CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194275_t1 (2536879)

Formula C₂₄H₂₆N₄O₃

MW 418.49

InChIKey DVMPRHKTIJGFGV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.4237

PSA 93.42

MR 122.656

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.91952

PM7_Total_Energy_ev -4927.4281

PM7_Electronic_Energy_ev -40008.98673

PM7_Dipole_Debye 2.19896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.883

PM7_LUMO_Energy_ev -1.923

PM7_COSMO_Area_square_ang 443.36

PM7_COSMO_Volue_cubic_ang 505.08

PM7_Electron_Affinity_ev 1.923

PM7_Ionization_Energy_ev 7.883

PM7_Energy_Gap_ev 5.96

PM7_Global_Hardness_ev 2.98

PM7_Global_Softness_ev 0.33557046979865773

PM7_Chemical_Potential_ev -4.903

PM7_Electronigativity_ev 4.903

PM7_Back_Donation_Energy_ev -0.745

PM7_Electrophilicity_ev 4.03345788590604

OPENEYE_Name ~{N}-oxo-3-[4-[[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-2-yl)amino]methyl]phenyl]propanamide

SMILES c1cc(ccc1CCC(=O)N=O)CNc2ccc3c(c2)c(=O)n4c(n3)CCCCCC4

Canonical_SMILES O=NC(=O)CCc1ccc(cc1)CNc1ccc2c(c1)c(=O)n1c(n2)CCCCCC1

InChI 1/C24H26N4O3/c29-23(27-31)13-10-17-6-8-18(9-7-17)16-25-19-11-12-21-20(15-19)24(30)28-14-4-2-1-3-5-22(28)26-21/h6-9,11-12,15,25H,1-5,10,13-14,16H2

InChI_3D 1S/C24H26N4O3/c29-23(27-31)13-10-17-6-8-18(9-7-17)16-25-19-11-12-21-20(15-19)24(30)28-14-4-2-1-3-5-22(28)26-21/h6-9,11-12,15,25H,1-5,10,13-14,16H2

AuxInfo 1/0/N:20,21,19,22,18,1,2,3,4,15,6,5,16,23,7,24,9,10,12,8,11,14,17,13,27,25,28,26,30,29,31/E:(6,7)(8,9)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;s8;;s9;s15;s16;s14;s18;s19;s20;s21;s22;s10;s11d14;s13s14s23;s12s24;s17;d13;d17;d28;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7321,6.0104,0;.866,5.5104,0;1.7321,4.0104,0;2.5981,4.5104,0;;0,2.0104,0;2.5981,5.5104,0;.866,4.5104,0;3.4641,4.0104,0;4.3301,5.5104,0;0,-1,0;0,-2,0;0,-3,0;5.0372,6.2175,0;6.0372,6.2175,0;6.7443,5.5104,0;6.7443,4.5104,0;6.0372,3.8033,0;5.0372,3.8033,0;0,3.0104,0;3.4641,6.0104,0;4.3301,4.5104,0;0,4.0104,0;.866,-3.5,0;3.4641,3.0104,0;-.866,-3.5,0;.866,-4.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.732,6.5104,0;.433,5.7604,0;1.7321,3.5104,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;4.6042,6.4675,0;5.1666,6.7005,0;5.9078,6.7005,0;6.4702,6.4675,0;6.9943,5.9434,0;7.2273,5.381,0;7.2273,4.6398,0;6.9943,4.0774,0;6.4702,3.5533,0;5.9078,3.3203,0;5.1666,3.3203,0;4.6042,3.5533,0;-.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;

Duplicates CHEMBL5194275_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194275_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194275_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194275_t1.sdf

Formula	C₂₄H₂₆N₄O₃
MW	418.49
InChIKey	DVMPRHKTIJGFGV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.4237
PSA	93.42
MR	122.656
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.91952
PM7_Total_Energy_ev	-4927.4281
PM7_Electronic_Energy_ev	-40008.98673
PM7_Dipole_Debye	2.19896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.883
PM7_LUMO_Energy_ev	-1.923
PM7_COSMO_Area_square_ang	443.36
PM7_COSMO_Volue_cubic_ang	505.08
PM7_Electron_Affinity_ev	1.923
PM7_Ionization_Energy_ev	7.883
PM7_Energy_Gap_ev	5.96
PM7_Global_Hardness_ev	2.98
PM7_Global_Softness_ev	0.33557046979865773
PM7_Chemical_Potential_ev	-4.903
PM7_Electronigativity_ev	4.903
PM7_Back_Donation_Energy_ev	-0.745
PM7_Electrophilicity_ev	4.03345788590604
OPENEYE_Name	~{N}-oxo-3-[4-[[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-2-yl)amino]methyl]phenyl]propanamide
SMILES	c1cc(ccc1CCC(=O)N=O)CNc2ccc3c(c2)c(=O)n4c(n3)CCCCCC4
Canonical_SMILES	O=NC(=O)CCc1ccc(cc1)CNc1ccc2c(c1)c(=O)n1c(n2)CCCCCC1
InChI	1/C24H26N4O3/c29-23(27-31)13-10-17-6-8-18(9-7-17)16-25-19-11-12-21-20(15-19)24(30)28-14-4-2-1-3-5-22(28)26-21/h6-9,11-12,15,25H,1-5,10,13-14,16H2
InChI_3D	1S/C24H26N4O3/c29-23(27-31)13-10-17-6-8-18(9-7-17)16-25-19-11-12-21-20(15-19)24(30)28-14-4-2-1-3-5-22(28)26-21/h6-9,11-12,15,25H,1-5,10,13-14,16H2
AuxInfo	1/0/N:20,21,19,22,18,1,2,3,4,15,6,5,16,23,7,24,9,10,12,8,11,14,17,13,27,25,28,26,30,29,31/E:(6,7)(8,9)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;s8;;s9;s15;s16;s14;s18;s19;s20;s21;s22;s10;s11d14;s13s14s23;s12s24;s17;d13;d17;d28;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7321,6.0104,0;.866,5.5104,0;1.7321,4.0104,0;2.5981,4.5104,0;;0,2.0104,0;2.5981,5.5104,0;.866,4.5104,0;3.4641,4.0104,0;4.3301,5.5104,0;0,-1,0;0,-2,0;0,-3,0;5.0372,6.2175,0;6.0372,6.2175,0;6.7443,5.5104,0;6.7443,4.5104,0;6.0372,3.8033,0;5.0372,3.8033,0;0,3.0104,0;3.4641,6.0104,0;4.3301,4.5104,0;0,4.0104,0;.866,-3.5,0;3.4641,3.0104,0;-.866,-3.5,0;.866,-4.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.732,6.5104,0;.433,5.7604,0;1.7321,3.5104,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;4.6042,6.4675,0;5.1666,6.7005,0;5.9078,6.7005,0;6.4702,6.4675,0;6.9943,5.9434,0;7.2273,5.381,0;7.2273,4.6398,0;6.9943,4.0774,0;6.4702,3.5533,0;5.9078,3.3203,0;5.1666,3.3203,0;4.6042,3.5533,0;-.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;
Duplicates	CHEMBL5194275_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194275_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194275_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194275_t1.sdf