CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110164_s0_p0_t0 (10973)

Formula C₂₁H₂₇N₃O₄

MW 385.46

InChIKey HIIDJDRWZXTWHJ-JKZKCNJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 3.871

PSA 92.67

MR 109.022

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.73679

PM7_Total_Energy_ev -4681.90248

PM7_Electronic_Energy_ev -36119.07744

PM7_Dipole_Debye 8.08697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -0.91

PM7_COSMO_Area_square_ang 435.73

PM7_COSMO_Volue_cubic_ang 476.66

PM7_Electron_Affinity_ev 0.91

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 8.055

PM7_Global_Hardness_ev 4.0275

PM7_Global_Softness_ev 0.2482929857231533

PM7_Chemical_Potential_ev -4.9375

PM7_Electronigativity_ev 4.9375

PM7_Back_Donation_Energy_ev -1.006875

PM7_Electrophilicity_ev 3.0265557107386716

OPENEYE_Name 3,4,5-trimethoxy-~{N}-[~{N}-(4-phenylbutyl)carbamimidoyl]benzamide

SMILES c1ccc(cc1)CCCCNC(=N)NC(=O)c2cc(c(c(c2)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)NC(=N)NCCCCc1ccccc1

InChI 1/C21H27N3O4/c1-26-17-13-16(14-18(27-2)19(17)28-3)20(25)24-21(22)23-12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H3,22,23,24,25)/f/h22-24H

InChI_3D 1S/C21H27N3O4/c1-26-17-13-16(14-18(27-2)19(17)28-3)20(25)24-21(22)23-12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H3,22,23,24,25)

AuxInfo 1/1/N:15,16,17,1,2,3,19,20,4,5,18,21,6,7,9,8,10,11,12,13,14,22,24,23,25,26,27,28/E:(1,2)(5,6)(9,10)(13,14)(17,18)(26,27)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;d10s11;s8;;;;;s9;s18;s19;s20;w14;s13s14;s14s21;d13;s10s15;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.4975,2.4108,0;-5.4975,4.1458,0;-5,3.2783,0;0,2.0104,0;-6.5027,2.4108,0;-6.5027,4.1458,0;-7.0104,3.2783,0;-4,3.2783,0;-2.5,4.1444,0;-6.4976,.6788,0;-8.0001,5.0163,0;-8.5104,2.4123,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1,5.0104,0;-2,3.2783,0;-3.5,4.1444,0;-2,5.0104,0;-3.5,2.4123,0;-7.0001,1.5434,0;-7.0001,5.0133,0;-8.0104,3.2783,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2469,1.9782,0;-5.2469,4.5785,0;-6.0653,.9301,0;-6.9299,.4275,0;-6.2463,.2465,0;-8.0016,4.5163,0;-7.9987,5.5163,0;-8.5001,5.0178,0;-8.0774,2.1623,0;-8.9434,2.6623,0;-8.7604,1.9793,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,5.0104,0;0,5.5104,0;-1,4.5104,0;-1,5.5104,0;-1.5,3.2783,0;-3.75,4.5774,0;-2.25,5.4434,0;

Duplicates CHEMBL110164_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110164_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110164_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110164_s0_p0_t0.sdf

Formula	C₂₁H₂₇N₃O₄
MW	385.46
InChIKey	HIIDJDRWZXTWHJ-JKZKCNJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	3.871
PSA	92.67
MR	109.022
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.73679
PM7_Total_Energy_ev	-4681.90248
PM7_Electronic_Energy_ev	-36119.07744
PM7_Dipole_Debye	8.08697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-0.91
PM7_COSMO_Area_square_ang	435.73
PM7_COSMO_Volue_cubic_ang	476.66
PM7_Electron_Affinity_ev	0.91
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	8.055
PM7_Global_Hardness_ev	4.0275
PM7_Global_Softness_ev	0.2482929857231533
PM7_Chemical_Potential_ev	-4.9375
PM7_Electronigativity_ev	4.9375
PM7_Back_Donation_Energy_ev	-1.006875
PM7_Electrophilicity_ev	3.0265557107386716
OPENEYE_Name	3,4,5-trimethoxy-~{N}-[~{N}-(4-phenylbutyl)carbamimidoyl]benzamide
SMILES	c1ccc(cc1)CCCCNC(=N)NC(=O)c2cc(c(c(c2)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)NC(=N)NCCCCc1ccccc1
InChI	1/C21H27N3O4/c1-26-17-13-16(14-18(27-2)19(17)28-3)20(25)24-21(22)23-12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H3,22,23,24,25)/f/h22-24H
InChI_3D	1S/C21H27N3O4/c1-26-17-13-16(14-18(27-2)19(17)28-3)20(25)24-21(22)23-12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H3,22,23,24,25)
AuxInfo	1/1/N:15,16,17,1,2,3,19,20,4,5,18,21,6,7,9,8,10,11,12,13,14,22,24,23,25,26,27,28/E:(1,2)(5,6)(9,10)(13,14)(17,18)(26,27)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;d10s11;s8;;;;;s9;s18;s19;s20;w14;s13s14;s14s21;d13;s10s15;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.4975,2.4108,0;-5.4975,4.1458,0;-5,3.2783,0;0,2.0104,0;-6.5027,2.4108,0;-6.5027,4.1458,0;-7.0104,3.2783,0;-4,3.2783,0;-2.5,4.1444,0;-6.4976,.6788,0;-8.0001,5.0163,0;-8.5104,2.4123,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1,5.0104,0;-2,3.2783,0;-3.5,4.1444,0;-2,5.0104,0;-3.5,2.4123,0;-7.0001,1.5434,0;-7.0001,5.0133,0;-8.0104,3.2783,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2469,1.9782,0;-5.2469,4.5785,0;-6.0653,.9301,0;-6.9299,.4275,0;-6.2463,.2465,0;-8.0016,4.5163,0;-7.9987,5.5163,0;-8.5001,5.0178,0;-8.0774,2.1623,0;-8.9434,2.6623,0;-8.7604,1.9793,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,5.0104,0;0,5.5104,0;-1,4.5104,0;-1,5.5104,0;-1.5,3.2783,0;-3.75,4.5774,0;-2.25,5.4434,0;
Duplicates	CHEMBL110164_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110164_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110164_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110164_s0_p0_t0.sdf