CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185651_p0 (2527448)

Formula C₂₈H₂₇N₅O₂

MW 465.55

InChIKey WPJBPPULKVPQHK-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 5.1223

PSA 70.59

MR 144.904

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.95653

PM7_Total_Energy_ev -5323.11252

PM7_Electronic_Energy_ev -50686.34142

PM7_Dipole_Debye 4.82852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.612

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 458.12

PM7_COSMO_Volue_cubic_ang 561.23

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 7.612

PM7_Energy_Gap_ev 6.754

PM7_Global_Hardness_ev 3.377

PM7_Global_Softness_ev 0.29612081729345574

PM7_Chemical_Potential_ev -4.235

PM7_Electronigativity_ev 4.235

PM7_Back_Donation_Energy_ev -0.84425

PM7_Electrophilicity_ev 2.65549674267101

OPENEYE_Name 7-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]oxyindan-1-one

SMILES c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)N4CCN(CC4)C)Oc5cccc6c5C(=O)CC6

Canonical_SMILES CN1CCN(CC1)c1ccc(cc1)Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)cccc2

InChI 1/C28H27N5O2/c1-32-15-17-33(18-16-32)21-12-10-20(11-13-21)29-28-30-23-7-3-2-6-22(23)27(31-28)35-25-8-4-5-19-9-14-24(34)26(19)25/h2-8,10-13H,9,14-18H2,1H3,(H,29,30,31)/f/h29H

InChI_3D 1S/C28H27N5O2/c1-32-15-17-33(18-16-32)21-12-10-20(11-13-21)29-28-30-23-7-3-2-6-22(23)27(31-28)35-25-8-4-5-19-9-14-24(34)26(19)25/h2-8,10-13H,9,14-18H2,1H3,(H,29,30,31)

AuxInfo 1/1/N:28,1,2,3,5,4,6,11,22,9,10,7,8,23,26,27,24,25,14,17,16,12,15,21,18,13,19,20,33,29,30,32,31,34,35/E:(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;d7;s8;s3;d4;;s5d13;d6s12;s7d8;s9d10;d11s13;s12;;s13;s14;s21s22;;;s24;s25;;s15d20;d19s20;s16s24s25;s26s27s28;s17s20;d21;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s33;/rC:;0,1.0056,0;5.206,-1.9983,0;.8679,-.4977,0;5.2123,-3.0039,0;.8679,1.5135,0;3.4711,4.0208,0;5.2061,4.0213,0;3.4714,3.0156,0;5.2064,3.0161,0;4.3347,-1.4958,0;1.7371,0,0;3.4663,-2.999,0;4.3387,-3.5021,0;1.7358,1.0056,0;4.3384,4.5186,0;4.3391,2.5082,0;3.4697,-1.999,0;2.6038,-.4989,0;3.4735,1.0079,0;2.7181,-3.6732,0;4.1296,-4.4872,0;3.1282,-4.5931,0;5.2054,6.0164,0;3.4706,6.0159,0;5.205,7.0215,0;3.4702,7.021,0;4.3372,8.5288,0;2.6012,1.5123,0;3.4748,.0023,0;4.3381,5.5186,0;4.3375,7.5288,0;4.3394,1.5082,0;1.7399,-3.4657,0;2.6037,-1.4989,0;-.4326,-.2506,0;-.4337,1.2543,0;5.6381,-1.7468,0;.8677,-.9977,0;5.6454,-3.2537,0;.8679,2.0135,0;3.0384,4.2713,0;5.6387,4.2721,0;3.0377,2.7667,0;5.6402,2.7676,0;4.3337,-.9958,0;4.6269,-4.5392,0;4.1299,-4.9872,0;3.2324,-5.0821,0;2.6527,-4.7478,0;5.3757,5.5463,0;5.6978,6.103,0;2.9781,6.1021,0;3.3006,5.5457,0;5.6973,6.9339,0;5.3777,7.4908,0;3.2973,7.4901,0;2.978,6.9331,0;4.8372,8.5289,0;3.8372,8.5286,0;4.337,9.0288,0;4.7725,1.2583,0;

Duplicates CHEMBL5185651_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185651_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185651_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185651_p0.sdf

