CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193791_p7 (2536336)

Formula C₂₉H₃₀N₅O₃

MW 496.59

InChIKey JUAREYAJUMHKBI-WJRDQUGGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 5.3451

PSA 81.02

MR 152.359

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.51319

PM7_Total_Energy_ev -5775.00191

PM7_Electronic_Energy_ev -56637.79274

PM7_Dipole_Debye 33.81843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.953

PM7_LUMO_Energy_ev -4.01

PM7_COSMO_Area_square_ang 490.18

PM7_COSMO_Volue_cubic_ang 601.34

PM7_Electron_Affinity_ev 4.01

PM7_Ionization_Energy_ev 9.953

PM7_Energy_Gap_ev 5.943

PM7_Global_Hardness_ev 2.9715

PM7_Global_Softness_ev 0.3365303718660609

PM7_Chemical_Potential_ev -6.9815

PM7_Electronigativity_ev 6.9815

PM7_Back_Donation_Energy_ev -0.742875

PM7_Electrophilicity_ev 8.201471016321722

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

SMILES c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3OC)N4CC[NH+](CC4)C)Oc5cccc6c5C(=O)CC6

Canonical_SMILES COc1cc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)cccc2)N1CC[NH+](CC1)C

InChI 1/C29H29N5O3/c1-33-14-16-34(17-15-33)20-11-12-23(26(18-20)36-2)31-29-30-22-8-4-3-7-21(22)28(32-29)37-25-9-5-6-19-10-13-24(35)27(19)25/h3-9,11-12,18H,10,13-17H2,1-2H3,(H,30,31,32)/p+1/fC29H30N5O3/h31,33H/q+1

InChI_3D 1S/C29H29N5O3/c1-33-14-16-34(17-15-33)20-11-12-23(26(18-20)36-2)31-29-30-22-8-4-3-7-21(22)28(32-29)37-25-9-5-6-19-10-13-24(35)27(19)25/h3-9,11-12,18H,10,13-17H2,1-2H3,(H,30,31,32)/p+1

AuxInfo 1/1/N:28,29,1,2,3,5,4,6,9,22,7,8,23,26,27,24,25,10,13,15,11,14,16,21,17,18,12,19,20,30,34,31,33,32,35,37,36/E:(14,15)(16,17)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;s3;;d4;;s5d12;d6s11;s7d10;s8;d9s12;s10d16;s11;;s12;s13;s21s22;;;s24;s25;;;s14d20;d19s20;s15s24s25;s26s27s28;s16s20;d21;s17s19;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s34;s33;/rC:;0,1.0056,0;5.206,-1.9983,0;.8679,-.4977,0;5.2123,-3.0039,0;.8679,1.5135,0;3.4665,4.008,0;3.4669,3.0079,0;4.3347,-1.4958,0;5.2017,4.0135,0;1.7371,0,0;3.4663,-2.999,0;4.3387,-3.5021,0;1.7358,1.0056,0;4.3295,4.5133,0;4.3391,2.5082,0;3.4697,-1.999,0;5.2109,3.0084,0;2.6038,-.4989,0;3.4735,1.0079,0;2.7181,-3.6732,0;4.1296,-4.4872,0;3.1282,-4.5931,0;5.1898,6.015,0;3.455,6.0068,0;5.1851,7.0201,0;3.4503,7.0119,0;5.4364,8.8672,0;6.9429,3.0141,0;2.6012,1.5123,0;3.4748,.0023,0;4.3248,5.5133,0;4.3153,7.5235,0;4.3394,1.5082,0;1.7399,-3.4657,0;2.6037,-1.4989,0;6.0785,2.5113,0;-.4326,-.2506,0;-.4337,1.2543,0;5.6381,-1.7468,0;.8677,-.9977,0;5.6454,-3.2537,0;.8679,2.0135,0;3.0327,4.2565,0;3.0343,2.7571,0;4.3337,-.9958,0;5.6331,4.2662,0;4.6269,-4.5392,0;4.1299,-4.9872,0;3.2324,-5.0821,0;2.6527,-4.7478,0;5.3622,5.5456,0;5.6819,6.1037,0;2.9622,6.0908,0;3.2871,5.5358,0;5.6777,6.9346,0;5.3557,7.4901,0;3.2753,7.4803,0;2.9585,6.9218,0;5.8204,8.5469,0;5.0525,9.1875,0;5.7568,9.2511,0;7.1943,2.5819,0;6.6915,3.4463,0;7.3751,3.2655,0;4.7725,1.2583,0;3.9914,7.9044,0;

Duplicates CHEMBL5193791_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193791_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193791_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193791_p7.sdf

