CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112132_s0_p0_t1 (13273)

Formula C₂₄H₂₈N₃O

MW 374.5

InChIKey MFXMTABKUMGGPF-QUOCFWPNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.06

logP 6.654

PSA 71.13

MR 118.514

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.48171

PM7_Total_Energy_ev -4173.09229

PM7_Electronic_Energy_ev -32950.47751

PM7_Dipole_Debye 6.28607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.593

PM7_LUMO_Energy_ev -4.222

PM7_COSMO_Area_square_ang 443.46

PM7_COSMO_Volue_cubic_ang 478.9

PM7_Electron_Affinity_ev 4.222

PM7_Ionization_Energy_ev 11.593

PM7_Energy_Gap_ev 7.371

PM7_Global_Hardness_ev 3.6855

PM7_Global_Softness_ev 0.271333604666938

PM7_Chemical_Potential_ev -7.9075

PM7_Electronigativity_ev 7.9075

PM7_Back_Donation_Energy_ev -0.921375

PM7_Electrophilicity_ev 8.483049280965947

OPENEYE_Name (~{E})-[amino-(4-benzyloxyanilino)methylene]-(4-butylphenyl)ammonium

SMILES c1ccc(cc1)COc2ccc(cc2)NC(=[NH+]c3ccc(cc3)CCCC)N

Canonical_SMILES CCCCc1ccc(cc1)/[NH]=C(/Nc1ccc(cc1)OCc1ccccc1)N

InChI 1/C24H27N3O/c1-2-3-7-19-10-12-21(13-11-19)26-24(25)27-22-14-16-23(17-15-22)28-18-20-8-5-4-6-9-20/h4-6,8-17H,2-3,7,18H2,1H3,(H3,25,26,27)/p+1/fC24H28N3O/h26-27H,25H2/q+1

InChI_3D 1S/C24H28N3O/c1-2-3-7-19-10-12-21(13-11-19)26-24(25)27-22-14-16-23(17-15-22)28-18-20-8-5-4-6-9-20/h4-6,8-17,26-27H,2-3,7,18,25H2,1H3/b26-24+

AuxInfo 1/1/N:20,23,24,1,2,3,21,4,5,6,7,10,11,8,9,12,13,22,14,15,17,16,18,19,25,27,26,28/E:(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;s6d7;d4s5;s8d9;s10d11;s12d13;;;s14;s15;s20;s21s23;s19;s16s19;s17w19;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.7707,11.5285,0;-6.5057,11.5285,0;-3.2595,4.8906,0;-2.392,6.3931,0;-4.7707,10.5233,0;-6.5057,10.5233,0;-2.389,4.388,0;-1.5215,5.8905,0;-5.6382,12.026,0;0,2.0104,0;-3.2566,5.8906,0;-5.6382,10.0156,0;-1.5155,4.8854,0;-4.7721,7.7656,0;-5.6382,16.026,0;-5.6382,13.026,0;0,3.0104,0;-5.6382,15.026,0;-5.6382,14.026,0;-3.9061,8.2656,0;-4.7721,6.7656,0;-5.6382,8.2656,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.338,11.7791,0;-6.9383,11.7791,0;-3.6929,4.6412,0;-2.3927,6.8931,0;-4.3369,10.2746,0;-6.9394,10.2746,0;-2.3905,3.888,0;-1.0892,6.1418,0;-6.1382,16.026,0;-5.1382,16.026,0;-5.6382,16.526,0;-6.1382,13.026,0;-5.1382,13.026,0;.5,3.0104,0;-.5,3.0104,0;-5.1382,15.026,0;-6.1382,15.026,0;-6.1382,14.026,0;-5.1382,14.026,0;-3.9061,8.7656,0;-3.4731,8.0156,0;-5.2052,6.5156,0;-6.0712,8.0156,0;

Duplicates CHEMBL112132_s0_p0_t1;CHEMBL112132_s0_p7_t0;CHEMBL112132_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112132_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112132_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112132_s0_p0_t1.sdf

