CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108627_s0_p0_t1 (9245)

Formula C₂₀H₂₀N₃O

MW 318.4

InChIKey VPWXWSXUPGZSLH-IHWVNRDDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

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 3.66

logP 4.6983

PSA 78.97

MR 98.5593

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.60808

PM7_Total_Energy_ev -3574.05709

PM7_Electronic_Energy_ev -27409.62337

PM7_Dipole_Debye 9.09421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.301

PM7_LUMO_Energy_ev -4.161

PM7_COSMO_Area_square_ang 354.49

PM7_COSMO_Volue_cubic_ang 389.32

PM7_Electron_Affinity_ev 4.161

PM7_Ionization_Energy_ev 11.301

PM7_Energy_Gap_ev 7.14

PM7_Global_Hardness_ev 3.57

PM7_Global_Softness_ev 0.2801120448179272

PM7_Chemical_Potential_ev -7.731

PM7_Electronigativity_ev 7.731

PM7_Back_Donation_Energy_ev -0.8925

PM7_Electrophilicity_ev 8.370918907563025

OPENEYE_Name (~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(1-naphthylmethyl)ammonium

SMILES c1ccc2c(c1)cccc2C[NH+]=C(N)NC(=O)c3ccc(cc3)C

Canonical_SMILES N/C(=[NH]Cc1cccc2c1cccc2)/NC(=O)c1ccc(cc1)C

InChI 1/C20H19N3O/c1-14-9-11-16(12-10-14)19(24)23-20(21)22-13-17-7-4-6-15-5-2-3-8-18(15)17/h2-12H,13H2,1H3,(H3,21,22,23,24)/p+1/fC20H20N3O/h22-23H,21H2/q+1

InChI_3D 1S/C20H20N3O/c1-14-9-11-16(12-10-14)19(24)23-20(21)22-13-17-7-4-6-15-5-2-3-8-18(15)17/h2-12,22H,13,21H2,1H3,(H,23,24)/b22-20+

AuxInfo 1/1/N:19,1,2,3,4,6,9,5,10,11,7,8,20,15,12,14,16,13,17,18,21,23,22,24/E:(9,10)(11,12)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d7;s8;d4s6;d5s12;s7d8;s10d11;d9s13;s14;;s15;s16;s18;s17s18;w18s20;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.454,7.0122,0;1.719,7.0076,0;3.4735,1.0079,0;3.4513,8.0174,0;1.7163,8.0128,0;1.7371,0,0;1.7358,1.0057,0;2.5878,6.5124,0;2.5825,8.5228,0;2.6012,1.5124,0;2.5905,5.5124,0;1.7285,4.0101,0;2.5798,9.5228,0;2.5985,2.5124,0;.8638,3.5078,0;1.7258,5.0101,0;2.5959,3.5124,0;3.4579,5.0147,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.8873,6.7627,0;1.287,6.7558,0;3.9064,1.258,0;3.8844,8.2673,0;1.2819,8.2603,0;3.0798,9.5241,0;2.0798,9.5214,0;2.5785,10.0228,0;3.0985,2.5137,0;2.0985,2.5111,0;.4301,3.7566,0;.8651,3.0078,0;1.2921,5.2589,0;3.0282,3.7635,0;

Duplicates CHEMBL108627_s0_p0_t1;CHEMBL108627_s0_p7_t0;CHEMBL108627_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108627_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108627_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108627_s0_p0_t1.sdf

Formula	C₂₀H₂₀N₃O
MW	318.4
InChIKey	VPWXWSXUPGZSLH-IHWVNRDDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
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	3.66
logP	4.6983
PSA	78.97
MR	98.5593
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.60808
PM7_Total_Energy_ev	-3574.05709
PM7_Electronic_Energy_ev	-27409.62337
PM7_Dipole_Debye	9.09421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.301
PM7_LUMO_Energy_ev	-4.161
PM7_COSMO_Area_square_ang	354.49
PM7_COSMO_Volue_cubic_ang	389.32
PM7_Electron_Affinity_ev	4.161
PM7_Ionization_Energy_ev	11.301
PM7_Energy_Gap_ev	7.14
PM7_Global_Hardness_ev	3.57
PM7_Global_Softness_ev	0.2801120448179272
PM7_Chemical_Potential_ev	-7.731
PM7_Electronigativity_ev	7.731
PM7_Back_Donation_Energy_ev	-0.8925
PM7_Electrophilicity_ev	8.370918907563025
OPENEYE_Name	(~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(1-naphthylmethyl)ammonium
SMILES	c1ccc2c(c1)cccc2C[NH+]=C(N)NC(=O)c3ccc(cc3)C
Canonical_SMILES	N/C(=[NH]Cc1cccc2c1cccc2)/NC(=O)c1ccc(cc1)C
InChI	1/C20H19N3O/c1-14-9-11-16(12-10-14)19(24)23-20(21)22-13-17-7-4-6-15-5-2-3-8-18(15)17/h2-12H,13H2,1H3,(H3,21,22,23,24)/p+1/fC20H20N3O/h22-23H,21H2/q+1
InChI_3D	1S/C20H20N3O/c1-14-9-11-16(12-10-14)19(24)23-20(21)22-13-17-7-4-6-15-5-2-3-8-18(15)17/h2-12,22H,13,21H2,1H3,(H,23,24)/b22-20+
AuxInfo	1/1/N:19,1,2,3,4,6,9,5,10,11,7,8,20,15,12,14,16,13,17,18,21,23,22,24/E:(9,10)(11,12)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d7;s8;d4s6;d5s12;s7d8;s10d11;d9s13;s14;;s15;s16;s18;s17s18;w18s20;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.454,7.0122,0;1.719,7.0076,0;3.4735,1.0079,0;3.4513,8.0174,0;1.7163,8.0128,0;1.7371,0,0;1.7358,1.0057,0;2.5878,6.5124,0;2.5825,8.5228,0;2.6012,1.5124,0;2.5905,5.5124,0;1.7285,4.0101,0;2.5798,9.5228,0;2.5985,2.5124,0;.8638,3.5078,0;1.7258,5.0101,0;2.5959,3.5124,0;3.4579,5.0147,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.8873,6.7627,0;1.287,6.7558,0;3.9064,1.258,0;3.8844,8.2673,0;1.2819,8.2603,0;3.0798,9.5241,0;2.0798,9.5214,0;2.5785,10.0228,0;3.0985,2.5137,0;2.0985,2.5111,0;.4301,3.7566,0;.8651,3.0078,0;1.2921,5.2589,0;3.0282,3.7635,0;
Duplicates	CHEMBL108627_s0_p0_t1;CHEMBL108627_s0_p7_t0;CHEMBL108627_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108627_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108627_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108627_s0_p0_t1.sdf