CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191615_p0 (2533951)

Formula C₂₇H₄₀N₆O₃

MW 496.65

InChIKey JBMUWBUCVSKHLE-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 3.9341

PSA 91.85

MR 152.358

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.31058

PM7_Total_Energy_ev -5858.07959

PM7_Electronic_Energy_ev -57313.62042

PM7_Dipole_Debye 4.22521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.263

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 537.06

PM7_COSMO_Volue_cubic_ang 622.57

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 8.263

PM7_Energy_Gap_ev 7.606

PM7_Global_Hardness_ev 3.803

PM7_Global_Softness_ev 0.2629503023928478

PM7_Chemical_Potential_ev -4.46

PM7_Electronigativity_ev 4.46

PM7_Back_Donation_Energy_ev -0.95075

PM7_Electrophilicity_ev 2.615251117538785

OPENEYE_Name ~{N}-[4-[(1-isopropyl-4-piperidyl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]prop-2-enamide

SMILES c1c2c(cc(c1OC)OCCCN3CCCC3)nc(nc2NC4CCN(CC4)C(C)C)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1nc2cc(OCCCN3CCCC3)c(cc2c(n1)NC1CCN(CC1)C(C)C)OC

InChI 1/C27H40N6O3/c1-5-25(34)30-27-29-22-18-24(36-16-8-13-32-11-6-7-12-32)23(35-4)17-21(22)26(31-27)28-20-9-14-33(15-10-20)19(2)3/h5,17-20H,1,6-16H2,2-4H3,(H2,28,29,30,31,34)/f/h28,30H

InChI_3D 1S/C27H40N6O3/c1-5-25(34)30-27-29-22-18-24(36-16-8-13-32-11-6-7-12-32)23(35-4)17-21(22)26(31-27)28-20-9-14-33(15-10-20)19(2)3/h5,17-20H,1,6-16H2,2-4H3,(H2,28,29,30,31,34)

AuxInfo 1/1/N:9,21,22,23,10,12,13,24,14,15,16,17,25,18,19,26,1,2,27,20,3,4,5,6,11,7,8,32,28,33,29,30,31,34,35,36/E:(2,3)(6,7)(9,10)(11,12)(14,15)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;d9;s10;;s12;;;s12;s13;s14;s15;s14s15;;;;;s24;s24;s21s22;s4d8;d7s8;s16s17s25;s18s19s27;s7s20;s8s11;d11;s5s23;s6s26;s1;s2;s9;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s33;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.9376,1.009,0;6.0714,1.5087,0;5.2056,1.0084,0;-5.9116,-.8469,0;-5.4096,-1.7136,0;5.1047,-2.5439,0;3.4749,-3.1388,0;-5.2416,-.1047,0;-4.4297,-1.5063,0;5.4493,-3.4882,0;3.8195,-4.0831,0;4.1192,-2.374,0;5.7513,-6.8459,0;6.3479,-5.5636,0;-.8638,-1.5013,0;-2.5966,.498,0;-3.4612,-.0046,0;-1.732,1.0005,0;5.4085,-5.9065,0;2.6012,1.5123,0;3.4748,.0023,0;-4.3257,-.5071,0;4.8085,-4.2626,0;2.6037,-1.4989,0;4.3394,1.5082,0;5.2059,.0084,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9977,0;.8679,2.0135,0;7.3705,1.2591,0;6.9378,.509,0;6.0713,2.0087,0;-6.3159,-1.141,0;-6.246,-.4752,0;-5.2552,-2.1891,0;-5.8662,-1.9172,0;5.1033,-2.0439,0;5.5969,-2.4562,0;3.0418,-3.3888,0;3.1539,-2.7554,0;-5.6463,.1889,0;-4.9928,.3291,0;-3.9297,-1.5061,0;-4.3776,-2.0036,0;5.8816,-3.237,0;5.7726,-3.8697,0;3.818,-4.5831,0;3.327,-4.1694,0;4.2893,-1.9039,0;6.221,-6.6744,0;5.2817,-7.0173,0;5.9228,-7.3156,0;6.1764,-5.0939,0;6.5193,-6.0333,0;6.8176,-5.3922,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9303,0;-2.3453,.0657,0;-3.2099,-.4368,0;-3.7124,.4277,0;-1.9833,1.4328,0;-1.4808,.5682,0;4.9388,-6.0779,0;2.1707,-1.7489,0;4.3392,2.0082,0;

Duplicates CHEMBL5191615_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191615_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191615_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191615_p0.sdf

