CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185730_p0 (2527528)

Formula C₃₀H₃₁FN₆O₂

MW 526.61

InChIKey PDLOSQORPIBBLI-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.58

logP 5.4052

PSA 105.28

MR 155.334

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.26651

PM7_Total_Energy_ev -6276.13789

PM7_Electronic_Energy_ev -55222.76825

PM7_Dipole_Debye 7.76077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.478

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 553.63

PM7_COSMO_Volue_cubic_ang 627.48

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 8.478

PM7_Energy_Gap_ev 7.376

PM7_Global_Hardness_ev 3.688

PM7_Global_Softness_ev 0.27114967462039047

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -0.922

PM7_Electrophilicity_ev 3.1106426247288503

OPENEYE_Name ~{N}-(2-aminophenyl)-4-[(~{E})-[6-[3-(dimethylamino)propylamino]-7-fluoro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]benzamide

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)C=C3c4nc5cc(c(cc5c(=O)n4CC3)F)NCCCN(C)C

Canonical_SMILES CN(CCCNc1cc2nc3/C(=C/c4ccc(cc4)C(=O)Nc4ccccc4N)/CCn3c(=O)c2cc1F)C

InChI 1/C30H31FN6O2/c1-36(2)14-5-13-33-27-18-26-22(17-23(27)31)30(39)37-15-12-21(28(37)34-26)16-19-8-10-20(11-9-19)29(38)35-25-7-4-3-6-24(25)32/h3-4,6-11,16-18,33H,5,12-15,32H2,1-2H3,(H,35,38)/f/h35H

InChI_3D 1S/C30H31FN6O2/c1-36(2)14-5-13-33-27-18-26-22(17-23(27)31)30(39)37-15-12-21(28(37)34-26)16-19-8-10-20(11-9-19)29(38)35-25-7-4-3-6-24(25)32/h3-4,6-11,16-18,33H,5,12-15,32H2,1-2H3,(H,35,38)/b21-16+

AuxInfo 1/1/N:26,27,1,2,28,7,8,3,4,5,6,24,29,30,25,22,9,10,12,13,20,11,18,15,16,14,17,21,23,19,39,33,35,31,34,36,32,38,37/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;;d9;s3d4;s5d6;d10s11;d7;d8s15;s10;s9d17;s11;;s20;s12w20;s13;s20;s24;;;;s28;s28;s14d21;s19s21s25;s15;s16s23;s17s29;s26s27s30;d19;d23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s33;s33;s34;s35;/rC:.3485,-7.4324,0;.037,-6.4821,0;4.3815,-2.9586,0;3.0925,-1.7972,0;3.7086,-3.7053,0;2.4196,-2.544,0;1.326,-7.6435,0;.7099,-5.7353,0;.8679,1.5135,0;.8679,-.4978,0;1.7357,1.0057,0;4.07,-2.0083,0;2.7243,-3.5018,0;1.7371,0,0;1.9988,-6.8967,0;1.6942,-5.9388,0;;0,1.0057,0;2.6012,1.5124,0;4.4307,-.3142,0;3.4722,-.0024,0;4.7394,-1.2654,0;2.0549,-4.2448,0;5.0234,.501,0;4.4313,1.3165,0;-3.0951,-2.1025,0;-4.5963,-1.2386,0;-2.5988,.4963,0;-1.732,-.0025,0;-3.0976,-.3704,0;2.6037,-.4989,0;3.4726,1.0054,0;2.9763,-7.1078,0;2.3636,-5.1959,0;-.8653,-.5012,0;-3.5963,-1.2372,0;2.5999,2.5124,0;1.0768,-4.0365,0;-.8675,1.5032,0;.0138,-7.8038,0;-.4522,-6.3787,0;4.8707,-3.062,0;2.9389,-1.3214,0;3.8644,-4.1805,0;1.9309,-2.4384,0;1.4796,-8.1193,0;.5541,-5.2602,0;.8679,2.0135,0;.8677,-.9978,0;5.2284,-1.3695,0;5.3951,.8354,0;5.3949,.1663,0;4.2281,1.7733,0;4.8644,1.5664,0;-2.6624,-1.8519,0;-3.5278,-2.3531,0;-2.8445,-2.5351,0;-4.5956,-1.7386,0;-4.597,-.7386,0;-5.0963,-1.2393,0;-3.0322,.7457,0;-2.3494,.9297,0;-1.4827,.4309,0;-1.9814,-.4358,0;-2.6642,-.6198,0;-3.5309,-.121,0;3.3121,-6.7374,0;3.1292,-7.5839,0;2.8526,-5.3,0;-.8646,-1.0012,0;

