CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189417_s0_p7 (2531486)

Formula C₂₅H₃₁ClN₅O₂

MW 469.01

InChIKey OKDBVFUGMDQFGQ-QWTIBLFANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 4.231

PSA 55.16

MR 143.725

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.04447

PM7_Total_Energy_ev -5269.01701

PM7_Electronic_Energy_ev -47321.60358

PM7_Dipole_Debye 12.31616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.623

PM7_LUMO_Energy_ev -3.983

PM7_COSMO_Area_square_ang 481.88

PM7_COSMO_Volue_cubic_ang 560.24

PM7_Electron_Affinity_ev 3.983

PM7_Ionization_Energy_ev 10.623

PM7_Energy_Gap_ev 6.64

PM7_Global_Hardness_ev 3.32

PM7_Global_Softness_ev 0.30120481927710846

PM7_Chemical_Potential_ev -7.303

PM7_Electronigativity_ev 7.303

PM7_Back_Donation_Energy_ev -0.83

PM7_Electrophilicity_ev 8.03220015060241

OPENEYE_Name 4-[(1~{S},3~{R})-3-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]pyrrolidin-1-yl]-6,7-dimethoxy-quinazoline

SMILES c1cc(ccc1N2CC[NH+](CC2)CC3CCN(C3)c4c5cc(c(cc5ncn4)OC)OC)Cl

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)C[NH+]1CCN(CC1)c1ccc(cc1)Cl

InChI 1/C25H30ClN5O2/c1-32-23-13-21-22(14-24(23)33-2)27-17-28-25(21)31-8-7-18(16-31)15-29-9-11-30(12-10-29)20-5-3-19(26)4-6-20/h3-6,13-14,17-18H,7-12,15-16H2,1-2H3/p+1/fC25H31ClN5O2/h29H/q+1

InChI_3D 1S/C25H30ClN5O2/c1-32-23-13-21-22(14-24(23)33-2)27-17-28-25(21)31-8-7-18(16-31)15-29-9-11-30(12-10-29)20-5-3-19(26)4-6-20/h3-6,13-14,17-18H,7-12,15-16H2,1-2H3/p+1/t18-/m0/s1

AuxInfo 1/1/N:23,24,3,4,1,2,15,16,19,20,17,18,5,6,25,21,7,22,13,10,8,9,11,12,14,33,26,27,30,28,29,31,32/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s5;s6d11;s3d4;s8;;s15;;;s17;s18;;s15s21;;;s22;d7s9;s7d14;s10s17s18;s14s16s21;s19s20s25;s11s23;s12s24;s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;/rC:9.3547,-6.7756,0;7.982,-7.8367,0;9.9695,-7.5709,0;8.5968,-8.632,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;8.3641,-6.9126,0;;0,1.0056,0;9.5937,-8.5031,0;2.6038,-.4989,0;2.1004,-3.7907,0;1.7954,-2.8384,0;6.7619,-6.2582,0;8.1344,-5.1972,0;6.1472,-5.463,0;7.5197,-4.402,0;3.4152,-2.841,0;3.1019,-3.7923,0;-.8638,-1.5013,0;-.8704,2.5031,0;4.8125,-4.1616,0;2.6012,1.5123,0;3.4748,.0023,0;7.7525,-6.1214,0;2.6037,-2.2489,0;6.5231,-4.531,0;-.8653,-.5013,0;-.8675,1.5031,0;10.2053,-9.2943,0;9.5437,-6.3127,0;7.4865,-7.903,0;10.4648,-7.5024,0;8.4058,-9.0941,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;2.1514,-4.2881,0;1.611,-3.893,0;1.3382,-3.0408,0;1.5455,-2.4053,0;6.9148,-6.7342,0;6.3194,-6.4911,0;8.4712,-4.8277,0;8.5566,-5.4651,0;5.8114,-5.8335,0;5.7235,-5.1975,0;7.3695,-3.9251,0;7.9628,-4.1704,0;3.6664,-2.4087,0;3.8713,-3.0459,0;3.0484,-4.2894,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;4.918,-3.6729,0;4.7069,-4.6504,0;6.544,-4.0314,0;

Duplicates CHEMBL5189417_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189417_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189417_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189417_s0_p7.sdf

