CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194210_p0 (2536796)

Formula C₃₀H₄₃N₇O₂

MW 533.72

InChIKey GTROCWLWUVDATG-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.49

logP 3.7326

PSA 78.02

MR 169.509

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.09331

PM7_Total_Energy_ev -6157.39659

PM7_Electronic_Energy_ev -66766.6919

PM7_Dipole_Debye 2.13742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.053

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 525.16

PM7_COSMO_Volue_cubic_ang 687.45

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 8.053

PM7_Energy_Gap_ev 7.457

PM7_Global_Hardness_ev 3.7285

PM7_Global_Softness_ev 0.2682043717312592

PM7_Chemical_Potential_ev -4.3245

PM7_Electronigativity_ev 4.3245

PM7_Back_Donation_Energy_ev -0.932125

PM7_Electrophilicity_ev 2.5078852420544453

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

SMILES c1ccc(cc1)CN2CCC(CC2)Nc3c4cc(c(cc4nc(n3)NCCCN5CCN(CC5)C)OC)OC

Canonical_SMILES COc1cc2c(NC3CCN(CC3)Cc3ccccc3)nc(nc2cc1OC)NCCCN1CCN(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)/f/h31-32H

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)

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:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.1835,-8.0299,0;5.198,-7.86,0;6.8278,-7.2651,0;4.8534,-6.9157,0;6.4832,-6.3208,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;5.4942,-6.1413,0;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;5.205,7.021,0;3.4702,7.0205,0;5.2054,6.0159,0;3.4706,6.0154,0;4.1192,-2.374,0;4.3372,8.5184,0;-.8638,-1.5013,0;-1.732,1.0005,0;5.1513,-5.2019,0;4.3387,3.5082,0;4.3384,4.5082,0;4.3391,2.5082,0;2.6012,1.5123,0;3.4748,.0023,0;4.3375,7.5184,0;4.8085,-4.2626,0;4.3381,5.5082,0;2.6037,-1.4989,0;4.3394,1.5082,0;-.8653,-.5013,0;-.8675,1.5031,0;6.3549,-8.4996,0;4.8775,-8.2437,0;7.3202,-7.3522,0;4.3606,-6.8308,0;6.8054,-5.9385,0;.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;5.375,7.4913,0;5.6976,6.9348,0;2.9778,6.934,0;3.3,7.4906,0;5.6976,6.1039,0;5.3783,5.5468,0;3.2979,5.5462,0;2.9783,6.103,0;4.2893,-1.9039,0;3.8372,8.5182,0;4.8372,8.5185,0;4.337,9.0184,0;-.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;4.6816,-5.3734,0;5.621,-5.0305,0;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;

Duplicates CHEMBL5194210_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194210_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194210_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194210_p0.sdf

Formula	C₃₀H₄₃N₇O₂
MW	533.72
InChIKey	GTROCWLWUVDATG-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.49
logP	3.7326
PSA	78.02
MR	169.509
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.09331
PM7_Total_Energy_ev	-6157.39659
PM7_Electronic_Energy_ev	-66766.6919
PM7_Dipole_Debye	2.13742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.053
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	525.16
PM7_COSMO_Volue_cubic_ang	687.45
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	8.053
PM7_Energy_Gap_ev	7.457
PM7_Global_Hardness_ev	3.7285
PM7_Global_Softness_ev	0.2682043717312592
PM7_Chemical_Potential_ev	-4.3245
PM7_Electronigativity_ev	4.3245
PM7_Back_Donation_Energy_ev	-0.932125
PM7_Electrophilicity_ev	2.5078852420544453
OPENEYE_Name	~{N}4-(1-benzyl-4-piperidyl)-6,7-dimethoxy-~{N}2-[3-(4-methylpiperazin-1-yl)propyl]quinazoline-2,4-diamine
SMILES	c1ccc(cc1)CN2CCC(CC2)Nc3c4cc(c(cc4nc(n3)NCCCN5CCN(CC5)C)OC)OC
Canonical_SMILES	COc1cc2c(NC3CCN(CC3)Cc3ccccc3)nc(nc2cc1OC)NCCCN1CCN(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)/f/h31-32H
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)
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:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.1835,-8.0299,0;5.198,-7.86,0;6.8278,-7.2651,0;4.8534,-6.9157,0;6.4832,-6.3208,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;5.4942,-6.1413,0;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;5.205,7.021,0;3.4702,7.0205,0;5.2054,6.0159,0;3.4706,6.0154,0;4.1192,-2.374,0;4.3372,8.5184,0;-.8638,-1.5013,0;-1.732,1.0005,0;5.1513,-5.2019,0;4.3387,3.5082,0;4.3384,4.5082,0;4.3391,2.5082,0;2.6012,1.5123,0;3.4748,.0023,0;4.3375,7.5184,0;4.8085,-4.2626,0;4.3381,5.5082,0;2.6037,-1.4989,0;4.3394,1.5082,0;-.8653,-.5013,0;-.8675,1.5031,0;6.3549,-8.4996,0;4.8775,-8.2437,0;7.3202,-7.3522,0;4.3606,-6.8308,0;6.8054,-5.9385,0;.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;5.375,7.4913,0;5.6976,6.9348,0;2.9778,6.934,0;3.3,7.4906,0;5.6976,6.1039,0;5.3783,5.5468,0;3.2979,5.5462,0;2.9783,6.103,0;4.2893,-1.9039,0;3.8372,8.5182,0;4.8372,8.5185,0;4.337,9.0184,0;-.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;4.6816,-5.3734,0;5.621,-5.0305,0;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;
Duplicates	CHEMBL5194210_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194210_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194210_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194210_p0.sdf