CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187508_p0 (2529430)

Formula C₂₂H₂₅ClN₆O₂

MW 440.93

InChIKey ODXLOWHHBMQSMU-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 2.9489

PSA 104.45

MR 127.91

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.52239

PM7_Total_Energy_ev -5013.63532

PM7_Electronic_Energy_ev -44985.70862

PM7_Dipole_Debye 2.64598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.423

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 418.53

PM7_COSMO_Volue_cubic_ang 515.52

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 9.423

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -5.1355

PM7_Electronigativity_ev 5.1355

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 3.0756105247813412

OPENEYE_Name (5~{R})-4-[(1~{S},2~{R},6~{R})-5-[(2~{S})-3-amino-2-(4-chlorophenyl)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5~{H}-pyrido[2,3-d]pyrimidin-7-one

SMILES c1cc(ccc1C(C(=O)N2CCN(C3C2C3)c4c5c(ncn4)NC(=O)CC5C)CN)Cl

Canonical_SMILES NC[C@@H](C(=O)N1CCN([C@@H]2[C@H]1C2)c1ncnc2c1[C@H](C)CC(=O)N2)c1ccc(cc1)Cl

InChI 1/C22H25ClN6O2/c1-12-8-18(30)27-20-19(12)21(26-11-25-20)28-6-7-29(17-9-16(17)28)22(31)15(10-24)13-2-4-14(23)5-3-13/h2-5,11-12,15-17H,6-10,24H2,1H3,(H,25,26,27,30)/f/h27H

InChI_3D 1S/C22H25ClN6O2/c1-12-8-18(30)27-20-19(12)21(26-11-25-20)28-6-7-29(17-9-16(17)28)22(31)15(10-24)13-2-4-14(23)5-3-13/h2-5,11-12,15-17H,6-10,24H2,1H3,(H,25,26,27,30)/t12-,15-,16+,17-/m1/s1

AuxInfo 1/1/N:20,1,2,3,4,15,16,13,14,21,5,17,7,8,22,18,19,11,6,9,10,12,31,28,23,24,25,26,27,29,30/E:(2,3)(4,5)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s11;;;s15;s6s13;s14;s14s18;s17;;s7s12s21;d5s9;s5d10;s9s11;s10s15s18;s12s16s19;s21;d11;d12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s25;s28;s28;/rC:-5.8496,7.1502,0;-4.9793,8.6511,0;-6.7192,7.6544,0;-5.8489,9.1554,0;-3.4748,-.0022,0;-1.739,1.0035,0;-4.984,7.6511,0;-6.7232,8.6596,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-2.605,6.2717,0;-.0013,1.0057,0;-.8726,4.2694,0;-3.4744,3.769,0;-3.4744,4.7742,0;-.8736,1.5102,0;-1.7394,3.769,0;-1.7394,4.7699,0;-1.5193,2.2738,0;-2.9685,7.6384,0;-3.4701,6.7733,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,3.2613,0;-2.6069,5.2717,0;-2.4669,8.5035,0;.866,-.5001,0;-1.7381,6.7701,0;-7.5883,9.1612,0;-5.8498,6.6502,0;-4.5454,8.8997,0;-7.1519,7.404,0;-5.8465,9.6554,0;-3.9075,-.2528,0;.1697,1.4755,0;.4912,.9192,0;-.5512,3.8863,0;-.5512,4.6524,0;-3.9666,3.8568,0;-3.6473,3.2998,0;-3.6445,5.2444,0;-3.9669,4.6879,0;-.5528,1.8937,0;-2.1732,4.0177,0;-1.4892,5.2028,0;-1.1375,2.5966,0;-1.9011,1.9509,0;-1.8422,2.6556,0;-2.536,7.3876,0;-3.4011,7.8892,0;-3.7209,6.3408,0;-.8711,-1.0011,0;-1.9669,8.5026,0;-2.7161,8.937,0;

