CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195664_m2_p0 (2538396)

Formula C₂₃H₃₀ClN₇O₂

MW 471.99

InChIKey UZOFVBZSVKGUCA-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.5455

PSA 93.7

MR 142.294

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.06835

PM7_Total_Energy_ev -5390.39464

PM7_Electronic_Energy_ev -49812.186

PM7_Dipole_Debye 4.08966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.34

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 469.78

PM7_COSMO_Volue_cubic_ang 561.89

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 8.34

PM7_Energy_Gap_ev 7.473

PM7_Global_Hardness_ev 3.7365

PM7_Global_Softness_ev 0.26763013515321826

PM7_Chemical_Potential_ev -4.6035

PM7_Electronigativity_ev 4.6035

PM7_Back_Donation_Energy_ev -0.934125

PM7_Electrophilicity_ev 2.835837314331594

OPENEYE_Name 4-[4-[(2~{S})-2-(4-chlorophenyl)-3-(isopropylamino)propanoyl]piperazin-1-yl]-5-methyl-6,8-dihydropteridin-7-one

SMILES c1cc(ccc1C(C(=O)N2CCN(CC2)c3c4c(ncn3)NC(=O)CN4C)CNC(C)C)Cl

Canonical_SMILES CC(NC[C@@H](C(=O)N1CCN(CC1)c1ncnc2c1N(C)CC(=O)N2)c1ccc(cc1)Cl)C

InChI 1/C23H30ClN7O2/c1-15(2)25-12-18(16-4-6-17(24)7-5-16)23(33)31-10-8-30(9-11-31)22-20-21(26-14-27-22)28-19(32)13-29(20)3/h4-7,14-15,18,25H,8-13H2,1-3H3,(H,26,27,28,32)/f/h28H

InChI_3D 1S/C23H30ClN7O2/c1-15(2)25-12-18(16-4-6-17(24)7-5-16)23(33)31-10-8-30(9-11-31)22-20-21(26-14-27-22)28-19(32)13-29(20)3/h4-7,14-15,18,25H,8-13H2,1-3H3,(H,26,27,28,32)/t18-/m1/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,14,15,16,17,21,13,5,23,6,8,22,11,7,9,10,12,33,30,24,25,26,27,28,29,31,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;;s11;;;s14;s15;;;;;s6s12s21;s18s19;d5s9;s5d10;s9s11;s7s13s20;s10s14s15;s12s16s17;s21s23;d11;d12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s26;s30;/rC:3.0964,-8.1393,0;1.594,-7.2716,0;2.5937,-9.0098,0;1.0913,-8.1421,0;3.4735,1.0079,0;2.594,-7.2746,0;1.7371,0,0;1.5886,-9.0156,0;1.7358,1.0057,0;2.6038,-.4989,0;0,1.0057,0;2.6032,-5.2591,0;;1.7361,-2.7464,0;3.4709,-2.7466,0;1.736,-3.7515,0;3.4708,-3.7517,0;6.5671,-7.1256,0;5.5673,-5.3934,0;.8676,-1.4978,0;4.3352,-6.2593,0;3.4692,-5.7592,0;6.0672,-6.2595,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;.8679,-.4978,0;2.6036,-2.2489,0;2.6034,-4.2591,0;5.2011,-6.7594,0;-.8675,1.5032,0;1.7372,-5.759,0;1.0885,-9.8815,0;3.5964,-8.1386,0;1.3447,-6.8382,0;2.845,-9.4421,0;.5913,-8.1406,0;3.9064,1.258,0;-.1701,-.4702,0;-.4925,.0864,0;1.566,-2.2762,0;1.2436,-2.8327,0;3.9634,-2.833,0;3.6411,-2.2765,0;1.2438,-3.6637,0;1.5631,-4.2207,0;3.6436,-4.2209,0;3.9631,-3.664,0;7.0002,-6.8756,0;6.1341,-7.3755,0;6.8171,-7.5586,0;5.1343,-5.6434,0;6.0004,-5.1435,0;5.3174,-4.9604,0;1.3676,-1.498,0;.3676,-1.4976,0;.8674,-1.9978,0;4.5852,-5.8263,0;4.0851,-6.6923,0;3.7193,-5.3262,0;6.5003,-6.0096,0;.8679,2.0135,0;5.2011,-7.2594,0;

Duplicates CHEMBL5195664_m2_p0;CHEMBL5222221_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195664_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195664_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195664_m2_p0.sdf

