CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108728_s0_p0_t1 (9350)

Formula C₁₉H₂₄N₃O

MW 310.42

InChIKey ZMCQZPKNRTZLPM-FMCAVVFKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.3678

PSA 78.97

MR 95.4743

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.73458

PM7_Total_Energy_ev -3505.8428

PM7_Electronic_Energy_ev -26470.67478

PM7_Dipole_Debye 13.02486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.388

PM7_LUMO_Energy_ev -4.339

PM7_COSMO_Area_square_ang 371.18

PM7_COSMO_Volue_cubic_ang 399.64

PM7_Electron_Affinity_ev 4.339

PM7_Ionization_Energy_ev 11.388

PM7_Energy_Gap_ev 7.049

PM7_Global_Hardness_ev 3.5245

PM7_Global_Softness_ev 0.2837281883955171

PM7_Chemical_Potential_ev -7.8635

PM7_Electronigativity_ev 7.8635

PM7_Back_Donation_Energy_ev -0.881125

PM7_Electrophilicity_ev 8.77211409419776

OPENEYE_Name (~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(4-phenylbutyl)ammonium

SMILES c1ccc(cc1)CCCC[NH+]=C(N)NC(=O)c2ccc(cc2)C

Canonical_SMILES Cc1ccc(cc1)C(=O)N/C(=[NH]/CCCCc1ccccc1)/N

InChI 1/C19H23N3O/c1-15-10-12-17(13-11-15)18(23)22-19(20)21-14-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,10-13H,5-6,9,14H2,1H3,(H3,20,21,22,23)/p+1/fC19H24N3O/h21-22H,20H2/q+1

InChI_3D 1S/C19H24N3O/c1-15-10-12-17(13-11-15)18(23)22-19(20)21-14-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,10-13,21H,5-6,9,14,20H2,1H3,(H,22,23)/b21-19+

AuxInfo 1/1/N:15,1,2,3,17,18,6,7,16,8,9,4,5,19,11,12,10,13,14,20,22,21,23/E:(3,4)(7,8)(10,11)(12,13)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;s11;s12;s16;s17;s18;s14;s13s14;w14s19;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-7.4975,3.8779,0;-7.4975,2.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-8.5027,3.8779,0;-8.5027,2.1429,0;-7,3.0104,0;-9.0104,3.0104,0;0,2.0104,0;-6,3.0104,0;-4.5,2.1444,0;-10.0104,3.0104,0;0,3.0104,0;-1,3.0104,0;-2,3.0104,0;-3,3.0104,0;-4,1.2783,0;-5.5,2.1444,0;-4,3.0104,0;-5.5,3.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-7.2469,4.3105,0;-7.2469,1.7102,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.7514,4.3116,0;-8.7514,1.7091,0;-10.0104,3.5104,0;-10.0104,2.5104,0;-10.5104,3.0104,0;0,3.5104,0;.5,3.0104,0;-1,3.5104,0;-1,2.5104,0;-2,3.5104,0;-2,2.5104,0;-3,3.5104,0;-3,2.5104,0;-4.25,.8453,0;-3.5,1.2783,0;-5.75,1.7114,0;-4.25,3.4434,0;

Duplicates CHEMBL108728_s0_p0_t1;CHEMBL108728_s0_p7_t0;CHEMBL108728_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108728_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108728_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108728_s0_p0_t1.sdf

Formula	C₁₉H₂₄N₃O
MW	310.42
InChIKey	ZMCQZPKNRTZLPM-FMCAVVFKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.3678
PSA	78.97
MR	95.4743
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.73458
PM7_Total_Energy_ev	-3505.8428
PM7_Electronic_Energy_ev	-26470.67478
PM7_Dipole_Debye	13.02486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.388
PM7_LUMO_Energy_ev	-4.339
PM7_COSMO_Area_square_ang	371.18
PM7_COSMO_Volue_cubic_ang	399.64
PM7_Electron_Affinity_ev	4.339
PM7_Ionization_Energy_ev	11.388
PM7_Energy_Gap_ev	7.049
PM7_Global_Hardness_ev	3.5245
PM7_Global_Softness_ev	0.2837281883955171
PM7_Chemical_Potential_ev	-7.8635
PM7_Electronigativity_ev	7.8635
PM7_Back_Donation_Energy_ev	-0.881125
PM7_Electrophilicity_ev	8.77211409419776
OPENEYE_Name	(~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(4-phenylbutyl)ammonium
SMILES	c1ccc(cc1)CCCC[NH+]=C(N)NC(=O)c2ccc(cc2)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)N/C(=[NH]/CCCCc1ccccc1)/N
InChI	1/C19H23N3O/c1-15-10-12-17(13-11-15)18(23)22-19(20)21-14-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,10-13H,5-6,9,14H2,1H3,(H3,20,21,22,23)/p+1/fC19H24N3O/h21-22H,20H2/q+1
InChI_3D	1S/C19H24N3O/c1-15-10-12-17(13-11-15)18(23)22-19(20)21-14-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,10-13,21H,5-6,9,14,20H2,1H3,(H,22,23)/b21-19+
AuxInfo	1/1/N:15,1,2,3,17,18,6,7,16,8,9,4,5,19,11,12,10,13,14,20,22,21,23/E:(3,4)(7,8)(10,11)(12,13)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;s11;s12;s16;s17;s18;s14;s13s14;w14s19;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-7.4975,3.8779,0;-7.4975,2.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-8.5027,3.8779,0;-8.5027,2.1429,0;-7,3.0104,0;-9.0104,3.0104,0;0,2.0104,0;-6,3.0104,0;-4.5,2.1444,0;-10.0104,3.0104,0;0,3.0104,0;-1,3.0104,0;-2,3.0104,0;-3,3.0104,0;-4,1.2783,0;-5.5,2.1444,0;-4,3.0104,0;-5.5,3.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-7.2469,4.3105,0;-7.2469,1.7102,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.7514,4.3116,0;-8.7514,1.7091,0;-10.0104,3.5104,0;-10.0104,2.5104,0;-10.5104,3.0104,0;0,3.5104,0;.5,3.0104,0;-1,3.5104,0;-1,2.5104,0;-2,3.5104,0;-2,2.5104,0;-3,3.5104,0;-3,2.5104,0;-4.25,.8453,0;-3.5,1.2783,0;-5.75,1.7114,0;-4.25,3.4434,0;
Duplicates	CHEMBL108728_s0_p0_t1;CHEMBL108728_s0_p7_t0;CHEMBL108728_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108728_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108728_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108728_s0_p0_t1.sdf