CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196416_m1_p0 (2539205)

Formula C₃₆H₄₀FN₇O₄

MW 653.76

InChIKey GGDWWHZGLFZPFP-OMTDIAJWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 93

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.15

logP 4.3873

PSA 123.04

MR 190.072

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.81738

PM7_Total_Energy_ev -7909.59073

PM7_Electronic_Energy_ev -76024.95774

PM7_Dipole_Debye 5.05611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -1.161

PM7_COSMO_Area_square_ang 670.66

PM7_COSMO_Volue_cubic_ang 774.18

PM7_Electron_Affinity_ev 1.161

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 7.427

PM7_Global_Hardness_ev 3.7135

PM7_Global_Softness_ev 0.26928773394371885

PM7_Chemical_Potential_ev -4.8745

PM7_Electronigativity_ev 4.8745

PM7_Back_Donation_Energy_ev -0.928375

PM7_Electrophilicity_ev 3.1992392958125757

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

SMILES c1cc(ccc1C=C2c3nc4cc(c(cc4c(=O)n3CC2)F)N5CCN(CC5)Cc6ccc(cc6)C(=O)NO)C(=O)NCCCN(C)C

Canonical_SMILES ONC(=O)c1ccc(cc1)CN1CCN(CC1)c1cc2nc3/C(=C/c4ccc(cc4)C(=O)NCCCN(C)C)/CCn3c(=O)c2cc1F

InChI 1/C36H40FN7O4/c1-41(2)14-3-13-38-34(45)26-8-4-24(5-9-26)20-28-12-15-44-33(28)39-31-22-32(30(37)21-29(31)36(44)47)43-18-16-42(17-19-43)23-25-6-10-27(11-7-25)35(46)40-48/h4-11,20-22,48H,3,12-19,23H2,1-2H3,(H,38,45)(H,40,46)/f/h38,40H

InChI_3D 1S/C36H40FN7O4/c1-41(2)14-3-13-38-34(45)26-8-4-24(5-9-26)20-28-12-15-44-33(28)39-31-22-32(30(37)21-29(31)36(44)47)43-18-16-42(17-19-43)23-25-6-10-27(11-7-25)35(46)40-48/h4-11,20-22,48H,3,12-19,23H2,1-2H3,(H,38,45)(H,40,46)/b28-20+

