CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187742_s0_p7 (2529674)

Formula C₂₆H₃₄N₅O₃

MW 464.59

InChIKey JDQQYHJJGUOOIV-GYHZVTTGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.5862

PSA 64.39

MR 145.207

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.33315

PM7_Total_Energy_ev -5460.56459

PM7_Electronic_Energy_ev -50913.0021

PM7_Dipole_Debye 15.35167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.532

PM7_LUMO_Energy_ev -3.61

PM7_COSMO_Area_square_ang 483.5

PM7_COSMO_Volue_cubic_ang 572.48

PM7_Electron_Affinity_ev 3.61

PM7_Ionization_Energy_ev 10.532

PM7_Energy_Gap_ev 6.922

PM7_Global_Hardness_ev 3.461

PM7_Global_Softness_ev 0.2889338341519792

PM7_Chemical_Potential_ev -7.071

PM7_Electronigativity_ev 7.071

PM7_Back_Donation_Energy_ev -0.86525

PM7_Electrophilicity_ev 7.223207310026004

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

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CC3CCN(C3)c4c5cc(c(cc5ncn4)OC)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)C[NH+]1CCN(CC1)c1ccccc1OC

InChI 1/C26H33N5O3/c1-32-23-7-5-4-6-22(23)30-12-10-29(11-13-30)16-19-8-9-31(17-19)26-20-14-24(33-2)25(34-3)15-21(20)27-18-28-26/h4-7,14-15,18-19H,8-13,16-17H2,1-3H3/p+1/fC26H34N5O3/h29H/q+1

InChI_3D 1S/C26H33N5O3/c1-32-23-7-5-4-6-22(23)30-12-10-29(11-13-30)16-19-8-9-31(17-19)26-20-14-24(33-2)25(34-3)15-21(20)27-18-28-26/h4-7,14-15,18-19H,8-13,16-17H2,1-3H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:23,24,25,1,2,3,4,15,16,19,20,17,18,5,6,26,21,7,22,8,9,10,11,12,13,14,27,28,31,29,30,32,33,34/E:(10,11)(12,13)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6s8;d3;d4s10;s5;s6d12;s8;;s15;;;s17;s18;;s15s21;;;;s22;d7s9;s7d14;s10s17s18;s14s16s21;s19s20s26;s11s23;s12s24;s13s25;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;s25;s26;s26;s31;/rC:4.5248,-10.7499,0;5.5228,-10.6865,0;3.966,-9.9206,0;5.9666,-9.7845,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;4.4098,-9.0186,0;5.4123,-8.946,0;;0,1.0056,0;2.6038,-.4989,0;2.1005,-3.0407,0;1.7955,-2.0884,0;4.2923,-7.2919,0;2.8536,-8.2613,0;3.7306,-6.4584,0;2.292,-7.4278,0;3.4153,-2.091,0;3.1019,-3.0423,0;6.8516,-7.9824,0;-.8638,-1.5013,0;-.8704,2.5031,0;2.9148,-4.7823,0;2.6012,1.5123,0;3.4748,.0023,0;3.851,-8.1893,0;2.6037,-1.4989,0;2.7277,-6.5222,0;5.8538,-8.0487,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3041,-11.1986,0;5.8004,-11.1024,0;3.4672,-9.9545,0;6.4656,-9.7528,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;2.1515,-3.5381,0;1.611,-3.143,0;1.3383,-2.2908,0;1.5456,-1.6553,0;4.6961,-7.5868,0;4.6524,-6.9451,0;2.3969,-8.4649,0;2.9752,-8.7463,0;4.1879,-6.2561,0;3.6118,-5.9727,0;1.8865,-7.1353,0;1.9328,-7.7757,0;3.6664,-1.6587,0;3.8714,-2.2959,0;3.5907,-3.1478,0;6.8847,-8.4813,0;6.8184,-7.4835,0;7.3505,-7.9492,0;-.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;3.412,-4.8357,0;2.4177,-4.7288,0;2.2469,-6.3851,0;

Duplicates CHEMBL5187742_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187742_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187742_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187742_s0_p7.sdf

