CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194210_p7 (2536797)

Formula C₃₀H₄₅N₇O₂

MW 535.73

InChIKey GTROCWLWUVDATG-HXUWPLERNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 84

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.49

logP 4.161

PSA 80.42

MR 171.435

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 326.61721

PM7_Total_Energy_ev -6170.68221

PM7_Electronic_Energy_ev -66143.76095

PM7_Dipole_Debye 13.76893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.661

PM7_LUMO_Energy_ev -5.469

PM7_COSMO_Area_square_ang 561.27

PM7_COSMO_Volue_cubic_ang 689.5

PM7_Electron_Affinity_ev 5.469

PM7_Ionization_Energy_ev 12.661

PM7_Energy_Gap_ev 7.192

PM7_Global_Hardness_ev 3.596

PM7_Global_Softness_ev 0.27808676307007785

PM7_Chemical_Potential_ev -9.065

PM7_Electronigativity_ev 9.065

PM7_Back_Donation_Energy_ev -0.899

PM7_Electrophilicity_ev 11.425782119021134

OPENEYE_Name ~{N}4-(1-benzylpiperidin-1-ium-4-yl)-6,7-dimethoxy-~{N}2-[3-(4-methylpiperazin-1-ium-1-yl)propyl]quinazoline-2,4-diamine

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)Nc3c4cc(c(cc4nc(n3)NCCC[NH+]5CCN(CC5)C)OC)OC

Canonical_SMILES COc1cc2c(N[C@@H]3CC[N@H+](CC3)Cc3ccccc3)nc(nc2cc1OC)NCCC[NH+]1CCN(CC1)C

InChI 1/C30H43N7O2/c1-35-16-18-36(19-17-35)13-7-12-31-30-33-26-21-28(39-3)27(38-2)20-25(26)29(34-30)32-24-10-14-37(15-11-24)22-23-8-5-4-6-9-23/h4-6,8-9,20-21,24H,7,10-19,22H2,1-3H3,(H2,31,32,33,34)/p+2/fC30H45N7O2/h31-32,36-37H/q+2

InChI_3D 1S/C30H43N7O2/c1-35-16-18-36(19-17-35)13-7-12-31-30-33-26-21-28(39-3)27(38-2)20-25(26)29(34-30)32-24-10-14-37(15-11-24)22-23-8-5-4-6-9-23/h4-6,8-9,20-21,24H,7,10-19,22H2,1-3H3,(H2,31,32,33,34)/p+2

AuxInfo 1/1/N:24,25,26,1,2,3,28,4,5,15,16,30,29,17,18,19,20,21,22,6,7,27,9,23,8,10,11,12,13,14,37,36,31,32,33,35,34,38,39/E:(5,6)(8,9)(10,11)(14,15)(16,17)(18,19)/F:m/E:m/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;;;;s15;s16;;;s19;s20;s15s16;;;;s9;;s28;s28;s10d14;d13s14;s19s20s24;s17s18s27;s21s22s29;s13s23;s14s30;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s36;s37;s34;s35;/rC:8.9379,-6.631,0;8.0747,-7.136,0;8.9379,-5.6309,0;7.2028,-6.6359,0;8.066,-5.1308,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;7.194,-5.6307,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;5.1047,-2.5439,0;3.4749,-3.1388,0;5.4493,-3.4882,0;3.8195,-4.0831,0;5.9756,6.8567,0;4.6485,7.9739,0;5.3283,6.0878,0;4.0012,7.205,0;4.1192,-2.374,0;6.2765,8.561,0;-.8638,-1.5013,0;-1.732,1.0005,0;6.3265,-5.1332,0;4.3387,3.5082,0;4.3384,4.5082,0;4.3391,2.5082,0;2.6012,1.5123,0;3.4748,.0023,0;5.6325,7.796,0;4.8085,-4.2626,0;4.3379,6.2582,0;2.6037,-1.4989,0;4.3394,1.5082,0;-.8653,-.5013,0;-.8675,1.5031,0;9.3716,-6.8797,0;8.0769,-7.636,0;9.3706,-5.3803,0;6.7712,-6.8884,0;8.066,-4.6308,0;.8677,-.9977,0;.8679,2.0135,0;5.1033,-2.0439,0;5.5969,-2.4562,0;3.0418,-3.3888,0;3.1539,-2.7554,0;5.8816,-3.237,0;5.7726,-3.8697,0;3.818,-4.5831,0;3.327,-4.1694,0;6.4086,7.1068,0;6.2967,6.4734,0;4.2161,8.225,0;4.8211,8.4432,0;5.7614,5.8379,0;5.1583,5.6176,0;3.5668,6.9574,0;3.6811,7.5892,0;4.2893,-1.9039,0;5.894,8.883,0;6.659,8.239,0;6.5985,8.9435,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.0778,-5.5669,0;6.5753,-4.6995,0;4.8387,3.5083,0;3.8387,3.508,0;3.8384,4.508,0;4.8384,4.5083,0;4.8391,2.5083,0;3.8391,2.508,0;2.1707,-1.7489,0;4.7725,1.2583,0;4.637,-4.7322,0;3.8452,6.1731,0;

Duplicates CHEMBL5194210_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194210_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194210_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194210_p7.sdf

