBL105929_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105929_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105929_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105929_p0.sdf

Formula	C₁₈H₂₁N₃O
MW	295.38
InChIKey	HAZYNDYPJCTQNO-WNVDMVQFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	4.5858
PSA	67.48
MR	90.4216
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.49676
PM7_Total_Energy_ev	-3348.58324
PM7_Electronic_Energy_ev	-25872.1934
PM7_Dipole_Debye	4.92679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	-0.725
PM7_COSMO_Area_square_ang	328.42
PM7_COSMO_Volue_cubic_ang	383.18
PM7_Electron_Affinity_ev	0.725
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-4.824
PM7_Electronigativity_ev	4.824
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	2.838616247865333
OPENEYE_Name	~{N}-[(~{Z})-~{N}'-(2-isopropylphenyl)carbamimidoyl]-4-methyl-benzamide
SMILES	c1ccc(c(c1)C(C)C)N=C(N)NC(=O)c2ccc(cc2)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)N/C(=Nc1ccccc1C(C)C)/N
InChI	1/C18H21N3O/c1-12(2)15-6-4-5-7-16(15)20-18(19)21-17(22)14-10-8-13(3)9-11-14/h4-12H,1-3H3,(H3,19,20,21,22)/f/h21H,19H2
InChI_3D	1S/C18H21N3O/c1-12(2)15-6-4-5-7-16(15)20-18(19)21-17(22)14-10-8-13(3)9-11-14/h4-12H,1-3H3,(H3,19,20,21,22)
AuxInfo	1/1/N:16,17,15,1,2,5,8,6,7,3,4,18,10,9,11,12,13,14,20,19,21,22/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;s6d7;d5;d8s11;s9;;s10;;;s11s16s17;s12w14;s14;s13s14;d13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s20;s20;s21;/rC:;-.8675,.4975,0;-2.5996,7.2579,0;-.8646,7.2579,0;.8675,.4975,0;-2.5996,8.2631,0;-.8646,8.2631,0;-.8675,1.5027,0;-1.7321,6.7604,0;-1.7321,8.7708,0;.8675,1.5027,0;0,2.0104,0;-1.7321,5.7604,0;-.866,4.2604,0;-1.7321,9.7708,0;1.2376,2.8676,0;2.6025,2.4976,0;1.735,2.0001,0;0,3.7604,0;-1.7321,3.7604,0;-.866,5.2604,0;-2.5981,5.2604,0;0,-.5,0;-1.3001,.2469,0;-3.0322,7.0073,0;-.4319,7.0073,0;1.3001,.2469,0;-3.0333,8.5118,0;-.4308,8.5118,0;-1.3012,1.7514,0;-2.2321,9.7708,0;-1.2321,9.7708,0;-1.7321,10.2708,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.9837,1.5664,0;-2.1651,4.0104,0;-1.7321,3.2604,0;-.433,5.5104,0;
Duplicates	CHEMBL105929_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105929_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105929_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105929_p0.sdf