Formula	C₂₄H₂₈N₃O
MW	374.5
InChIKey	MFXMTABKUMGGPF-QUOCFWPNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.06
logP	6.654
PSA	71.13
MR	118.514
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.48171
PM7_Total_Energy_ev	-4173.09229
PM7_Electronic_Energy_ev	-32950.47751
PM7_Dipole_Debye	6.28607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.593
PM7_LUMO_Energy_ev	-4.222
PM7_COSMO_Area_square_ang	443.46
PM7_COSMO_Volue_cubic_ang	478.9
PM7_Electron_Affinity_ev	4.222
PM7_Ionization_Energy_ev	11.593
PM7_Energy_Gap_ev	7.371
PM7_Global_Hardness_ev	3.6855
PM7_Global_Softness_ev	0.271333604666938
PM7_Chemical_Potential_ev	-7.9075
PM7_Electronigativity_ev	7.9075
PM7_Back_Donation_Energy_ev	-0.921375
PM7_Electrophilicity_ev	8.483049280965947
OPENEYE_Name	(~{E})-[amino-(4-benzyloxyanilino)methylene]-(4-butylphenyl)ammonium
SMILES	c1ccc(cc1)COc2ccc(cc2)NC(=[NH+]c3ccc(cc3)CCCC)N
Canonical_SMILES	CCCCc1ccc(cc1)/[NH]=C(/Nc1ccc(cc1)OCc1ccccc1)N
InChI	1/C24H27N3O/c1-2-3-7-19-10-12-21(13-11-19)26-24(25)27-22-14-16-23(17-15-22)28-18-20-8-5-4-6-9-20/h4-6,8-17H,2-3,7,18H2,1H3,(H3,25,26,27)/p+1/fC24H28N3O/h26-27H,25H2/q+1
InChI_3D	1S/C24H28N3O/c1-2-3-7-19-10-12-21(13-11-19)26-24(25)27-22-14-16-23(17-15-22)28-18-20-8-5-4-6-9-20/h4-6,8-17,26-27H,2-3,7,18,25H2,1H3/b26-24+
AuxInfo	1/1/N:20,23,24,1,2,3,21,4,5,6,7,10,11,8,9,12,13,22,14,15,17,16,18,19,25,27,26,28/E:(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;s6d7;d4s5;s8d9;s10d11;s12d13;;;s14;s15;s20;s21s23;s19;s16s19;s17w19;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.7707,11.5285,0;-6.5057,11.5285,0;-3.2595,4.8906,0;-2.392,6.3931,0;-4.7707,10.5233,0;-6.5057,10.5233,0;-2.389,4.388,0;-1.5215,5.8905,0;-5.6382,12.026,0;0,2.0104,0;-3.2566,5.8906,0;-5.6382,10.0156,0;-1.5155,4.8854,0;-4.7721,7.7656,0;-5.6382,16.026,0;-5.6382,13.026,0;0,3.0104,0;-5.6382,15.026,0;-5.6382,14.026,0;-3.9061,8.2656,0;-4.7721,6.7656,0;-5.6382,8.2656,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.338,11.7791,0;-6.9383,11.7791,0;-3.6929,4.6412,0;-2.3927,6.8931,0;-4.3369,10.2746,0;-6.9394,10.2746,0;-2.3905,3.888,0;-1.0892,6.1418,0;-6.1382,16.026,0;-5.1382,16.026,0;-5.6382,16.526,0;-6.1382,13.026,0;-5.1382,13.026,0;.5,3.0104,0;-.5,3.0104,0;-5.1382,15.026,0;-6.1382,15.026,0;-6.1382,14.026,0;-5.1382,14.026,0;-3.9061,8.7656,0;-3.4731,8.0156,0;-5.2052,6.5156,0;-6.0712,8.0156,0;
Duplicates	CHEMBL112132_s0_p0_t1;CHEMBL112132_s0_p7_t0;CHEMBL112132_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112132_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112132_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112132_s0_p0_t1.sdf