Formula	C₃₀H₄₅N₇O₂
MW	535.73
InChIKey	GTROCWLWUVDATG-HXUWPLERNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	84
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.49
logP	4.161
PSA	80.42
MR	171.435
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	326.61721
PM7_Total_Energy_ev	-6170.68221
PM7_Electronic_Energy_ev	-66143.76095
PM7_Dipole_Debye	13.76893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.661
PM7_LUMO_Energy_ev	-5.469
PM7_COSMO_Area_square_ang	561.27
PM7_COSMO_Volue_cubic_ang	689.5
PM7_Electron_Affinity_ev	5.469
PM7_Ionization_Energy_ev	12.661
PM7_Energy_Gap_ev	7.192
PM7_Global_Hardness_ev	3.596
PM7_Global_Softness_ev	0.27808676307007785
PM7_Chemical_Potential_ev	-9.065
PM7_Electronigativity_ev	9.065
PM7_Back_Donation_Energy_ev	-0.899
PM7_Electrophilicity_ev	11.425782119021134
OPENEYE_Name	~{N}4-(1-benzylpiperidin-1-ium-4-yl)-6,7-dimethoxy-~{N}2-[3-(4-methylpiperazin-1-ium-1-yl)propyl]quinazoline-2,4-diamine
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)Nc3c4cc(c(cc4nc(n3)NCCC[NH+]5CCN(CC5)C)OC)OC
Canonical_SMILES	COc1cc2c(N[C@@H]3CC[N@H+](CC3)Cc3ccccc3)nc(nc2cc1OC)NCCC[NH+]1CCN(CC1)C
InChI	1/C30H43N7O2/c1-35-16-18-36(19-17-35)13-7-12-31-30-33-26-21-28(39-3)27(38-2)20-25(26)29(34-30)32-24-10-14-37(15-11-24)22-23-8-5-4-6-9-23/h4-6,8-9,20-21,24H,7,10-19,22H2,1-3H3,(H2,31,32,33,34)/p+2/fC30H45N7O2/h31-32,36-37H/q+2
InChI_3D	1S/C30H43N7O2/c1-35-16-18-36(19-17-35)13-7-12-31-30-33-26-21-28(39-3)27(38-2)20-25(26)29(34-30)32-24-10-14-37(15-11-24)22-23-8-5-4-6-9-23/h4-6,8-9,20-21,24H,7,10-19,22H2,1-3H3,(H2,31,32,33,34)/p+2
AuxInfo	1/1/N:24,25,26,1,2,3,28,4,5,15,16,30,29,17,18,19,20,21,22,6,7,27,9,23,8,10,11,12,13,14,37,36,31,32,33,35,34,38,39/E:(5,6)(8,9)(10,11)(14,15)(16,17)(18,19)/F:m/E:m/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;;;;s15;s16;;;s19;s20;s15s16;;;;s9;;s28;s28;s10d14;d13s14;s19s20s24;s17s18s27;s21s22s29;s13s23;s14s30;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s36;s37;s34;s35;/rC:8.9379,-6.631,0;8.0747,-7.136,0;8.9379,-5.6309,0;7.2028,-6.6359,0;8.066,-5.1308,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;7.194,-5.6307,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;5.1047,-2.5439,0;3.4749,-3.1388,0;5.4493,-3.4882,0;3.8195,-4.0831,0;5.9756,6.8567,0;4.6485,7.9739,0;5.3283,6.0878,0;4.0012,7.205,0;4.1192,-2.374,0;6.2765,8.561,0;-.8638,-1.5013,0;-1.732,1.0005,0;6.3265,-5.1332,0;4.3387,3.5082,0;4.3384,4.5082,0;4.3391,2.5082,0;2.6012,1.5123,0;3.4748,.0023,0;5.6325,7.796,0;4.8085,-4.2626,0;4.3379,6.2582,0;2.6037,-1.4989,0;4.3394,1.5082,0;-.8653,-.5013,0;-.8675,1.5031,0;9.3716,-6.8797,0;8.0769,-7.636,0;9.3706,-5.3803,0;6.7712,-6.8884,0;8.066,-4.6308,0;.8677,-.9977,0;.8679,2.0135,0;5.1033,-2.0439,0;5.5969,-2.4562,0;3.0418,-3.3888,0;3.1539,-2.7554,0;5.8816,-3.237,0;5.7726,-3.8697,0;3.818,-4.5831,0;3.327,-4.1694,0;6.4086,7.1068,0;6.2967,6.4734,0;4.2161,8.225,0;4.8211,8.4432,0;5.7614,5.8379,0;5.1583,5.6176,0;3.5668,6.9574,0;3.6811,7.5892,0;4.2893,-1.9039,0;5.894,8.883,0;6.659,8.239,0;6.5985,8.9435,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.0778,-5.5669,0;6.5753,-4.6995,0;4.8387,3.5083,0;3.8387,3.508,0;3.8384,4.508,0;4.8384,4.5083,0;4.8391,2.5083,0;3.8391,2.508,0;2.1707,-1.7489,0;4.7725,1.2583,0;4.637,-4.7322,0;3.8452,6.1731,0;
Duplicates	CHEMBL5194210_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194210_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194210_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194210_p7.sdf