CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185101_s0_p7 (2526860)

Formula C₂₄H₃₁N₆O₂

MW 435.55

InChIKey FUABZNQUXURVFF-NABIGEOONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 2.9726

PSA 68.05

MR 136.51

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.24889

PM7_Total_Energy_ev -5065.45525

PM7_Electronic_Energy_ev -45517.78183

PM7_Dipole_Debye 16.80585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.587

PM7_LUMO_Energy_ev -3.879

PM7_COSMO_Area_square_ang 458.28

PM7_COSMO_Volue_cubic_ang 530.16

PM7_Electron_Affinity_ev 3.879

PM7_Ionization_Energy_ev 10.587

PM7_Energy_Gap_ev 6.708

PM7_Global_Hardness_ev 3.354

PM7_Global_Softness_ev 0.2981514609421586

PM7_Chemical_Potential_ev -7.233

PM7_Electronigativity_ev 7.233

PM7_Back_Donation_Energy_ev -0.8385

PM7_Electrophilicity_ev 7.799088998211091

OPENEYE_Name 6,7-dimethoxy-4-[(1~{R},3~{S})-3-[[4-(2-pyridyl)piperazin-1-ium-1-yl]methyl]pyrrolidin-1-yl]quinazoline

SMILES c1ccnc(c1)N2CC[NH+](CC2)CC3CCN(C3)c4c5cc(c(cc5ncn4)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CC[C@@H](C1)C[NH+]1CCN(CC1)c1ccccn1

InChI 1/C24H30N6O2/c1-31-21-13-19-20(14-22(21)32-2)26-17-27-24(19)30-8-6-18(16-30)15-28-9-11-29(12-10-28)23-5-3-4-7-25-23/h3-5,7,13-14,17-18H,6,8-12,15-16H2,1-2H3/p+1/fC24H31N6O2/h28H/q+1

InChI_3D 1S/C24H30N6O2/c1-31-21-13-19-20(14-22(21)32-2)26-17-27-24(19)30-8-6-18(16-30)15-28-9-11-29(12-10-28)23-5-3-4-7-25-23/h3-5,7,13-14,17-18H,6,8-12,15-16H2,1-2H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:22,23,1,2,3,14,6,15,18,19,16,17,4,5,24,20,7,21,8,9,10,11,12,13,25,26,27,30,28,29,31,32/E:(9,10)(11,12)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;d4;d5s8;s4;s5d10;d3;s8;;s14;;;s16;s17;;s14s20;;;s21;d6s12;d7s9;s7d13;s12s16s17;s13s15s20;s18s19s24;s10s22;s11s23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s30;/rC:9.9715,-7.566,0;9.5975,-8.4935,0;9.3598,-6.7748,0;.8679,-.4977,0;.8679,1.5135,0;8.6018,-8.6312,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;8.3641,-6.9126,0;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;7.98,-7.8414,0;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;10.4668,-7.4975,0;9.9051,-8.8877,0;9.5488,-6.3119,0;.8677,-.9977,0;.8679,2.0135,0;8.4149,-9.0949,0;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 CHEMBL5185101_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185101_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185101_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185101_s0_p7.sdf

Formula	C₂₄H₃₁N₆O₂
MW	435.55
InChIKey	FUABZNQUXURVFF-NABIGEOONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	2.9726
PSA	68.05
MR	136.51
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.24889
PM7_Total_Energy_ev	-5065.45525
PM7_Electronic_Energy_ev	-45517.78183
PM7_Dipole_Debye	16.80585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.587
PM7_LUMO_Energy_ev	-3.879
PM7_COSMO_Area_square_ang	458.28
PM7_COSMO_Volue_cubic_ang	530.16
PM7_Electron_Affinity_ev	3.879
PM7_Ionization_Energy_ev	10.587
PM7_Energy_Gap_ev	6.708
PM7_Global_Hardness_ev	3.354
PM7_Global_Softness_ev	0.2981514609421586
PM7_Chemical_Potential_ev	-7.233
PM7_Electronigativity_ev	7.233
PM7_Back_Donation_Energy_ev	-0.8385
PM7_Electrophilicity_ev	7.799088998211091
OPENEYE_Name	6,7-dimethoxy-4-[(1~{R},3~{S})-3-[[4-(2-pyridyl)piperazin-1-ium-1-yl]methyl]pyrrolidin-1-yl]quinazoline
SMILES	c1ccnc(c1)N2CC[NH+](CC2)CC3CCN(C3)c4c5cc(c(cc5ncn4)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CC[C@@H](C1)C[NH+]1CCN(CC1)c1ccccn1
InChI	1/C24H30N6O2/c1-31-21-13-19-20(14-22(21)32-2)26-17-27-24(19)30-8-6-18(16-30)15-28-9-11-29(12-10-28)23-5-3-4-7-25-23/h3-5,7,13-14,17-18H,6,8-12,15-16H2,1-2H3/p+1/fC24H31N6O2/h28H/q+1
InChI_3D	1S/C24H30N6O2/c1-31-21-13-19-20(14-22(21)32-2)26-17-27-24(19)30-8-6-18(16-30)15-28-9-11-29(12-10-28)23-5-3-4-7-25-23/h3-5,7,13-14,17-18H,6,8-12,15-16H2,1-2H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:22,23,1,2,3,14,6,15,18,19,16,17,4,5,24,20,7,21,8,9,10,11,12,13,25,26,27,30,28,29,31,32/E:(9,10)(11,12)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;d4;d5s8;s4;s5d10;d3;s8;;s14;;;s16;s17;;s14s20;;;s21;d6s12;d7s9;s7d13;s12s16s17;s13s15s20;s18s19s24;s10s22;s11s23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s30;/rC:9.9715,-7.566,0;9.5975,-8.4935,0;9.3598,-6.7748,0;.8679,-.4977,0;.8679,1.5135,0;8.6018,-8.6312,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;8.3641,-6.9126,0;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;7.98,-7.8414,0;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;10.4668,-7.4975,0;9.9051,-8.8877,0;9.5488,-6.3119,0;.8677,-.9977,0;.8679,2.0135,0;8.4149,-9.0949,0;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	CHEMBL5185101_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185101_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185101_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185101_s0_p7.sdf