CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100925 (973)

Formula C₂₁H₂₀N₄O₃

MW 376.41

InChIKey RUMZIRSAOXCPII-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 4.3876

PSA 106.34

MR 106.398

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.58563

PM7_Total_Energy_ev -4479.84089

PM7_Electronic_Energy_ev -33205.03168

PM7_Dipole_Debye 5.41758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.026

PM7_LUMO_Energy_ev -0.712

PM7_COSMO_Area_square_ang 413.23

PM7_COSMO_Volue_cubic_ang 445.16

PM7_Electron_Affinity_ev 0.712

PM7_Ionization_Energy_ev 8.026

PM7_Energy_Gap_ev 7.314

PM7_Global_Hardness_ev 3.657

PM7_Global_Softness_ev 0.27344818156959255

PM7_Chemical_Potential_ev -4.369

PM7_Electronigativity_ev 4.369

PM7_Back_Donation_Energy_ev -0.91425

PM7_Electrophilicity_ev 2.609811457478808

OPENEYE_Name 3-pyridylmethyl ~{N}-[[4-[(4-aminophenyl)carbamoyl]phenyl]methyl]carbamate

SMILES c1cc(cnc1)COC(=O)NCc2ccc(cc2)C(=O)Nc3ccc(cc3)N

Canonical_SMILES O=C(OCc1cccnc1)NCc1ccc(cc1)C(=O)Nc1ccc(cc1)N

InChI 1/C21H20N4O3/c22-18-7-9-19(10-8-18)25-20(26)17-5-3-15(4-6-17)13-24-21(27)28-14-16-2-1-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)/f/h24-25H

InChI_3D 1S/C21H20N4O3/c22-18-7-9-19(10-8-18)25-20(26)17-5-3-15(4-6-17)13-24-21(27)28-14-16-2-1-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)

AuxInfo 1/1/N:1,4,5,6,2,3,7,8,9,10,11,12,20,21,14,15,13,16,17,18,19,23,22,25,24,26,27,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s8;s1;;s2d3;s5d6;s4d12;s7d8;s9d10;s13;;s14;s15;d11s12;s16;s17s18;s19s20;d18;d19;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s23;s23;s24;s25;/rC:-.8675,.4975,0;7.8076,.4926,0;6.9423,1.9964,0;;6.9364,-.0087,0;6.071,1.4951,0;11.2851,3.4928,0;10.4198,4.9966,0;10.4138,2.9914,0;9.5485,4.4952,0;-.8675,1.5027,0;.8675,1.5027,0;7.8062,1.4926,0;6.0636,.49,0;.8675,.4975,0;11.2836,4.4928,0;9.5411,3.4901,0;8.6729,1.9914,0;3.4648,-.0063,0;5.1969,-.0088,0;1.7328,-.0038,0;0,2.0104,0;12.1504,4.9915,0;8.6744,2.9914,0;4.3301,-.5075,0;9.5382,1.4901,0;3.4663,.9937,0;2.5981,-.505,0;-1.3001,.2469,0;8.2406,.2426,0;6.9437,2.4964,0;0,-.5,0;6.9371,-.5087,0;5.6391,1.747,0;11.7181,3.2428,0;10.4212,5.4966,0;10.4146,2.4914,0;9.1166,4.7471,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4463,-.4422,0;4.9475,.4246,0;1.9834,.4289,0;1.4822,-.4364,0;12.1511,5.4915,0;12.583,4.7409,0;8.2417,3.242,0;4.3294,-1.0075,0;

Duplicates CHEMBL100925

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100925.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100925.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100925.sdf

Formula	C₂₁H₂₀N₄O₃
MW	376.41
InChIKey	RUMZIRSAOXCPII-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	4.3876
PSA	106.34
MR	106.398
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.58563
PM7_Total_Energy_ev	-4479.84089
PM7_Electronic_Energy_ev	-33205.03168
PM7_Dipole_Debye	5.41758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.026
PM7_LUMO_Energy_ev	-0.712
PM7_COSMO_Area_square_ang	413.23
PM7_COSMO_Volue_cubic_ang	445.16
PM7_Electron_Affinity_ev	0.712
PM7_Ionization_Energy_ev	8.026
PM7_Energy_Gap_ev	7.314
PM7_Global_Hardness_ev	3.657
PM7_Global_Softness_ev	0.27344818156959255
PM7_Chemical_Potential_ev	-4.369
PM7_Electronigativity_ev	4.369
PM7_Back_Donation_Energy_ev	-0.91425
PM7_Electrophilicity_ev	2.609811457478808
OPENEYE_Name	3-pyridylmethyl ~{N}-[[4-[(4-aminophenyl)carbamoyl]phenyl]methyl]carbamate
SMILES	c1cc(cnc1)COC(=O)NCc2ccc(cc2)C(=O)Nc3ccc(cc3)N
Canonical_SMILES	O=C(OCc1cccnc1)NCc1ccc(cc1)C(=O)Nc1ccc(cc1)N
InChI	1/C21H20N4O3/c22-18-7-9-19(10-8-18)25-20(26)17-5-3-15(4-6-17)13-24-21(27)28-14-16-2-1-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)/f/h24-25H
InChI_3D	1S/C21H20N4O3/c22-18-7-9-19(10-8-18)25-20(26)17-5-3-15(4-6-17)13-24-21(27)28-14-16-2-1-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
AuxInfo	1/1/N:1,4,5,6,2,3,7,8,9,10,11,12,20,21,14,15,13,16,17,18,19,23,22,25,24,26,27,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s8;s1;;s2d3;s5d6;s4d12;s7d8;s9d10;s13;;s14;s15;d11s12;s16;s17s18;s19s20;d18;d19;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s23;s23;s24;s25;/rC:-.8675,.4975,0;7.8076,.4926,0;6.9423,1.9964,0;;6.9364,-.0087,0;6.071,1.4951,0;11.2851,3.4928,0;10.4198,4.9966,0;10.4138,2.9914,0;9.5485,4.4952,0;-.8675,1.5027,0;.8675,1.5027,0;7.8062,1.4926,0;6.0636,.49,0;.8675,.4975,0;11.2836,4.4928,0;9.5411,3.4901,0;8.6729,1.9914,0;3.4648,-.0063,0;5.1969,-.0088,0;1.7328,-.0038,0;0,2.0104,0;12.1504,4.9915,0;8.6744,2.9914,0;4.3301,-.5075,0;9.5382,1.4901,0;3.4663,.9937,0;2.5981,-.505,0;-1.3001,.2469,0;8.2406,.2426,0;6.9437,2.4964,0;0,-.5,0;6.9371,-.5087,0;5.6391,1.747,0;11.7181,3.2428,0;10.4212,5.4966,0;10.4146,2.4914,0;9.1166,4.7471,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4463,-.4422,0;4.9475,.4246,0;1.9834,.4289,0;1.4822,-.4364,0;12.1511,5.4915,0;12.583,4.7409,0;8.2417,3.242,0;4.3294,-1.0075,0;
Duplicates	CHEMBL100925
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100925.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100925.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100925.sdf