Formula	C₂₉H₃₀N₅O₃
MW	496.59
InChIKey	JUAREYAJUMHKBI-WJRDQUGGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	5.3451
PSA	81.02
MR	152.359
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.51319
PM7_Total_Energy_ev	-5775.00191
PM7_Electronic_Energy_ev	-56637.79274
PM7_Dipole_Debye	33.81843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.953
PM7_LUMO_Energy_ev	-4.01
PM7_COSMO_Area_square_ang	490.18
PM7_COSMO_Volue_cubic_ang	601.34
PM7_Electron_Affinity_ev	4.01
PM7_Ionization_Energy_ev	9.953
PM7_Energy_Gap_ev	5.943
PM7_Global_Hardness_ev	2.9715
PM7_Global_Softness_ev	0.3365303718660609
PM7_Chemical_Potential_ev	-6.9815
PM7_Electronigativity_ev	6.9815
PM7_Back_Donation_Energy_ev	-0.742875
PM7_Electrophilicity_ev	8.201471016321722
OPENEYE_Name	7-[2-[2-methoxy-4-(4-methylpiperazin-4-ium-1-yl)anilino]quinazolin-4-yl]oxyindan-1-one
SMILES	c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3OC)N4CC[NH+](CC4)C)Oc5cccc6c5C(=O)CC6
Canonical_SMILES	COc1cc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)cccc2)N1CC[NH+](CC1)C
InChI	1/C29H29N5O3/c1-33-14-16-34(17-15-33)20-11-12-23(26(18-20)36-2)31-29-30-22-8-4-3-7-21(22)28(32-29)37-25-9-5-6-19-10-13-24(35)27(19)25/h3-9,11-12,18H,10,13-17H2,1-2H3,(H,30,31,32)/p+1/fC29H30N5O3/h31,33H/q+1
InChI_3D	1S/C29H29N5O3/c1-33-14-16-34(17-15-33)20-11-12-23(26(18-20)36-2)31-29-30-22-8-4-3-7-21(22)28(32-29)37-25-9-5-6-19-10-13-24(35)27(19)25/h3-9,11-12,18H,10,13-17H2,1-2H3,(H,30,31,32)/p+1
AuxInfo	1/1/N:28,29,1,2,3,5,4,6,9,22,7,8,23,26,27,24,25,10,13,15,11,14,16,21,17,18,12,19,20,30,34,31,33,32,35,37,36/E:(14,15)(16,17)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;s3;;d4;;s5d12;d6s11;s7d10;s8;d9s12;s10d16;s11;;s12;s13;s21s22;;;s24;s25;;;s14d20;d19s20;s15s24s25;s26s27s28;s16s20;d21;s17s19;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s34;s33;/rC:;0,1.0056,0;5.206,-1.9983,0;.8679,-.4977,0;5.2123,-3.0039,0;.8679,1.5135,0;3.4665,4.008,0;3.4669,3.0079,0;4.3347,-1.4958,0;5.2017,4.0135,0;1.7371,0,0;3.4663,-2.999,0;4.3387,-3.5021,0;1.7358,1.0056,0;4.3295,4.5133,0;4.3391,2.5082,0;3.4697,-1.999,0;5.2109,3.0084,0;2.6038,-.4989,0;3.4735,1.0079,0;2.7181,-3.6732,0;4.1296,-4.4872,0;3.1282,-4.5931,0;5.1898,6.015,0;3.455,6.0068,0;5.1851,7.0201,0;3.4503,7.0119,0;5.4364,8.8672,0;6.9429,3.0141,0;2.6012,1.5123,0;3.4748,.0023,0;4.3248,5.5133,0;4.3153,7.5235,0;4.3394,1.5082,0;1.7399,-3.4657,0;2.6037,-1.4989,0;6.0785,2.5113,0;-.4326,-.2506,0;-.4337,1.2543,0;5.6381,-1.7468,0;.8677,-.9977,0;5.6454,-3.2537,0;.8679,2.0135,0;3.0327,4.2565,0;3.0343,2.7571,0;4.3337,-.9958,0;5.6331,4.2662,0;4.6269,-4.5392,0;4.1299,-4.9872,0;3.2324,-5.0821,0;2.6527,-4.7478,0;5.3622,5.5456,0;5.6819,6.1037,0;2.9622,6.0908,0;3.2871,5.5358,0;5.6777,6.9346,0;5.3557,7.4901,0;3.2753,7.4803,0;2.9585,6.9218,0;5.8204,8.5469,0;5.0525,9.1875,0;5.7568,9.2511,0;7.1943,2.5819,0;6.6915,3.4463,0;7.3751,3.2655,0;4.7725,1.2583,0;3.9914,7.9044,0;
Duplicates	CHEMBL5193791_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193791_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193791_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193791_p7.sdf