Duplicates CHEMBL5187508_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187508_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187508_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187508_p0.sdf

Formula	C₂₂H₂₅ClN₆O₂
MW	440.93
InChIKey	ODXLOWHHBMQSMU-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	2.9489
PSA	104.45
MR	127.91
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.52239
PM7_Total_Energy_ev	-5013.63532
PM7_Electronic_Energy_ev	-44985.70862
PM7_Dipole_Debye	2.64598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.423
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	418.53
PM7_COSMO_Volue_cubic_ang	515.52
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	9.423
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-5.1355
PM7_Electronigativity_ev	5.1355
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	3.0756105247813412
OPENEYE_Name	(5~{R})-4-[(1~{S},2~{R},6~{R})-5-[(2~{S})-3-amino-2-(4-chlorophenyl)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5~{H}-pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(ccc1C(C(=O)N2CCN(C3C2C3)c4c5c(ncn4)NC(=O)CC5C)CN)Cl
Canonical_SMILES	NC[C@@H](C(=O)N1CCN([C@@H]2[C@H]1C2)c1ncnc2c1[C@H](C)CC(=O)N2)c1ccc(cc1)Cl
InChI	1/C22H25ClN6O2/c1-12-8-18(30)27-20-19(12)21(26-11-25-20)28-6-7-29(17-9-16(17)28)22(31)15(10-24)13-2-4-14(23)5-3-13/h2-5,11-12,15-17H,6-10,24H2,1H3,(H,25,26,27,30)/f/h27H
InChI_3D	1S/C22H25ClN6O2/c1-12-8-18(30)27-20-19(12)21(26-11-25-20)28-6-7-29(17-9-16(17)28)22(31)15(10-24)13-2-4-14(23)5-3-13/h2-5,11-12,15-17H,6-10,24H2,1H3,(H,25,26,27,30)/t12-,15-,16+,17-/m1/s1
AuxInfo	1/1/N:20,1,2,3,4,15,16,13,14,21,5,17,7,8,22,18,19,11,6,9,10,12,31,28,23,24,25,26,27,29,30/E:(2,3)(4,5)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s11;;;s15;s6s13;s14;s14s18;s17;;s7s12s21;d5s9;s5d10;s9s11;s10s15s18;s12s16s19;s21;d11;d12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s25;s28;s28;/rC:-5.8496,7.1502,0;-4.9793,8.6511,0;-6.7192,7.6544,0;-5.8489,9.1554,0;-3.4748,-.0022,0;-1.739,1.0035,0;-4.984,7.6511,0;-6.7232,8.6596,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-2.605,6.2717,0;-.0013,1.0057,0;-.8726,4.2694,0;-3.4744,3.769,0;-3.4744,4.7742,0;-.8736,1.5102,0;-1.7394,3.769,0;-1.7394,4.7699,0;-1.5193,2.2738,0;-2.9685,7.6384,0;-3.4701,6.7733,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,3.2613,0;-2.6069,5.2717,0;-2.4669,8.5035,0;.866,-.5001,0;-1.7381,6.7701,0;-7.5883,9.1612,0;-5.8498,6.6502,0;-4.5454,8.8997,0;-7.1519,7.404,0;-5.8465,9.6554,0;-3.9075,-.2528,0;.1697,1.4755,0;.4912,.9192,0;-.5512,3.8863,0;-.5512,4.6524,0;-3.9666,3.8568,0;-3.6473,3.2998,0;-3.6445,5.2444,0;-3.9669,4.6879,0;-.5528,1.8937,0;-2.1732,4.0177,0;-1.4892,5.2028,0;-1.1375,2.5966,0;-1.9011,1.9509,0;-1.8422,2.6556,0;-2.536,7.3876,0;-3.4011,7.8892,0;-3.7209,6.3408,0;-.8711,-1.0011,0;-1.9669,8.5026,0;-2.7161,8.937,0;
Duplicates	CHEMBL5187508_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187508_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187508_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187508_p0.sdf