Formula	C₂₈H₂₇N₅O₂
MW	465.55
InChIKey	WPJBPPULKVPQHK-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	5.1223
PSA	70.59
MR	144.904
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.95653
PM7_Total_Energy_ev	-5323.11252
PM7_Electronic_Energy_ev	-50686.34142
PM7_Dipole_Debye	4.82852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.612
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	458.12
PM7_COSMO_Volue_cubic_ang	561.23
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	7.612
PM7_Energy_Gap_ev	6.754
PM7_Global_Hardness_ev	3.377
PM7_Global_Softness_ev	0.29612081729345574
PM7_Chemical_Potential_ev	-4.235
PM7_Electronigativity_ev	4.235
PM7_Back_Donation_Energy_ev	-0.84425
PM7_Electrophilicity_ev	2.65549674267101
OPENEYE_Name	7-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]oxyindan-1-one
SMILES	c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)N4CCN(CC4)C)Oc5cccc6c5C(=O)CC6
Canonical_SMILES	CN1CCN(CC1)c1ccc(cc1)Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)cccc2
InChI	1/C28H27N5O2/c1-32-15-17-33(18-16-32)21-12-10-20(11-13-21)29-28-30-23-7-3-2-6-22(23)27(31-28)35-25-8-4-5-19-9-14-24(34)26(19)25/h2-8,10-13H,9,14-18H2,1H3,(H,29,30,31)/f/h29H
InChI_3D	1S/C28H27N5O2/c1-32-15-17-33(18-16-32)21-12-10-20(11-13-21)29-28-30-23-7-3-2-6-22(23)27(31-28)35-25-8-4-5-19-9-14-24(34)26(19)25/h2-8,10-13H,9,14-18H2,1H3,(H,29,30,31)
AuxInfo	1/1/N:28,1,2,3,5,4,6,11,22,9,10,7,8,23,26,27,24,25,14,17,16,12,15,21,18,13,19,20,33,29,30,32,31,34,35/E:(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;d7;s8;s3;d4;;s5d13;d6s12;s7d8;s9d10;d11s13;s12;;s13;s14;s21s22;;;s24;s25;;s15d20;d19s20;s16s24s25;s26s27s28;s17s20;d21;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s33;/rC:;0,1.0056,0;5.206,-1.9983,0;.8679,-.4977,0;5.2123,-3.0039,0;.8679,1.5135,0;3.4711,4.0208,0;5.2061,4.0213,0;3.4714,3.0156,0;5.2064,3.0161,0;4.3347,-1.4958,0;1.7371,0,0;3.4663,-2.999,0;4.3387,-3.5021,0;1.7358,1.0056,0;4.3384,4.5186,0;4.3391,2.5082,0;3.4697,-1.999,0;2.6038,-.4989,0;3.4735,1.0079,0;2.7181,-3.6732,0;4.1296,-4.4872,0;3.1282,-4.5931,0;5.2054,6.0164,0;3.4706,6.0159,0;5.205,7.0215,0;3.4702,7.021,0;4.3372,8.5288,0;2.6012,1.5123,0;3.4748,.0023,0;4.3381,5.5186,0;4.3375,7.5288,0;4.3394,1.5082,0;1.7399,-3.4657,0;2.6037,-1.4989,0;-.4326,-.2506,0;-.4337,1.2543,0;5.6381,-1.7468,0;.8677,-.9977,0;5.6454,-3.2537,0;.8679,2.0135,0;3.0384,4.2713,0;5.6387,4.2721,0;3.0377,2.7667,0;5.6402,2.7676,0;4.3337,-.9958,0;4.6269,-4.5392,0;4.1299,-4.9872,0;3.2324,-5.0821,0;2.6527,-4.7478,0;5.3757,5.5463,0;5.6978,6.103,0;2.9781,6.1021,0;3.3006,5.5457,0;5.6973,6.9339,0;5.3777,7.4908,0;3.2973,7.4901,0;2.978,6.9331,0;4.8372,8.5289,0;3.8372,8.5286,0;4.337,9.0288,0;4.7725,1.2583,0;
Duplicates	CHEMBL5185651_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185651_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185651_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185651_p0.sdf