Formula	C₂₅H₃₁ClN₅O₂
MW	469.01
InChIKey	OKDBVFUGMDQFGQ-QWTIBLFANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	4.231
PSA	55.16
MR	143.725
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.04447
PM7_Total_Energy_ev	-5269.01701
PM7_Electronic_Energy_ev	-47321.60358
PM7_Dipole_Debye	12.31616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.623
PM7_LUMO_Energy_ev	-3.983
PM7_COSMO_Area_square_ang	481.88
PM7_COSMO_Volue_cubic_ang	560.24
PM7_Electron_Affinity_ev	3.983
PM7_Ionization_Energy_ev	10.623
PM7_Energy_Gap_ev	6.64
PM7_Global_Hardness_ev	3.32
PM7_Global_Softness_ev	0.30120481927710846
PM7_Chemical_Potential_ev	-7.303
PM7_Electronigativity_ev	7.303
PM7_Back_Donation_Energy_ev	-0.83
PM7_Electrophilicity_ev	8.03220015060241
OPENEYE_Name	4-[(1~{S},3~{R})-3-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]pyrrolidin-1-yl]-6,7-dimethoxy-quinazoline
SMILES	c1cc(ccc1N2CC[NH+](CC2)CC3CCN(C3)c4c5cc(c(cc5ncn4)OC)OC)Cl
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)C[NH+]1CCN(CC1)c1ccc(cc1)Cl
InChI	1/C25H30ClN5O2/c1-32-23-13-21-22(14-24(23)33-2)27-17-28-25(21)31-8-7-18(16-31)15-29-9-11-30(12-10-29)20-5-3-19(26)4-6-20/h3-6,13-14,17-18H,7-12,15-16H2,1-2H3/p+1/fC25H31ClN5O2/h29H/q+1
InChI_3D	1S/C25H30ClN5O2/c1-32-23-13-21-22(14-24(23)33-2)27-17-28-25(21)31-8-7-18(16-31)15-29-9-11-30(12-10-29)20-5-3-19(26)4-6-20/h3-6,13-14,17-18H,7-12,15-16H2,1-2H3/p+1/t18-/m0/s1
AuxInfo	1/1/N:23,24,3,4,1,2,15,16,19,20,17,18,5,6,25,21,7,22,13,10,8,9,11,12,14,33,26,27,30,28,29,31,32/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s5;s6d11;s3d4;s8;;s15;;;s17;s18;;s15s21;;;s22;d7s9;s7d14;s10s17s18;s14s16s21;s19s20s25;s11s23;s12s24;s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;/rC:9.3547,-6.7756,0;7.982,-7.8367,0;9.9695,-7.5709,0;8.5968,-8.632,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;8.3641,-6.9126,0;;0,1.0056,0;9.5937,-8.5031,0;2.6038,-.4989,0;2.1004,-3.7907,0;1.7954,-2.8384,0;6.7619,-6.2582,0;8.1344,-5.1972,0;6.1472,-5.463,0;7.5197,-4.402,0;3.4152,-2.841,0;3.1019,-3.7923,0;-.8638,-1.5013,0;-.8704,2.5031,0;4.8125,-4.1616,0;2.6012,1.5123,0;3.4748,.0023,0;7.7525,-6.1214,0;2.6037,-2.2489,0;6.5231,-4.531,0;-.8653,-.5013,0;-.8675,1.5031,0;10.2053,-9.2943,0;9.5437,-6.3127,0;7.4865,-7.903,0;10.4648,-7.5024,0;8.4058,-9.0941,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;2.1514,-4.2881,0;1.611,-3.893,0;1.3382,-3.0408,0;1.5455,-2.4053,0;6.9148,-6.7342,0;6.3194,-6.4911,0;8.4712,-4.8277,0;8.5566,-5.4651,0;5.8114,-5.8335,0;5.7235,-5.1975,0;7.3695,-3.9251,0;7.9628,-4.1704,0;3.6664,-2.4087,0;3.8713,-3.0459,0;3.0484,-4.2894,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;4.918,-3.6729,0;4.7069,-4.6504,0;6.544,-4.0314,0;
Duplicates	CHEMBL5189417_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189417_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189417_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189417_s0_p7.sdf