CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198907_p7 (2541860)

Formula C₂₄H₂₇FN₉O

MW 476.54

InChIKey RRFAHEOURMYQSU-QFDCVOEVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 2.6221

PSA 139.36

MR 137.983

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 232.47823

PM7_Total_Energy_ev -5739.77152

PM7_Electronic_Energy_ev -51071.34609

PM7_Dipole_Debye 30.23154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.181

PM7_LUMO_Energy_ev -4.267

PM7_COSMO_Area_square_ang 491.3

PM7_COSMO_Volue_cubic_ang 548.4

PM7_Electron_Affinity_ev 4.267

PM7_Ionization_Energy_ev 10.181

PM7_Energy_Gap_ev 5.914

PM7_Global_Hardness_ev 2.957

PM7_Global_Softness_ev 0.3381805884342239

PM7_Chemical_Potential_ev -7.224

PM7_Electronigativity_ev 7.224

PM7_Back_Donation_Energy_ev -0.73925

PM7_Electrophilicity_ev 8.824175853905986

OPENEYE_Name 2-[1-[6-fluoro-8-(methylamino)-2-[(2-methylpyrimidin-5-yl)carbamoyl]-9~{H}-pyrimido[4,5-b]indol-4-yl]azetidin-3-ylidene]butylammonium

SMILES c1c2c3c(nc(nc3N4CC(=C(CC)C[NH3+])C4)C(=O)Nc5cnc(nc5)C)[nH]c2c(cc1F)NC

Canonical_SMILES CCC(=C1CN(C1)c1nc(nc2c1c1cc(F)cc(c1[nH]2)NC)C(=O)Nc1cnc(nc1)C)C[NH3+]

InChI 1/C24H26FN9O/c1-4-13(7-26)14-10-34(11-14)23-19-17-5-15(25)6-18(27-3)20(17)31-21(19)32-22(33-23)24(35)30-16-8-28-12(2)29-9-16/h5-6,8-9,27H,4,7,10-11,26H2,1-3H3,(H,30,35)(H,31,32,33)/p+1/fC24H27FN9O/h26,30-31H/q+1

InChI_3D 1S/C24H26FN9O/c1-4-13(7-26)14-10-34(11-14)23-19-17-5-15(25)6-18(27-3)20(17)31-21(19)32-22(33-23)24(35)30-16-8-28-12(2)29-9-16/h5-6,8-9,27H,4,7,10-11,26H2,1-3H3,(H,30,35)(H,31,32,33)/p+1

AuxInfo 1/1/N:21,20,22,23,1,2,24,3,4,18,19,14,17,15,10,9,5,8,6,7,11,13,12,16,35,31,33,25,26,32,29,27,28,30,34/E:(8,9)(10,11)(28,29)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s5;s2d7;d3s4;s1d2;d6;s6;;;;s13;d15;s15;s15;s14;;;s17s21;s17;s3d14;d4s14;s11d13;d12s13;s7s11;s12s18s19;s24;s9s16;s8s22;d16;s10;s1;s2;s3;s4;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s31;s31;s32;s33;s31;/rC:-1.3124,-1.1604,0;;-8.2489,-1.0272,0;-7.8753,.6671,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-.6715,.7607,0;-7.5708,-.2854,0;-.3205,-.9605,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-9.5294,.1432,0;-2.684,-4.1616,0;-5.9203,.2397,0;-2.3781,-5.1137,0;-3.5734,-3.7048,0;-2.2271,-3.2722,0;-10.5053,.3613,0;-.4232,-5.536,0;-1.0207,2.4572,0;-1.4007,-5.3249,0;-3.0497,-5.8546,0;-9.2316,-.8166,0;-8.8512,.8851,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-3.1165,-2.8153,0;-3.7213,-6.5956,0;-6.5939,-.4993,0;-.3563,1.7097,0;-6.2234,1.1927,0;.3417,-1.7098,0;-1.4713,-1.6345,0;.49,.0996,0;-8.0966,-1.5035,0;-7.5379,1.0362,0;-3.8019,-4.1495,0;-4.0182,-3.4763,0;-1.9986,-2.8275,0;-1.7824,-3.5007,0;-10.6143,-.1266,0;-10.3963,.8493,0;-10.9933,.4704,0;-.3177,-5.0473,0;-.5288,-6.0247,0;.0655,-5.6416,0;-1.3944,2.125,0;-1.3528,2.8309,0;-.6469,2.7894,0;-1.2951,-4.8361,0;-1.5063,-5.8136,0;-2.6793,-6.1904,0;-3.4202,-5.5189,0;-2.4775,1.6478,0;-3.3509,-6.9314,0;-4.0918,-6.2598,0;-6.4424,-.9758,0;.1334,1.8105,0;-4.0571,-6.966,0;