AuxInfo 1/1/N:31,32,34,1,2,7,8,3,4,5,6,25,35,36,26,29,30,27,28,22,9,10,33,12,15,13,14,20,11,18,16,17,21,23,24,19,48,41,37,42,43,40,38,39,45,46,44,47/E:(1,2)(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)/F:m/E:m/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;d9;s1d2;s3d4;s5d6;s7d8;d10s11;s10;s9d17;s11;;s20;s12w20;s13;s14;s20;s25;;;s27;s28;;;s15;;s34;s34;s16d21;s17s27s28;s19s21s26;s29s30s33;s23s35;s24;s31s32s36;d19;d23;d24;s42;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s41;s42;s47;/rC:3.8794,-3.5158,0;2.5905,-2.3544,0;3.2066,-4.2625,0;1.9176,-3.1012,0;-6.0793,-2.5189,0;-5.2097,-4.0202,0;-5.2095,-2.0151,0;-4.3399,-3.5164,0;.8679,1.5135,0;.8679,-.4978,0;1.7357,1.0057,0;3.568,-2.5655,0;2.2222,-4.059,0;-6.075,-3.5189,0;-4.3354,-2.5113,0;1.7371,0,0;;0,1.0057,0;2.6012,1.5124,0;4.4307,-.3142,0;3.4722,-.0024,0;4.7394,-1.2654,0;1.0508,-5.3591,0;-6.9403,-4.0202,0;5.0234,.501,0;4.4313,1.3165,0;-.8611,-1.5012,0;-1.7307,-.0001,0;-1.7309,-2.005,0;-2.6004,-.5039,0;5.5805,-8.0944,0;5.9412,-6.4004,0;-3.4701,-2.01,0;3.3157,-6.7268,0;2.3376,-6.5185,0;4.2937,-6.935,0;2.6037,-.4989,0;-.8653,-.5012,0;3.4726,1.0054,0;-2.6048,-1.5088,0;1.3595,-6.3103,0;-6.9389,-5.0202,0;5.2718,-7.1433,0;2.5999,2.5124,0;.0727,-5.1509,0;-7.8071,-3.5214,0;-7.8042,-5.5214,0;-.8675,1.5032,0;4.3686,-3.6192,0;2.4368,-1.8786,0;3.3623,-4.7377,0;1.4289,-2.9956,0;-6.5131,-2.2702,0;-5.2097,-4.5202,0;-5.2117,-1.5151,0;-3.9073,-3.7671,0;.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;-.369,-1.4128,0;-.689,-1.9707,0;-2.0522,.3828,0;-1.4091,.3828,0;-1.4082,-2.3869,0;-2.0502,-2.3897,0;-3.093,-.5895,0;-2.7712,-.0339,0;5.1049,-8.2488,0;6.0561,-7.9401,0;5.7348,-8.57,0;6.3127,-6.735,0;5.5697,-6.0657,0;6.2759,-6.0289,0;-3.7207,-1.5774,0;-3.2195,-2.4427,0;3.2115,-7.2158,0;3.4198,-6.2377,0;2.4417,-6.0295,0;2.2335,-7.0076,0;4.1896,-7.4241,0;4.3979,-6.446,0;1.0248,-6.6817,0;-6.5056,-5.2695,0;-7.8035,-6.0214,0;

Duplicates CHEMBL5196416_m1_p0;CHEMBL5222129_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196416_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196416_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196416_m1_p0.sdf