Formula	C₂₆H₃₄N₅O₃
MW	464.59
InChIKey	JDQQYHJJGUOOIV-GYHZVTTGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.5862
PSA	64.39
MR	145.207
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.33315
PM7_Total_Energy_ev	-5460.56459
PM7_Electronic_Energy_ev	-50913.0021
PM7_Dipole_Debye	15.35167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.532
PM7_LUMO_Energy_ev	-3.61
PM7_COSMO_Area_square_ang	483.5
PM7_COSMO_Volue_cubic_ang	572.48
PM7_Electron_Affinity_ev	3.61
PM7_Ionization_Energy_ev	10.532
PM7_Energy_Gap_ev	6.922
PM7_Global_Hardness_ev	3.461
PM7_Global_Softness_ev	0.2889338341519792
PM7_Chemical_Potential_ev	-7.071
PM7_Electronigativity_ev	7.071
PM7_Back_Donation_Energy_ev	-0.86525
PM7_Electrophilicity_ev	7.223207310026004
OPENEYE_Name	6,7-dimethoxy-4-[(1~{S},3~{R})-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]pyrrolidin-1-yl]quinazoline
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CC3CCN(C3)c4c5cc(c(cc5ncn4)OC)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)C[NH+]1CCN(CC1)c1ccccc1OC
InChI	1/C26H33N5O3/c1-32-23-7-5-4-6-22(23)30-12-10-29(11-13-30)16-19-8-9-31(17-19)26-20-14-24(33-2)25(34-3)15-21(20)27-18-28-26/h4-7,14-15,18-19H,8-13,16-17H2,1-3H3/p+1/fC26H34N5O3/h29H/q+1
InChI_3D	1S/C26H33N5O3/c1-32-23-7-5-4-6-22(23)30-12-10-29(11-13-30)16-19-8-9-31(17-19)26-20-14-24(33-2)25(34-3)15-21(20)27-18-28-26/h4-7,14-15,18-19H,8-13,16-17H2,1-3H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:23,24,25,1,2,3,4,15,16,19,20,17,18,5,6,26,21,7,22,8,9,10,11,12,13,14,27,28,31,29,30,32,33,34/E:(10,11)(12,13)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6s8;d3;d4s10;s5;s6d12;s8;;s15;;;s17;s18;;s15s21;;;;s22;d7s9;s7d14;s10s17s18;s14s16s21;s19s20s26;s11s23;s12s24;s13s25;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;s25;s26;s26;s31;/rC:4.5248,-10.7499,0;5.5228,-10.6865,0;3.966,-9.9206,0;5.9666,-9.7845,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;4.4098,-9.0186,0;5.4123,-8.946,0;;0,1.0056,0;2.6038,-.4989,0;2.1005,-3.0407,0;1.7955,-2.0884,0;4.2923,-7.2919,0;2.8536,-8.2613,0;3.7306,-6.4584,0;2.292,-7.4278,0;3.4153,-2.091,0;3.1019,-3.0423,0;6.8516,-7.9824,0;-.8638,-1.5013,0;-.8704,2.5031,0;2.9148,-4.7823,0;2.6012,1.5123,0;3.4748,.0023,0;3.851,-8.1893,0;2.6037,-1.4989,0;2.7277,-6.5222,0;5.8538,-8.0487,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3041,-11.1986,0;5.8004,-11.1024,0;3.4672,-9.9545,0;6.4656,-9.7528,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;2.1515,-3.5381,0;1.611,-3.143,0;1.3383,-2.2908,0;1.5456,-1.6553,0;4.6961,-7.5868,0;4.6524,-6.9451,0;2.3969,-8.4649,0;2.9752,-8.7463,0;4.1879,-6.2561,0;3.6118,-5.9727,0;1.8865,-7.1353,0;1.9328,-7.7757,0;3.6664,-1.6587,0;3.8714,-2.2959,0;3.5907,-3.1478,0;6.8847,-8.4813,0;6.8184,-7.4835,0;7.3505,-7.9492,0;-.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;3.412,-4.8357,0;2.4177,-4.7288,0;2.2469,-6.3851,0;
Duplicates	CHEMBL5187742_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187742_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187742_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187742_s0_p7.sdf