CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101400_m1_p7_t0 (1476)

Formula C₁₈H₂₉N₄O₂

MW 333.45

InChIKey FXHOHLAGJWHHIN-RPZNMQHENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 3.772

PSA 100.23

MR 98.876

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.04098

PM7_Total_Energy_ev -3932.28131

PM7_Electronic_Energy_ev -32579.21842

PM7_Dipole_Debye 8.79248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.528

PM7_LUMO_Energy_ev -2.878

PM7_COSMO_Area_square_ang 378.28

PM7_COSMO_Volue_cubic_ang 437.46

PM7_Electron_Affinity_ev 2.878

PM7_Ionization_Energy_ev 11.528

PM7_Energy_Gap_ev 8.65

PM7_Global_Hardness_ev 4.325

PM7_Global_Softness_ev 0.23121387283236994

PM7_Chemical_Potential_ev -7.203

PM7_Electronigativity_ev 7.203

PM7_Back_Donation_Energy_ev -1.08125

PM7_Electrophilicity_ev 5.998058843930636

OPENEYE_Name (~{E})-[amino-(3-methylbut-2-enylamino)methylene]-[4-[(4-methoxybenzoyl)amino]butyl]ammonium

SMILES c1cc(ccc1C(=O)NCCCC[NH+]=C(N)NCC=C(C)C)OC

Canonical_SMILES COc1ccc(cc1)C(=O)NCCCC/[NH]=C(/NCC=C(C)C)N

InChI 1/C18H28N4O2/c1-14(2)10-13-22-18(19)21-12-5-4-11-20-17(23)15-6-8-16(24-3)9-7-15/h6-10H,4-5,11-13H2,1-3H3,(H,20,23)(H3,19,21,22)/p+1/fC18H29N4O2/h20-22H,19H2/q+1

InChI_3D 1S/C18H29N4O2/c1-14(2)10-13-22-18(19)21-12-5-4-11-20-17(23)15-6-8-16(24-3)9-7-15/h6-10,21-22H,4-5,11-13,19H2,1-3H3,(H,20,23)/b21-18+

AuxInfo 1/1/N:11,12,13,16,15,1,2,3,4,7,18,17,14,9,5,6,8,10,20,21,19,22,23,24/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;d7;;s9;s9;;s7;;s15;s15;s16;w10s17;s10;s8s18;s10s14;d8;s6s13;s1;s2;s3;s4;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;s22;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.732,-9,0;0,-1,0;-1.732,-10,0;0,-7,0;-2.5981,-10.5,0;-.866,-10.5,0;-.866,3.5104,0;-.866,-8.5,0;-.866,-4.5,0;-.866,-3.5,0;-.866,-5.5,0;-.866,-2.5,0;-.866,-6.5,0;.866,-6.5,0;-.866,-1.5,0;0,-8,0;.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,-8.75,0;-2.8481,-10.067,0;-2.3481,-10.933,0;-3.0311,-10.75,0;-1.116,-10.933,0;-.616,-10.067,0;-.433,-10.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-1.116,-8.067,0;-.616,-8.933,0;-1.366,-4.5,0;-.366,-4.5,0;-.366,-3.5,0;-1.366,-3.5,0;-1.366,-5.5,0;-.366,-5.5,0;-.366,-2.5,0;-1.366,-2.5,0;.866,-6,0;1.299,-6.75,0;-1.299,-1.25,0;.433,-8.25,0;-1.299,-6.75,0;

Duplicates CHEMBL101400_m1_p7_t0;CHEMBL1179819_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101400_m1_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101400_m1_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101400_m1_p7_t0.sdf

Formula	C₁₈H₂₉N₄O₂
MW	333.45
InChIKey	FXHOHLAGJWHHIN-RPZNMQHENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	3.772
PSA	100.23
MR	98.876
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.04098
PM7_Total_Energy_ev	-3932.28131
PM7_Electronic_Energy_ev	-32579.21842
PM7_Dipole_Debye	8.79248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.528
PM7_LUMO_Energy_ev	-2.878
PM7_COSMO_Area_square_ang	378.28
PM7_COSMO_Volue_cubic_ang	437.46
PM7_Electron_Affinity_ev	2.878
PM7_Ionization_Energy_ev	11.528
PM7_Energy_Gap_ev	8.65
PM7_Global_Hardness_ev	4.325
PM7_Global_Softness_ev	0.23121387283236994
PM7_Chemical_Potential_ev	-7.203
PM7_Electronigativity_ev	7.203
PM7_Back_Donation_Energy_ev	-1.08125
PM7_Electrophilicity_ev	5.998058843930636
OPENEYE_Name	(~{E})-[amino-(3-methylbut-2-enylamino)methylene]-[4-[(4-methoxybenzoyl)amino]butyl]ammonium
SMILES	c1cc(ccc1C(=O)NCCCC[NH+]=C(N)NCC=C(C)C)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)NCCCC/[NH]=C(/NCC=C(C)C)N
InChI	1/C18H28N4O2/c1-14(2)10-13-22-18(19)21-12-5-4-11-20-17(23)15-6-8-16(24-3)9-7-15/h6-10H,4-5,11-13H2,1-3H3,(H,20,23)(H3,19,21,22)/p+1/fC18H29N4O2/h20-22H,19H2/q+1
InChI_3D	1S/C18H29N4O2/c1-14(2)10-13-22-18(19)21-12-5-4-11-20-17(23)15-6-8-16(24-3)9-7-15/h6-10,21-22H,4-5,11-13,19H2,1-3H3,(H,20,23)/b21-18+
AuxInfo	1/1/N:11,12,13,16,15,1,2,3,4,7,18,17,14,9,5,6,8,10,20,21,19,22,23,24/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;d7;;s9;s9;;s7;;s15;s15;s16;w10s17;s10;s8s18;s10s14;d8;s6s13;s1;s2;s3;s4;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;s22;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.732,-9,0;0,-1,0;-1.732,-10,0;0,-7,0;-2.5981,-10.5,0;-.866,-10.5,0;-.866,3.5104,0;-.866,-8.5,0;-.866,-4.5,0;-.866,-3.5,0;-.866,-5.5,0;-.866,-2.5,0;-.866,-6.5,0;.866,-6.5,0;-.866,-1.5,0;0,-8,0;.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,-8.75,0;-2.8481,-10.067,0;-2.3481,-10.933,0;-3.0311,-10.75,0;-1.116,-10.933,0;-.616,-10.067,0;-.433,-10.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-1.116,-8.067,0;-.616,-8.933,0;-1.366,-4.5,0;-.366,-4.5,0;-.366,-3.5,0;-1.366,-3.5,0;-1.366,-5.5,0;-.366,-5.5,0;-.366,-2.5,0;-1.366,-2.5,0;.866,-6,0;1.299,-6.75,0;-1.299,-1.25,0;.433,-8.25,0;-1.299,-6.75,0;
Duplicates	CHEMBL101400_m1_p7_t0;CHEMBL1179819_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101400_m1_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101400_m1_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101400_m1_p7_t0.sdf