Formula	C₂₃H₃₀ClN₇O₂
MW	471.99
InChIKey	UZOFVBZSVKGUCA-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.5455
PSA	93.7
MR	142.294
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.06835
PM7_Total_Energy_ev	-5390.39464
PM7_Electronic_Energy_ev	-49812.186
PM7_Dipole_Debye	4.08966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.34
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	469.78
PM7_COSMO_Volue_cubic_ang	561.89
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	8.34
PM7_Energy_Gap_ev	7.473
PM7_Global_Hardness_ev	3.7365
PM7_Global_Softness_ev	0.26763013515321826
PM7_Chemical_Potential_ev	-4.6035
PM7_Electronigativity_ev	4.6035
PM7_Back_Donation_Energy_ev	-0.934125
PM7_Electrophilicity_ev	2.835837314331594
OPENEYE_Name	4-[4-[(2~{S})-2-(4-chlorophenyl)-3-(isopropylamino)propanoyl]piperazin-1-yl]-5-methyl-6,8-dihydropteridin-7-one
SMILES	c1cc(ccc1C(C(=O)N2CCN(CC2)c3c4c(ncn3)NC(=O)CN4C)CNC(C)C)Cl
Canonical_SMILES	CC(NC[C@@H](C(=O)N1CCN(CC1)c1ncnc2c1N(C)CC(=O)N2)c1ccc(cc1)Cl)C
InChI	1/C23H30ClN7O2/c1-15(2)25-12-18(16-4-6-17(24)7-5-16)23(33)31-10-8-30(9-11-31)22-20-21(26-14-27-22)28-19(32)13-29(20)3/h4-7,14-15,18,25H,8-13H2,1-3H3,(H,26,27,28,32)/f/h28H
InChI_3D	1S/C23H30ClN7O2/c1-15(2)25-12-18(16-4-6-17(24)7-5-16)23(33)31-10-8-30(9-11-31)22-20-21(26-14-27-22)28-19(32)13-29(20)3/h4-7,14-15,18,25H,8-13H2,1-3H3,(H,26,27,28,32)/t18-/m1/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,14,15,16,17,21,13,5,23,6,8,22,11,7,9,10,12,33,30,24,25,26,27,28,29,31,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;;s11;;;s14;s15;;;;;s6s12s21;s18s19;d5s9;s5d10;s9s11;s7s13s20;s10s14s15;s12s16s17;s21s23;d11;d12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s26;s30;/rC:3.0964,-8.1393,0;1.594,-7.2716,0;2.5937,-9.0098,0;1.0913,-8.1421,0;3.4735,1.0079,0;2.594,-7.2746,0;1.7371,0,0;1.5886,-9.0156,0;1.7358,1.0057,0;2.6038,-.4989,0;0,1.0057,0;2.6032,-5.2591,0;;1.7361,-2.7464,0;3.4709,-2.7466,0;1.736,-3.7515,0;3.4708,-3.7517,0;6.5671,-7.1256,0;5.5673,-5.3934,0;.8676,-1.4978,0;4.3352,-6.2593,0;3.4692,-5.7592,0;6.0672,-6.2595,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;.8679,-.4978,0;2.6036,-2.2489,0;2.6034,-4.2591,0;5.2011,-6.7594,0;-.8675,1.5032,0;1.7372,-5.759,0;1.0885,-9.8815,0;3.5964,-8.1386,0;1.3447,-6.8382,0;2.845,-9.4421,0;.5913,-8.1406,0;3.9064,1.258,0;-.1701,-.4702,0;-.4925,.0864,0;1.566,-2.2762,0;1.2436,-2.8327,0;3.9634,-2.833,0;3.6411,-2.2765,0;1.2438,-3.6637,0;1.5631,-4.2207,0;3.6436,-4.2209,0;3.9631,-3.664,0;7.0002,-6.8756,0;6.1341,-7.3755,0;6.8171,-7.5586,0;5.1343,-5.6434,0;6.0004,-5.1435,0;5.3174,-4.9604,0;1.3676,-1.498,0;.3676,-1.4976,0;.8674,-1.9978,0;4.5852,-5.8263,0;4.0851,-6.6923,0;3.7193,-5.3262,0;6.5003,-6.0096,0;.8679,2.0135,0;5.2011,-7.2594,0;
Duplicates	CHEMBL5195664_m2_p0;CHEMBL5222221_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195664_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195664_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195664_m2_p0.sdf