CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112132_s0_p0_t0 (13272)

Formula C₂₄H₂₇N₃O

MW 373.5

InChIKey MFXMTABKUMGGPF-PLJOYGPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.74

logP 6.3127

PSA 57.14

MR 118.531

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.31865

PM7_Total_Energy_ev -4165.03129

PM7_Electronic_Energy_ev -32474.57303

PM7_Dipole_Debye 2.94263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.443

PM7_LUMO_Energy_ev -0.175

PM7_COSMO_Area_square_ang 443.19

PM7_COSMO_Volue_cubic_ang 480.24

PM7_Electron_Affinity_ev 0.175

PM7_Ionization_Energy_ev 8.443

PM7_Energy_Gap_ev 8.268

PM7_Global_Hardness_ev 4.134

PM7_Global_Softness_ev 0.24189646831156264

PM7_Chemical_Potential_ev -4.309

PM7_Electronigativity_ev 4.309

PM7_Back_Donation_Energy_ev -1.0335

PM7_Electrophilicity_ev 2.2457040396710206

OPENEYE_Name 1-(4-benzyloxyphenyl)-3-(4-butylphenyl)guanidine

SMILES c1ccc(cc1)COc2ccc(cc2)NC(=N)Nc3ccc(cc3)CCCC

Canonical_SMILES CCCCc1ccc(cc1)NC(=N)Nc1ccc(cc1)OCc1ccccc1

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)/f/h25-27H

InChI_3D 1S/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)

AuxInfo 1/1/N:20,23,24,1,2,3,21,4,5,6,7,8,9,10,11,12,13,22,14,15,16,17,18,19,25,26,27,28/E:(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;s6d7;d4s5;s8d9;s10d11;s12d13;;;s14;s15;s20;s21s23;w19;s16s19;s17s19;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;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.2066,10.7785,0;3.4716,10.7785,0;5.2066,9.7733,0;3.4716,9.7733,0;2.61,4.5156,0;1.7425,6.0181,0;1.7395,4.013,0;.872,5.5155,0;4.3391,11.276,0;0,2.0104,0;4.3391,9.2656,0;2.6071,5.5156,0;.866,4.5104,0;3.4731,7.0156,0;4.3391,15.276,0;4.3391,12.276,0;0,3.0104,0;4.3391,14.276,0;4.3391,13.276,0;2.6071,7.5156,0;4.3391,7.5156,0;3.4731,6.0156,0;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;5.6393,11.0291,0;3.039,11.0291,0;5.6404,9.5246,0;3.0379,9.5246,0;3.0434,4.2662,0;1.7432,6.5181,0;1.7409,3.513,0;.4397,5.7668,0;3.8391,15.276,0;4.8391,15.276,0;4.3391,15.776,0;3.8391,12.276,0;4.8391,12.276,0;-.5,3.0104,0;.5,3.0104,0;4.8391,14.276,0;3.8391,14.276,0;3.8391,13.276,0;4.8391,13.276,0;2.6071,8.0156,0;4.7721,7.2656,0;3.9061,5.7656,0;

Duplicates CHEMBL112132_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112132_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112132_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112132_s0_p0_t0.sdf

Formula	C₂₄H₂₇N₃O
MW	373.5
InChIKey	MFXMTABKUMGGPF-PLJOYGPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.74
logP	6.3127
PSA	57.14
MR	118.531
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.31865
PM7_Total_Energy_ev	-4165.03129
PM7_Electronic_Energy_ev	-32474.57303
PM7_Dipole_Debye	2.94263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.443
PM7_LUMO_Energy_ev	-0.175
PM7_COSMO_Area_square_ang	443.19
PM7_COSMO_Volue_cubic_ang	480.24
PM7_Electron_Affinity_ev	0.175
PM7_Ionization_Energy_ev	8.443
PM7_Energy_Gap_ev	8.268
PM7_Global_Hardness_ev	4.134
PM7_Global_Softness_ev	0.24189646831156264
PM7_Chemical_Potential_ev	-4.309
PM7_Electronigativity_ev	4.309
PM7_Back_Donation_Energy_ev	-1.0335
PM7_Electrophilicity_ev	2.2457040396710206
OPENEYE_Name	1-(4-benzyloxyphenyl)-3-(4-butylphenyl)guanidine
SMILES	c1ccc(cc1)COc2ccc(cc2)NC(=N)Nc3ccc(cc3)CCCC
Canonical_SMILES	CCCCc1ccc(cc1)NC(=N)Nc1ccc(cc1)OCc1ccccc1
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)/f/h25-27H
InChI_3D	1S/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)
AuxInfo	1/1/N:20,23,24,1,2,3,21,4,5,6,7,8,9,10,11,12,13,22,14,15,16,17,18,19,25,26,27,28/E:(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;s6d7;d4s5;s8d9;s10d11;s12d13;;;s14;s15;s20;s21s23;w19;s16s19;s17s19;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;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.2066,10.7785,0;3.4716,10.7785,0;5.2066,9.7733,0;3.4716,9.7733,0;2.61,4.5156,0;1.7425,6.0181,0;1.7395,4.013,0;.872,5.5155,0;4.3391,11.276,0;0,2.0104,0;4.3391,9.2656,0;2.6071,5.5156,0;.866,4.5104,0;3.4731,7.0156,0;4.3391,15.276,0;4.3391,12.276,0;0,3.0104,0;4.3391,14.276,0;4.3391,13.276,0;2.6071,7.5156,0;4.3391,7.5156,0;3.4731,6.0156,0;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;5.6393,11.0291,0;3.039,11.0291,0;5.6404,9.5246,0;3.0379,9.5246,0;3.0434,4.2662,0;1.7432,6.5181,0;1.7409,3.513,0;.4397,5.7668,0;3.8391,15.276,0;4.8391,15.276,0;4.3391,15.776,0;3.8391,12.276,0;4.8391,12.276,0;-.5,3.0104,0;.5,3.0104,0;4.8391,14.276,0;3.8391,14.276,0;3.8391,13.276,0;4.8391,13.276,0;2.6071,8.0156,0;4.7721,7.2656,0;3.9061,5.7656,0;
Duplicates	CHEMBL112132_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112132_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112132_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112132_s0_p0_t0.sdf