Formula	C₂₇H₄₀N₆O₃
MW	496.65
InChIKey	JBMUWBUCVSKHLE-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	3.9341
PSA	91.85
MR	152.358
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.31058
PM7_Total_Energy_ev	-5858.07959
PM7_Electronic_Energy_ev	-57313.62042
PM7_Dipole_Debye	4.22521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.263
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	537.06
PM7_COSMO_Volue_cubic_ang	622.57
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	8.263
PM7_Energy_Gap_ev	7.606
PM7_Global_Hardness_ev	3.803
PM7_Global_Softness_ev	0.2629503023928478
PM7_Chemical_Potential_ev	-4.46
PM7_Electronigativity_ev	4.46
PM7_Back_Donation_Energy_ev	-0.95075
PM7_Electrophilicity_ev	2.615251117538785
OPENEYE_Name	~{N}-[4-[(1-isopropyl-4-piperidyl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]prop-2-enamide
SMILES	c1c2c(cc(c1OC)OCCCN3CCCC3)nc(nc2NC4CCN(CC4)C(C)C)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1nc2cc(OCCCN3CCCC3)c(cc2c(n1)NC1CCN(CC1)C(C)C)OC
InChI	1/C27H40N6O3/c1-5-25(34)30-27-29-22-18-24(36-16-8-13-32-11-6-7-12-32)23(35-4)17-21(22)26(31-27)28-20-9-14-33(15-10-20)19(2)3/h5,17-20H,1,6-16H2,2-4H3,(H2,28,29,30,31,34)/f/h28,30H
InChI_3D	1S/C27H40N6O3/c1-5-25(34)30-27-29-22-18-24(36-16-8-13-32-11-6-7-12-32)23(35-4)17-21(22)26(31-27)28-20-9-14-33(15-10-20)19(2)3/h5,17-20H,1,6-16H2,2-4H3,(H2,28,29,30,31,34)
AuxInfo	1/1/N:9,21,22,23,10,12,13,24,14,15,16,17,25,18,19,26,1,2,27,20,3,4,5,6,11,7,8,32,28,33,29,30,31,34,35,36/E:(2,3)(6,7)(9,10)(11,12)(14,15)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;d9;s10;;s12;;;s12;s13;s14;s15;s14s15;;;;;s24;s24;s21s22;s4d8;d7s8;s16s17s25;s18s19s27;s7s20;s8s11;d11;s5s23;s6s26;s1;s2;s9;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s33;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.9376,1.009,0;6.0714,1.5087,0;5.2056,1.0084,0;-5.9116,-.8469,0;-5.4096,-1.7136,0;5.1047,-2.5439,0;3.4749,-3.1388,0;-5.2416,-.1047,0;-4.4297,-1.5063,0;5.4493,-3.4882,0;3.8195,-4.0831,0;4.1192,-2.374,0;5.7513,-6.8459,0;6.3479,-5.5636,0;-.8638,-1.5013,0;-2.5966,.498,0;-3.4612,-.0046,0;-1.732,1.0005,0;5.4085,-5.9065,0;2.6012,1.5123,0;3.4748,.0023,0;-4.3257,-.5071,0;4.8085,-4.2626,0;2.6037,-1.4989,0;4.3394,1.5082,0;5.2059,.0084,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9977,0;.8679,2.0135,0;7.3705,1.2591,0;6.9378,.509,0;6.0713,2.0087,0;-6.3159,-1.141,0;-6.246,-.4752,0;-5.2552,-2.1891,0;-5.8662,-1.9172,0;5.1033,-2.0439,0;5.5969,-2.4562,0;3.0418,-3.3888,0;3.1539,-2.7554,0;-5.6463,.1889,0;-4.9928,.3291,0;-3.9297,-1.5061,0;-4.3776,-2.0036,0;5.8816,-3.237,0;5.7726,-3.8697,0;3.818,-4.5831,0;3.327,-4.1694,0;4.2893,-1.9039,0;6.221,-6.6744,0;5.2817,-7.0173,0;5.9228,-7.3156,0;6.1764,-5.0939,0;6.5193,-6.0333,0;6.8176,-5.3922,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9303,0;-2.3453,.0657,0;-3.2099,-.4368,0;-3.7124,.4277,0;-1.9833,1.4328,0;-1.4808,.5682,0;4.9388,-6.0779,0;2.1707,-1.7489,0;4.3392,2.0082,0;
Duplicates	CHEMBL5191615_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191615_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191615_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191615_p0.sdf