CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195664_m2_p7 (2538397)

Formula C₂₃H₃₁ClN₇O₂

MW 473

InChIKey UZOFVBZSVKGUCA-GVUVCMOPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 1.1284

PSA 98.28

MR 143.552

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.99971

PM7_Total_Energy_ev -5398.0247

PM7_Electronic_Energy_ev -50920.70085

PM7_Dipole_Debye 25.10775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.87

PM7_LUMO_Energy_ev -3.636

PM7_COSMO_Area_square_ang 460.43

PM7_COSMO_Volue_cubic_ang 564.84

PM7_Electron_Affinity_ev 3.636

PM7_Ionization_Energy_ev 9.87

PM7_Energy_Gap_ev 6.234

PM7_Global_Hardness_ev 3.117

PM7_Global_Softness_ev 0.3208213025344883

PM7_Chemical_Potential_ev -6.753

PM7_Electronigativity_ev 6.753

PM7_Back_Donation_Energy_ev -0.77925

PM7_Electrophilicity_ev 7.315208373435996

OPENEYE_Name [(2~{S})-2-(4-chlorophenyl)-3-[4-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)piperazin-1-yl]-3-oxo-propyl]-isopropyl-ammonium

SMILES c1cc(ccc1C(C(=O)N2CCN(CC2)c3c4c(ncn3)NC(=O)CN4C)C[NH2+]C(C)C)Cl

Canonical_SMILES O=C1CN(C)c2c(N1)ncnc2N1CCN(CC1)C(=O)[C@@H](c1ccc(cc1)Cl)C[NH2+]C(C)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)/p+1/fC23H31ClN7O2/h25,28H/q+1

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)/p+1/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:64cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-.643,-6.1312,0;.2243,-7.6338,0;-1.5136,-6.6337,0;-.6463,-8.1363,0;3.4735,1.0079,0;.2215,-6.6338,0;1.7371,0,0;-1.5197,-7.6388,0;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;2.3708,-8.8571,0;4.1029,-7.8574,0;.8676,-1.4978,0;2.237,-6.6251,0;1.7372,-5.759,0;3.2368,-8.3573,0;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;2.7369,-7.4912,0;-.8675,1.5032,0;3.4692,-5.7592,0;-2.3858,-8.1387,0;-.6423,-5.6312,0;.6576,-7.8833,0;-1.9459,-6.3824,0;-.6449,-8.6363,0;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;2.6207,-9.2902,0;2.1208,-8.4241,0;1.9377,-9.1071,0;3.853,-7.4243,0;4.3529,-8.2904,0;4.536,-7.6074,0;1.3676,-1.498,0;.3676,-1.4976,0;.8674,-1.9978,0;2.6701,-6.3751,0;1.804,-6.875,0;1.4872,-5.326,0;3.4868,-8.7903,0;.8679,2.0135,0;3.17,-7.2412,0;2.3039,-7.7411,0;

Duplicates CHEMBL5195664_m2_p7;CHEMBL5222221_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195664_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195664_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195664_m2_p7.sdf

Formula	C₂₃H₃₁ClN₇O₂
MW	473
InChIKey	UZOFVBZSVKGUCA-GVUVCMOPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	1.1284
PSA	98.28
MR	143.552
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.99971
PM7_Total_Energy_ev	-5398.0247
PM7_Electronic_Energy_ev	-50920.70085
PM7_Dipole_Debye	25.10775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.87
PM7_LUMO_Energy_ev	-3.636
PM7_COSMO_Area_square_ang	460.43
PM7_COSMO_Volue_cubic_ang	564.84
PM7_Electron_Affinity_ev	3.636
PM7_Ionization_Energy_ev	9.87
PM7_Energy_Gap_ev	6.234
PM7_Global_Hardness_ev	3.117
PM7_Global_Softness_ev	0.3208213025344883
PM7_Chemical_Potential_ev	-6.753
PM7_Electronigativity_ev	6.753
PM7_Back_Donation_Energy_ev	-0.77925
PM7_Electrophilicity_ev	7.315208373435996
OPENEYE_Name	[(2~{S})-2-(4-chlorophenyl)-3-[4-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)piperazin-1-yl]-3-oxo-propyl]-isopropyl-ammonium
SMILES	c1cc(ccc1C(C(=O)N2CCN(CC2)c3c4c(ncn3)NC(=O)CN4C)C[NH2+]C(C)C)Cl
Canonical_SMILES	O=C1CN(C)c2c(N1)ncnc2N1CCN(CC1)C(=O)[C@@H](c1ccc(cc1)Cl)C[NH2+]C(C)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)/p+1/fC23H31ClN7O2/h25,28H/q+1
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)/p+1/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:64cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-.643,-6.1312,0;.2243,-7.6338,0;-1.5136,-6.6337,0;-.6463,-8.1363,0;3.4735,1.0079,0;.2215,-6.6338,0;1.7371,0,0;-1.5197,-7.6388,0;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;2.3708,-8.8571,0;4.1029,-7.8574,0;.8676,-1.4978,0;2.237,-6.6251,0;1.7372,-5.759,0;3.2368,-8.3573,0;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;2.7369,-7.4912,0;-.8675,1.5032,0;3.4692,-5.7592,0;-2.3858,-8.1387,0;-.6423,-5.6312,0;.6576,-7.8833,0;-1.9459,-6.3824,0;-.6449,-8.6363,0;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;2.6207,-9.2902,0;2.1208,-8.4241,0;1.9377,-9.1071,0;3.853,-7.4243,0;4.3529,-8.2904,0;4.536,-7.6074,0;1.3676,-1.498,0;.3676,-1.4976,0;.8674,-1.9978,0;2.6701,-6.3751,0;1.804,-6.875,0;1.4872,-5.326,0;3.4868,-8.7903,0;.8679,2.0135,0;3.17,-7.2412,0;2.3039,-7.7411,0;
Duplicates	CHEMBL5195664_m2_p7;CHEMBL5222221_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195664_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195664_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195664_m2_p7.sdf