CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194009_m1_p0 (2536568)

Formula C₃₁H₃₉FN₆O₄

MW 578.69

InChIKey ZVAJHCGSHAGKOD-XWQTZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 17

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.54

logP 4.884

PSA 128.59

MR 162.285

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.42776

PM7_Total_Energy_ev -7097.33885

PM7_Electronic_Energy_ev -63237.66107

PM7_Dipole_Debye 2.3647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -1.133

PM7_COSMO_Area_square_ang 627.89

PM7_COSMO_Volue_cubic_ang 699.55

PM7_Electron_Affinity_ev 1.133

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 7.54

PM7_Global_Hardness_ev 3.77

PM7_Global_Softness_ev 0.26525198938992045

PM7_Chemical_Potential_ev -4.903

PM7_Electronigativity_ev 4.903

PM7_Back_Donation_Energy_ev -0.9425

PM7_Electrophilicity_ev 3.188250530503979

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

SMILES c1cc(ccc1C=C2c3nc4cc(c(cc4c(=O)n3CC2)F)NCCCCCCC(=O)NO)C(=O)NCCCN(C)C

Canonical_SMILES ONC(=O)CCCCCCNc1cc2nc3/C(=C/c4ccc(cc4)C(=O)NCCCN(C)C)/CCn3c(=O)c2cc1F

InChI 1/C31H39FN6O4/c1-37(2)16-7-15-34-30(40)22-11-9-21(10-12-22)18-23-13-17-38-29(23)35-26-20-27(25(32)19-24(26)31(38)41)33-14-6-4-3-5-8-28(39)36-42/h9-12,18-20,33,42H,3-8,13-17H2,1-2H3,(H,34,40)(H,36,39)/f/h34,36H

InChI_3D 1S/C31H39FN6O4/c1-37(2)16-7-15-34-30(40)22-11-9-21(10-12-22)18-23-13-17-38-29(23)35-26-20-27(25(32)19-24(26)31(38)41)33-14-6-4-3-5-8-28(39)36-42/h9-12,18-20,33,42H,3-8,13-17H2,1-2H3,(H,34,40)(H,36,39)/b23-18+

AuxInfo 1/1/N:21,22,25,26,24,27,28,23,1,2,3,4,19,29,30,31,20,16,5,6,8,9,14,7,12,10,11,18,15,17,13,42,34,35,32,36,37,33,40,39,38,41/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;d6s7;s6;s5d11;s7;;s14;s8w14;s9;;s14;s19;;;s18;s23;s24;s25;s26;;s27;s28;s28;s10d15;s13s15s20;s11s29;s17s30;s18;s21s22s31;d13;d17;d18;s36;s12;s1;s2;s3;s4;s5;s6;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s35;s36;s41;/rC:3.8794,-3.5158,0;2.5905,-2.3544,0;3.2066,-4.2625,0;1.9176,-3.1012,0;.8679,1.5135,0;.8679,-.4978,0;1.7357,1.0057,0;3.568,-2.5655,0;2.2222,-4.059,0;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;-6.9325,2.9902,0;5.0234,.501,0;4.4313,1.3165,0;5.5805,-8.0944,0;5.9412,-6.4004,0;-6.0657,2.4914,0;-5.199,1.9926,0;-4.3323,1.4938,0;-3.4655,.9951,0;-2.5988,.4963,0;3.3157,-6.7268,0;-1.732,-.0025,0;2.3376,-6.5185,0;4.2937,-6.935,0;2.6037,-.4989,0;3.4726,1.0054,0;-.8653,-.5012,0;1.3595,-6.3103,0;-6.9339,3.9902,0;5.2718,-7.1433,0;2.5999,2.5124,0;.0727,-5.1509,0;-7.7978,2.4889,0;-7.8006,4.4889,0;-.8675,1.5032,0;4.3686,-3.6192,0;2.4368,-1.8786,0;3.3623,-4.7377,0;1.4289,-2.9956,0;.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;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;-6.3151,2.058,0;-5.8163,2.9248,0;-5.4484,1.5593,0;-4.9496,2.426,0;-4.5816,1.0605,0;-4.0829,1.9272,0;-3.7149,.5617,0;-3.2161,1.4284,0;-2.8482,.0629,0;-2.3494,.9297,0;3.2115,-7.2158,0;3.4198,-6.2377,0;-1.9814,-.4358,0;-1.4827,.4309,0;2.4417,-6.0295,0;2.2335,-7.0076,0;4.1896,-7.4241,0;4.3979,-6.446,0;-.8646,-1.0012,0;1.0248,-6.6817,0;-6.5012,4.2408,0;-7.8013,4.9889,0;

Duplicates CHEMBL5194009_m1_p0;CHEMBL5222399_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194009_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194009_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194009_m1_p0.sdf