Duplicates CHEMBL5185730_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185730_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185730_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185730_p0.sdf

Formula	C₃₀H₃₁FN₆O₂
MW	526.61
InChIKey	PDLOSQORPIBBLI-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.58
logP	5.4052
PSA	105.28
MR	155.334
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.26651
PM7_Total_Energy_ev	-6276.13789
PM7_Electronic_Energy_ev	-55222.76825
PM7_Dipole_Debye	7.76077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.478
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	553.63
PM7_COSMO_Volue_cubic_ang	627.48
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	8.478
PM7_Energy_Gap_ev	7.376
PM7_Global_Hardness_ev	3.688
PM7_Global_Softness_ev	0.27114967462039047
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-0.922
PM7_Electrophilicity_ev	3.1106426247288503
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[(~{E})-[6-[3-(dimethylamino)propylamino]-7-fluoro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]benzamide
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)C=C3c4nc5cc(c(cc5c(=O)n4CC3)F)NCCCN(C)C
Canonical_SMILES	CN(CCCNc1cc2nc3/C(=C/c4ccc(cc4)C(=O)Nc4ccccc4N)/CCn3c(=O)c2cc1F)C
InChI	1/C30H31FN6O2/c1-36(2)14-5-13-33-27-18-26-22(17-23(27)31)30(39)37-15-12-21(28(37)34-26)16-19-8-10-20(11-9-19)29(38)35-25-7-4-3-6-24(25)32/h3-4,6-11,16-18,33H,5,12-15,32H2,1-2H3,(H,35,38)/f/h35H
InChI_3D	1S/C30H31FN6O2/c1-36(2)14-5-13-33-27-18-26-22(17-23(27)31)30(39)37-15-12-21(28(37)34-26)16-19-8-10-20(11-9-19)29(38)35-25-7-4-3-6-24(25)32/h3-4,6-11,16-18,33H,5,12-15,32H2,1-2H3,(H,35,38)/b21-16+
AuxInfo	1/1/N:26,27,1,2,28,7,8,3,4,5,6,24,29,30,25,22,9,10,12,13,20,11,18,15,16,14,17,21,23,19,39,33,35,31,34,36,32,38,37/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;;d9;s3d4;s5d6;d10s11;d7;d8s15;s10;s9d17;s11;;s20;s12w20;s13;s20;s24;;;;s28;s28;s14d21;s19s21s25;s15;s16s23;s17s29;s26s27s30;d19;d23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s33;s33;s34;s35;/rC:.3485,-7.4324,0;.037,-6.4821,0;4.3815,-2.9586,0;3.0925,-1.7972,0;3.7086,-3.7053,0;2.4196,-2.544,0;1.326,-7.6435,0;.7099,-5.7353,0;.8679,1.5135,0;.8679,-.4978,0;1.7357,1.0057,0;4.07,-2.0083,0;2.7243,-3.5018,0;1.7371,0,0;1.9988,-6.8967,0;1.6942,-5.9388,0;;0,1.0057,0;2.6012,1.5124,0;4.4307,-.3142,0;3.4722,-.0024,0;4.7394,-1.2654,0;2.0549,-4.2448,0;5.0234,.501,0;4.4313,1.3165,0;-3.0951,-2.1025,0;-4.5963,-1.2386,0;-2.5988,.4963,0;-1.732,-.0025,0;-3.0976,-.3704,0;2.6037,-.4989,0;3.4726,1.0054,0;2.9763,-7.1078,0;2.3636,-5.1959,0;-.8653,-.5012,0;-3.5963,-1.2372,0;2.5999,2.5124,0;1.0768,-4.0365,0;-.8675,1.5032,0;.0138,-7.8038,0;-.4522,-6.3787,0;4.8707,-3.062,0;2.9389,-1.3214,0;3.8644,-4.1805,0;1.9309,-2.4384,0;1.4796,-8.1193,0;.5541,-5.2602,0;.8679,2.0135,0;.8677,-.9978,0;5.2284,-1.3695,0;5.3951,.8354,0;5.3949,.1663,0;4.2281,1.7733,0;4.8644,1.5664,0;-2.6624,-1.8519,0;-3.5278,-2.3531,0;-2.8445,-2.5351,0;-4.5956,-1.7386,0;-4.597,-.7386,0;-5.0963,-1.2393,0;-3.0322,.7457,0;-2.3494,.9297,0;-1.4827,.4309,0;-1.9814,-.4358,0;-2.6642,-.6198,0;-3.5309,-.121,0;3.3121,-6.7374,0;3.1292,-7.5839,0;2.8526,-5.3,0;-.8646,-1.0012,0;
Duplicates	CHEMBL5185730_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185730_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185730_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185730_p0.sdf