CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185101_s0_p0 (2526859)

Formula C₂₄H₃₀N₆O₂

MW 434.54

InChIKey FUABZNQUXURVFF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 2.7584

PSA 66.85

MR 135.547

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.46549

PM7_Total_Energy_ev -5058.28712

PM7_Electronic_Energy_ev -46016.34063

PM7_Dipole_Debye 7.17318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 455.6

PM7_COSMO_Volue_cubic_ang 528.25

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 7.619

PM7_Global_Hardness_ev 3.8095

PM7_Global_Softness_ev 0.262501640635254

PM7_Chemical_Potential_ev -4.7285

PM7_Electronigativity_ev 4.7285

PM7_Back_Donation_Energy_ev -0.952375

PM7_Electrophilicity_ev 2.9345993240582753

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

SMILES c1ccnc(c1)N2CCN(CC2)CC3CCN(C3)c4c5cc(c(cc5ncn4)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CC[C@@H](C1)CN1CCN(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

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/t18-/m1/s1

AuxInfo 1/0/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)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:10.3827,-4.4722,0;10.6942,-5.4225,0;9.4051,-4.2612,0;.8679,-.4977,0;.8679,1.5135,0;10.0214,-6.1693,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;8.7323,-5.008,0;2.6038,-.4989,0;2.1004,-3.7907,0;1.7954,-2.8384,0;7.0854,-5.5398,0;7.4515,-3.8441,0;6.1029,-5.3277,0;6.4691,-3.6319,0;3.4152,-2.841,0;3.1019,-3.7923,0;-.8638,-1.5013,0;-.8704,2.5031,0;4.8125,-4.1616,0;9.0371,-5.9659,0;2.6012,1.5123,0;3.4748,.0023,0;7.7549,-4.797,0;2.6037,-2.2489,0;5.7899,-4.3727,0;-.8653,-.5013,0;-.8675,1.5031,0;10.7173,-4.1007,0;11.1834,-5.5258,0;9.2515,-3.7854,0;.8677,-.9977,0;.8679,2.0135,0;10.1772,-6.6444,0;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;7.5091,-5.8053,0;6.897,-6.003,0;7.4711,-3.3445,0;7.947,-3.777,0;6.0849,-5.8273,0;5.6079,-5.3976,0;6.0469,-3.364,0;6.6588,-3.1693,0;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;

Duplicates CHEMBL5185101_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185101_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185101_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185101_s0_p0.sdf

Formula	C₂₄H₃₀N₆O₂
MW	434.54
InChIKey	FUABZNQUXURVFF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	2.7584
PSA	66.85
MR	135.547
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.46549
PM7_Total_Energy_ev	-5058.28712
PM7_Electronic_Energy_ev	-46016.34063
PM7_Dipole_Debye	7.17318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	455.6
PM7_COSMO_Volue_cubic_ang	528.25
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	7.619
PM7_Global_Hardness_ev	3.8095
PM7_Global_Softness_ev	0.262501640635254
PM7_Chemical_Potential_ev	-4.7285
PM7_Electronigativity_ev	4.7285
PM7_Back_Donation_Energy_ev	-0.952375
PM7_Electrophilicity_ev	2.9345993240582753
OPENEYE_Name	6,7-dimethoxy-4-[(1~{R},3~{R})-3-[[4-(2-pyridyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]quinazoline
SMILES	c1ccnc(c1)N2CCN(CC2)CC3CCN(C3)c4c5cc(c(cc5ncn4)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CC[C@@H](C1)CN1CCN(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
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/t18-/m1/s1
AuxInfo	1/0/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)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:10.3827,-4.4722,0;10.6942,-5.4225,0;9.4051,-4.2612,0;.8679,-.4977,0;.8679,1.5135,0;10.0214,-6.1693,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;8.7323,-5.008,0;2.6038,-.4989,0;2.1004,-3.7907,0;1.7954,-2.8384,0;7.0854,-5.5398,0;7.4515,-3.8441,0;6.1029,-5.3277,0;6.4691,-3.6319,0;3.4152,-2.841,0;3.1019,-3.7923,0;-.8638,-1.5013,0;-.8704,2.5031,0;4.8125,-4.1616,0;9.0371,-5.9659,0;2.6012,1.5123,0;3.4748,.0023,0;7.7549,-4.797,0;2.6037,-2.2489,0;5.7899,-4.3727,0;-.8653,-.5013,0;-.8675,1.5031,0;10.7173,-4.1007,0;11.1834,-5.5258,0;9.2515,-3.7854,0;.8677,-.9977,0;.8679,2.0135,0;10.1772,-6.6444,0;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;7.5091,-5.8053,0;6.897,-6.003,0;7.4711,-3.3445,0;7.947,-3.777,0;6.0849,-5.8273,0;5.6079,-5.3976,0;6.0469,-3.364,0;6.6588,-3.1693,0;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;
Duplicates	CHEMBL5185101_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185101_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185101_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185101_s0_p0.sdf