CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192913_m2_p0_t0 (2535359)

Formula C₃₈H₄₂FN₇O₄

MW 679.79

InChIKey RYLURPBSQVYSQE-DHZUSWRQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 50

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 14

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 3.9

logP 4.7869

PSA 123.04

MR 199.782

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.70033

PM7_Total_Energy_ev -8181.89745

PM7_Electronic_Energy_ev -79467.85848

PM7_Dipole_Debye 5.19738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.557

PM7_LUMO_Energy_ev -1.156

PM7_COSMO_Area_square_ang 706.56

PM7_COSMO_Volue_cubic_ang 810.94

PM7_Electron_Affinity_ev 1.156

PM7_Ionization_Energy_ev 8.557

PM7_Energy_Gap_ev 7.401

PM7_Global_Hardness_ev 3.7005

PM7_Global_Softness_ev 0.2702337521956492

PM7_Chemical_Potential_ev -4.8565

PM7_Electronigativity_ev 4.8565

PM7_Back_Donation_Energy_ev -0.925125

PM7_Electrophilicity_ev 3.1868115457370627

OPENEYE_Name ~{N}-[3-(dimethylamino)propyl]-4-[(~{E})-[7-fluoro-6-[4-[[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]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=CC(=O)NO)C(=O)NCCCN(C)C

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

InChI 1/C38H42FN7O4/c1-43(2)16-3-15-40-37(48)29-11-8-27(9-12-29)22-30-14-17-46-36(30)41-33-24-34(32(39)23-31(33)38(46)49)45-20-18-44(19-21-45)25-28-6-4-26(5-7-28)10-13-35(47)42-50/h4-13,22-24,50H,3,14-21,25H2,1-2H3,(H,40,48)(H,42,47)/f/h40,42H

InChI_3D 1S/C38H42FN7O4/c1-43(2)16-3-15-40-37(48)29-11-8-27(9-12-29)22-30-14-17-46-36(30)41-33-24-34(32(39)23-31(33)38(46)49)45-20-18-44(19-21-45)25-28-6-4-26(5-7-28)10-13-35(47)42-50/h4-13,22-24,50H,3,14-21,25H2,1-2H3,(H,40,48)(H,42,47)/b13-10+,30-22+

AuxInfo 1/1/N:33,34,36,5,6,7,8,1,2,23,3,4,24,27,37,38,28,31,32,29,30,22,9,10,35,13,12,15,14,20,11,18,16,17,26,21,25,19,50,43,39,44,45,42,40,41,48,47,46,49/E:(1,2)(4,5)(6,7)(8,9)(11,12)(18,19)(20,21)/F:m/E:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;d9;s1d2;s5d6;s3d4;s7d8;d10s11;s10;s9d17;s11;;s20;s12w20;s13;w23;s14;s24;s20;s27;;;s29;s30;;;s15;;s36;s36;s16d21;s17s29s30;s19s21s28;s31s32s35;s25s37;s26;s33s34s38;d19;d25;d26;s44;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s24;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s43;s44;s49;/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;-6.075,-3.5189,0;2.2222,-4.059,0;-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;-6.9403,-4.0202,0;-6.9389,-5.0202,0;1.0508,-5.3591,0;-7.8042,-5.5214,0;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;-7.8028,-6.5214,0;5.2718,-7.1433,0;2.5999,2.5124,0;.0727,-5.1509,0;-8.671,-5.0226,0;-8.6681,-7.0226,0;-.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;-7.3737,-3.7708,0;-6.5056,-5.2695,0;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;-7.3694,-6.7708,0;-8.6674,-7.5226,0;

Duplicates CHEMBL5192913_m2_p0_t0;CHEMBL5222276_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192913_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192913_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192913_m2_p0_t0.sdf

Formula	C₃₈H₄₂FN₇O₄
MW	679.79
InChIKey	RYLURPBSQVYSQE-DHZUSWRQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	50
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	14
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	3.9
logP	4.7869
PSA	123.04
MR	199.782
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.70033
PM7_Total_Energy_ev	-8181.89745
PM7_Electronic_Energy_ev	-79467.85848
PM7_Dipole_Debye	5.19738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.557
PM7_LUMO_Energy_ev	-1.156
PM7_COSMO_Area_square_ang	706.56
PM7_COSMO_Volue_cubic_ang	810.94
PM7_Electron_Affinity_ev	1.156
PM7_Ionization_Energy_ev	8.557
PM7_Energy_Gap_ev	7.401
PM7_Global_Hardness_ev	3.7005
PM7_Global_Softness_ev	0.2702337521956492
PM7_Chemical_Potential_ev	-4.8565
PM7_Electronigativity_ev	4.8565
PM7_Back_Donation_Energy_ev	-0.925125
PM7_Electrophilicity_ev	3.1868115457370627
OPENEYE_Name	~{N}-[3-(dimethylamino)propyl]-4-[(~{E})-[7-fluoro-6-[4-[[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]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=CC(=O)NO)C(=O)NCCCN(C)C
Canonical_SMILES	ONC(=O)/C=C/c1ccc(cc1)CN1CCN(CC1)c1cc2nc3/C(=C/c4ccc(cc4)C(=O)NCCCN(C)C)/CCn3c(=O)c2cc1F
InChI	1/C38H42FN7O4/c1-43(2)16-3-15-40-37(48)29-11-8-27(9-12-29)22-30-14-17-46-36(30)41-33-24-34(32(39)23-31(33)38(46)49)45-20-18-44(19-21-45)25-28-6-4-26(5-7-28)10-13-35(47)42-50/h4-13,22-24,50H,3,14-21,25H2,1-2H3,(H,40,48)(H,42,47)/f/h40,42H
InChI_3D	1S/C38H42FN7O4/c1-43(2)16-3-15-40-37(48)29-11-8-27(9-12-29)22-30-14-17-46-36(30)41-33-24-34(32(39)23-31(33)38(46)49)45-20-18-44(19-21-45)25-28-6-4-26(5-7-28)10-13-35(47)42-50/h4-13,22-24,50H,3,14-21,25H2,1-2H3,(H,40,48)(H,42,47)/b13-10+,30-22+
AuxInfo	1/1/N:33,34,36,5,6,7,8,1,2,23,3,4,24,27,37,38,28,31,32,29,30,22,9,10,35,13,12,15,14,20,11,18,16,17,26,21,25,19,50,43,39,44,45,42,40,41,48,47,46,49/E:(1,2)(4,5)(6,7)(8,9)(11,12)(18,19)(20,21)/F:m/E:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;d9;s1d2;s5d6;s3d4;s7d8;d10s11;s10;s9d17;s11;;s20;s12w20;s13;w23;s14;s24;s20;s27;;;s29;s30;;;s15;;s36;s36;s16d21;s17s29s30;s19s21s28;s31s32s35;s25s37;s26;s33s34s38;d19;d25;d26;s44;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s24;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s43;s44;s49;/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;-6.075,-3.5189,0;2.2222,-4.059,0;-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;-6.9403,-4.0202,0;-6.9389,-5.0202,0;1.0508,-5.3591,0;-7.8042,-5.5214,0;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;-7.8028,-6.5214,0;5.2718,-7.1433,0;2.5999,2.5124,0;.0727,-5.1509,0;-8.671,-5.0226,0;-8.6681,-7.0226,0;-.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;-7.3737,-3.7708,0;-6.5056,-5.2695,0;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;-7.3694,-6.7708,0;-8.6674,-7.5226,0;
Duplicates	CHEMBL5192913_m2_p0_t0;CHEMBL5222276_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192913_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192913_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192913_m2_p0_t0.sdf