Formula	C₃₁H₃₉FN₆O₄
MW	578.69
InChIKey	ZVAJHCGSHAGKOD-XWQTZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	17
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.54
logP	4.884
PSA	128.59
MR	162.285
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.42776
PM7_Total_Energy_ev	-7097.33885
PM7_Electronic_Energy_ev	-63237.66107
PM7_Dipole_Debye	2.3647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-1.133
PM7_COSMO_Area_square_ang	627.89
PM7_COSMO_Volue_cubic_ang	699.55
PM7_Electron_Affinity_ev	1.133
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	7.54
PM7_Global_Hardness_ev	3.77
PM7_Global_Softness_ev	0.26525198938992045
PM7_Chemical_Potential_ev	-4.903
PM7_Electronigativity_ev	4.903
PM7_Back_Donation_Energy_ev	-0.9425
PM7_Electrophilicity_ev	3.188250530503979
OPENEYE_Name	~{N}-[3-(dimethylamino)propyl]-4-[(~{E})-[7-fluoro-6-[[7-(hydroxyamino)-7-oxo-heptyl]amino]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]benzamide
SMILES	c1cc(ccc1C=C2c3nc4cc(c(cc4c(=O)n3CC2)F)NCCCCCCC(=O)NO)C(=O)NCCCN(C)C
Canonical_SMILES	ONC(=O)CCCCCCNc1cc2nc3/C(=C/c4ccc(cc4)C(=O)NCCCN(C)C)/CCn3c(=O)c2cc1F
InChI	1/C31H39FN6O4/c1-37(2)16-7-15-34-30(40)22-11-9-21(10-12-22)18-23-13-17-38-29(23)35-26-20-27(25(32)19-24(26)31(38)41)33-14-6-4-3-5-8-28(39)36-42/h9-12,18-20,33,42H,3-8,13-17H2,1-2H3,(H,34,40)(H,36,39)/f/h34,36H
InChI_3D	1S/C31H39FN6O4/c1-37(2)16-7-15-34-30(40)22-11-9-21(10-12-22)18-23-13-17-38-29(23)35-26-20-27(25(32)19-24(26)31(38)41)33-14-6-4-3-5-8-28(39)36-42/h9-12,18-20,33,42H,3-8,13-17H2,1-2H3,(H,34,40)(H,36,39)/b23-18+
AuxInfo	1/1/N:21,22,25,26,24,27,28,23,1,2,3,4,19,29,30,31,20,16,5,6,8,9,14,7,12,10,11,18,15,17,13,42,34,35,32,36,37,33,40,39,38,41/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;d6s7;s6;s5d11;s7;;s14;s8w14;s9;;s14;s19;;;s18;s23;s24;s25;s26;;s27;s28;s28;s10d15;s13s15s20;s11s29;s17s30;s18;s21s22s31;d13;d17;d18;s36;s12;s1;s2;s3;s4;s5;s6;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s35;s36;s41;/rC:3.8794,-3.5158,0;2.5905,-2.3544,0;3.2066,-4.2625,0;1.9176,-3.1012,0;.8679,1.5135,0;.8679,-.4978,0;1.7357,1.0057,0;3.568,-2.5655,0;2.2222,-4.059,0;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;-6.9325,2.9902,0;5.0234,.501,0;4.4313,1.3165,0;5.5805,-8.0944,0;5.9412,-6.4004,0;-6.0657,2.4914,0;-5.199,1.9926,0;-4.3323,1.4938,0;-3.4655,.9951,0;-2.5988,.4963,0;3.3157,-6.7268,0;-1.732,-.0025,0;2.3376,-6.5185,0;4.2937,-6.935,0;2.6037,-.4989,0;3.4726,1.0054,0;-.8653,-.5012,0;1.3595,-6.3103,0;-6.9339,3.9902,0;5.2718,-7.1433,0;2.5999,2.5124,0;.0727,-5.1509,0;-7.7978,2.4889,0;-7.8006,4.4889,0;-.8675,1.5032,0;4.3686,-3.6192,0;2.4368,-1.8786,0;3.3623,-4.7377,0;1.4289,-2.9956,0;.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;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;-6.3151,2.058,0;-5.8163,2.9248,0;-5.4484,1.5593,0;-4.9496,2.426,0;-4.5816,1.0605,0;-4.0829,1.9272,0;-3.7149,.5617,0;-3.2161,1.4284,0;-2.8482,.0629,0;-2.3494,.9297,0;3.2115,-7.2158,0;3.4198,-6.2377,0;-1.9814,-.4358,0;-1.4827,.4309,0;2.4417,-6.0295,0;2.2335,-7.0076,0;4.1896,-7.4241,0;4.3979,-6.446,0;-.8646,-1.0012,0;1.0248,-6.6817,0;-6.5012,4.2408,0;-7.8013,4.9889,0;
Duplicates	CHEMBL5194009_m1_p0;CHEMBL5222399_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194009_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194009_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194009_m1_p0.sdf