Formula	C₃₆H₄₀FN₇O₄
MW	653.76
InChIKey	GGDWWHZGLFZPFP-OMTDIAJWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	93
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.15
logP	4.3873
PSA	123.04
MR	190.072
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.81738
PM7_Total_Energy_ev	-7909.59073
PM7_Electronic_Energy_ev	-76024.95774
PM7_Dipole_Debye	5.05611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-1.161
PM7_COSMO_Area_square_ang	670.66
PM7_COSMO_Volue_cubic_ang	774.18
PM7_Electron_Affinity_ev	1.161
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	7.427
PM7_Global_Hardness_ev	3.7135
PM7_Global_Softness_ev	0.26928773394371885
PM7_Chemical_Potential_ev	-4.8745
PM7_Electronigativity_ev	4.8745
PM7_Back_Donation_Energy_ev	-0.928375
PM7_Electrophilicity_ev	3.1992392958125757
OPENEYE_Name	~{N}-[3-(dimethylamino)propyl]-4-[(~{E})-[7-fluoro-6-[4-[[4-(hydroxycarbamoyl)phenyl]methyl]piperazin-1-yl]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]benzamide
SMILES	c1cc(ccc1C=C2c3nc4cc(c(cc4c(=O)n3CC2)F)N5CCN(CC5)Cc6ccc(cc6)C(=O)NO)C(=O)NCCCN(C)C
Canonical_SMILES	ONC(=O)c1ccc(cc1)CN1CCN(CC1)c1cc2nc3/C(=C/c4ccc(cc4)C(=O)NCCCN(C)C)/CCn3c(=O)c2cc1F
InChI	1/C36H40FN7O4/c1-41(2)14-3-13-38-34(45)26-8-4-24(5-9-26)20-28-12-15-44-33(28)39-31-22-32(30(37)21-29(31)36(44)47)43-18-16-42(17-19-43)23-25-6-10-27(11-7-25)35(46)40-48/h4-11,20-22,48H,3,12-19,23H2,1-2H3,(H,38,45)(H,40,46)/f/h38,40H
InChI_3D	1S/C36H40FN7O4/c1-41(2)14-3-13-38-34(45)26-8-4-24(5-9-26)20-28-12-15-44-33(28)39-31-22-32(30(37)21-29(31)36(44)47)43-18-16-42(17-19-43)23-25-6-10-27(11-7-25)35(46)40-48/h4-11,20-22,48H,3,12-19,23H2,1-2H3,(H,38,45)(H,40,46)/b28-20+
AuxInfo	1/1/N:31,32,34,1,2,7,8,3,4,5,6,25,35,36,26,29,30,27,28,22,9,10,33,12,15,13,14,20,11,18,16,17,21,23,24,19,48,41,37,42,43,40,38,39,45,46,44,47/E:(1,2)(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)/F:m/E:m/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;d9;s1d2;s3d4;s5d6;s7d8;d10s11;s10;s9d17;s11;;s20;s12w20;s13;s14;s20;s25;;;s27;s28;;;s15;;s34;s34;s16d21;s17s27s28;s19s21s26;s29s30s33;s23s35;s24;s31s32s36;d19;d23;d24;s42;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s41;s42;s47;/rC:3.8794,-3.5158,0;2.5905,-2.3544,0;3.2066,-4.2625,0;1.9176,-3.1012,0;-6.0793,-2.5189,0;-5.2097,-4.0202,0;-5.2095,-2.0151,0;-4.3399,-3.5164,0;.8679,1.5135,0;.8679,-.4978,0;1.7357,1.0057,0;3.568,-2.5655,0;2.2222,-4.059,0;-6.075,-3.5189,0;-4.3354,-2.5113,0;1.7371,0,0;;0,1.0057,0;2.6012,1.5124,0;4.4307,-.3142,0;3.4722,-.0024,0;4.7394,-1.2654,0;1.0508,-5.3591,0;-6.9403,-4.0202,0;5.0234,.501,0;4.4313,1.3165,0;-.8611,-1.5012,0;-1.7307,-.0001,0;-1.7309,-2.005,0;-2.6004,-.5039,0;5.5805,-8.0944,0;5.9412,-6.4004,0;-3.4701,-2.01,0;3.3157,-6.7268,0;2.3376,-6.5185,0;4.2937,-6.935,0;2.6037,-.4989,0;-.8653,-.5012,0;3.4726,1.0054,0;-2.6048,-1.5088,0;1.3595,-6.3103,0;-6.9389,-5.0202,0;5.2718,-7.1433,0;2.5999,2.5124,0;.0727,-5.1509,0;-7.8071,-3.5214,0;-7.8042,-5.5214,0;-.8675,1.5032,0;4.3686,-3.6192,0;2.4368,-1.8786,0;3.3623,-4.7377,0;1.4289,-2.9956,0;-6.5131,-2.2702,0;-5.2097,-4.5202,0;-5.2117,-1.5151,0;-3.9073,-3.7671,0;.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;-.369,-1.4128,0;-.689,-1.9707,0;-2.0522,.3828,0;-1.4091,.3828,0;-1.4082,-2.3869,0;-2.0502,-2.3897,0;-3.093,-.5895,0;-2.7712,-.0339,0;5.1049,-8.2488,0;6.0561,-7.9401,0;5.7348,-8.57,0;6.3127,-6.735,0;5.5697,-6.0657,0;6.2759,-6.0289,0;-3.7207,-1.5774,0;-3.2195,-2.4427,0;3.2115,-7.2158,0;3.4198,-6.2377,0;2.4417,-6.0295,0;2.2335,-7.0076,0;4.1896,-7.4241,0;4.3979,-6.446,0;1.0248,-6.6817,0;-6.5056,-5.2695,0;-7.8035,-6.0214,0;
Duplicates	CHEMBL5196416_m1_p0;CHEMBL5222129_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196416_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196416_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196416_m1_p0.sdf