CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110634 (11502)

Formula C₂₁H₂₆N₂O₃

MW 354.45

InChIKey PBDRPBFECGUOAU-HRCHMLQTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 5.1189

PSA 92.42

MR 104.077

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.50155

PM7_Total_Energy_ev -4190.21581

PM7_Electronic_Energy_ev -30576.84596

PM7_Dipole_Debye 4.74937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev 0.05

PM7_COSMO_Area_square_ang 418.22

PM7_COSMO_Volue_cubic_ang 452.64

PM7_Electron_Affinity_ev -0.05

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 8.825

PM7_Global_Hardness_ev 4.4125

PM7_Global_Softness_ev 0.22662889518413598

PM7_Chemical_Potential_ev -4.3625

PM7_Electronigativity_ev 4.3625

PM7_Back_Donation_Energy_ev -1.103125

PM7_Electrophilicity_ev 2.15653328611898

OPENEYE_Name 7-[4-[(4-ureidophenyl)methyl]phenyl]heptanoic acid

SMILES c1cc(ccc1Cc2ccc(cc2)NC(=O)N)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1ccc(cc1)Cc1ccc(cc1)NC(=O)N

InChI 1/C21H26N2O3/c22-21(26)23-19-13-11-18(12-14-19)15-17-9-7-16(8-10-17)5-3-1-2-4-6-20(24)25/h7-14H,1-6,15H2,(H,24,25)(H3,22,23,26)/f/h23-24H,22H2

InChI_3D 1S/C21H26N2O3/c22-21(26)23-19-13-11-18(12-14-19)15-17-9-7-16(8-10-17)5-3-1-2-4-6-20(24)25/h7-14H,1-6,15H2,(H,24,25)(H3,22,23,26)

AuxInfo 1/1/N:20,21,18,19,16,17,3,4,1,2,5,6,7,8,15,11,9,10,12,13,14,22,23,24,26,25/E:(7,8)(9,10)(11,12)(13,14)(24,25)/F:20,21,18,19,16,17,3,4,1,2,5,6,7,8,15,11,9,10,12,13,14,22,23,26,24,25/E:(7,8)(9,10)(11,12)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;s9s10;s11;s13;s16;s17;s18;s19s20;s14;s12s14;d13;d14;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.4975,0;-.8675,-2.4975,0;.8675,-3.5027,0;-.8675,-3.5027,0;;0,-2,0;0,2.0104,0;0,-4.0104,0;0,9.0104,0;.866,-5.5104,0;0,-1,0;0,3.0104,0;0,8.0104,0;0,4.0104,0;0,7.0104,0;0,5.0104,0;0,6.0104,0;.866,-6.5104,0;0,-5.0104,0;.866,9.5104,0;1.7321,-5.0104,0;-.866,9.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;1.3012,-3.7514,0;-1.3012,-3.7514,0;.5,-1,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;.433,-6.7604,0;1.299,-6.7604,0;-.433,-5.2604,0;-.866,10.0104,0;

Duplicates CHEMBL110634

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110634.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110634.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110634.sdf

Formula	C₂₁H₂₆N₂O₃
MW	354.45
InChIKey	PBDRPBFECGUOAU-HRCHMLQTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	5.1189
PSA	92.42
MR	104.077
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.50155
PM7_Total_Energy_ev	-4190.21581
PM7_Electronic_Energy_ev	-30576.84596
PM7_Dipole_Debye	4.74937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	0.05
PM7_COSMO_Area_square_ang	418.22
PM7_COSMO_Volue_cubic_ang	452.64
PM7_Electron_Affinity_ev	-0.05
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	8.825
PM7_Global_Hardness_ev	4.4125
PM7_Global_Softness_ev	0.22662889518413598
PM7_Chemical_Potential_ev	-4.3625
PM7_Electronigativity_ev	4.3625
PM7_Back_Donation_Energy_ev	-1.103125
PM7_Electrophilicity_ev	2.15653328611898
OPENEYE_Name	7-[4-[(4-ureidophenyl)methyl]phenyl]heptanoic acid
SMILES	c1cc(ccc1Cc2ccc(cc2)NC(=O)N)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccc(cc1)Cc1ccc(cc1)NC(=O)N
InChI	1/C21H26N2O3/c22-21(26)23-19-13-11-18(12-14-19)15-17-9-7-16(8-10-17)5-3-1-2-4-6-20(24)25/h7-14H,1-6,15H2,(H,24,25)(H3,22,23,26)/f/h23-24H,22H2
InChI_3D	1S/C21H26N2O3/c22-21(26)23-19-13-11-18(12-14-19)15-17-9-7-16(8-10-17)5-3-1-2-4-6-20(24)25/h7-14H,1-6,15H2,(H,24,25)(H3,22,23,26)
AuxInfo	1/1/N:20,21,18,19,16,17,3,4,1,2,5,6,7,8,15,11,9,10,12,13,14,22,23,24,26,25/E:(7,8)(9,10)(11,12)(13,14)(24,25)/F:20,21,18,19,16,17,3,4,1,2,5,6,7,8,15,11,9,10,12,13,14,22,23,26,24,25/E:(7,8)(9,10)(11,12)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;s9s10;s11;s13;s16;s17;s18;s19s20;s14;s12s14;d13;d14;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.4975,0;-.8675,-2.4975,0;.8675,-3.5027,0;-.8675,-3.5027,0;;0,-2,0;0,2.0104,0;0,-4.0104,0;0,9.0104,0;.866,-5.5104,0;0,-1,0;0,3.0104,0;0,8.0104,0;0,4.0104,0;0,7.0104,0;0,5.0104,0;0,6.0104,0;.866,-6.5104,0;0,-5.0104,0;.866,9.5104,0;1.7321,-5.0104,0;-.866,9.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;1.3012,-3.7514,0;-1.3012,-3.7514,0;.5,-1,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;.433,-6.7604,0;1.299,-6.7604,0;-.433,-5.2604,0;-.866,10.0104,0;
Duplicates	CHEMBL110634
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110634.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110634.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110634.sdf