Duplicates CHEMBL5198907_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198907_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198907_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198907_p7.sdf

Formula	C₂₄H₂₇FN₉O
MW	476.54
InChIKey	RRFAHEOURMYQSU-QFDCVOEVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	2.6221
PSA	139.36
MR	137.983
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	232.47823
PM7_Total_Energy_ev	-5739.77152
PM7_Electronic_Energy_ev	-51071.34609
PM7_Dipole_Debye	30.23154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.181
PM7_LUMO_Energy_ev	-4.267
PM7_COSMO_Area_square_ang	491.3
PM7_COSMO_Volue_cubic_ang	548.4
PM7_Electron_Affinity_ev	4.267
PM7_Ionization_Energy_ev	10.181
PM7_Energy_Gap_ev	5.914
PM7_Global_Hardness_ev	2.957
PM7_Global_Softness_ev	0.3381805884342239
PM7_Chemical_Potential_ev	-7.224
PM7_Electronigativity_ev	7.224
PM7_Back_Donation_Energy_ev	-0.73925
PM7_Electrophilicity_ev	8.824175853905986
OPENEYE_Name	2-[1-[6-fluoro-8-(methylamino)-2-[(2-methylpyrimidin-5-yl)carbamoyl]-9~{H}-pyrimido[4,5-b]indol-4-yl]azetidin-3-ylidene]butylammonium
SMILES	c1c2c3c(nc(nc3N4CC(=C(CC)C[NH3+])C4)C(=O)Nc5cnc(nc5)C)[nH]c2c(cc1F)NC
Canonical_SMILES	CCC(=C1CN(C1)c1nc(nc2c1c1cc(F)cc(c1[nH]2)NC)C(=O)Nc1cnc(nc1)C)C[NH3+]
InChI	1/C24H26FN9O/c1-4-13(7-26)14-10-34(11-14)23-19-17-5-15(25)6-18(27-3)20(17)31-21(19)32-22(33-23)24(35)30-16-8-28-12(2)29-9-16/h5-6,8-9,27H,4,7,10-11,26H2,1-3H3,(H,30,35)(H,31,32,33)/p+1/fC24H27FN9O/h26,30-31H/q+1
InChI_3D	1S/C24H26FN9O/c1-4-13(7-26)14-10-34(11-14)23-19-17-5-15(25)6-18(27-3)20(17)31-21(19)32-22(33-23)24(35)30-16-8-28-12(2)29-9-16/h5-6,8-9,27H,4,7,10-11,26H2,1-3H3,(H,30,35)(H,31,32,33)/p+1
AuxInfo	1/1/N:21,20,22,23,1,2,24,3,4,18,19,14,17,15,10,9,5,8,6,7,11,13,12,16,35,31,33,25,26,32,29,27,28,30,34/E:(8,9)(10,11)(28,29)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s5;s2d7;d3s4;s1d2;d6;s6;;;;s13;d15;s15;s15;s14;;;s17s21;s17;s3d14;d4s14;s11d13;d12s13;s7s11;s12s18s19;s24;s9s16;s8s22;d16;s10;s1;s2;s3;s4;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s31;s31;s32;s33;s31;/rC:-1.3124,-1.1604,0;;-8.2489,-1.0272,0;-7.8753,.6671,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-.6715,.7607,0;-7.5708,-.2854,0;-.3205,-.9605,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-9.5294,.1432,0;-2.684,-4.1616,0;-5.9203,.2397,0;-2.3781,-5.1137,0;-3.5734,-3.7048,0;-2.2271,-3.2722,0;-10.5053,.3613,0;-.4232,-5.536,0;-1.0207,2.4572,0;-1.4007,-5.3249,0;-3.0497,-5.8546,0;-9.2316,-.8166,0;-8.8512,.8851,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-3.1165,-2.8153,0;-3.7213,-6.5956,0;-6.5939,-.4993,0;-.3563,1.7097,0;-6.2234,1.1927,0;.3417,-1.7098,0;-1.4713,-1.6345,0;.49,.0996,0;-8.0966,-1.5035,0;-7.5379,1.0362,0;-3.8019,-4.1495,0;-4.0182,-3.4763,0;-1.9986,-2.8275,0;-1.7824,-3.5007,0;-10.6143,-.1266,0;-10.3963,.8493,0;-10.9933,.4704,0;-.3177,-5.0473,0;-.5288,-6.0247,0;.0655,-5.6416,0;-1.3944,2.125,0;-1.3528,2.8309,0;-.6469,2.7894,0;-1.2951,-4.8361,0;-1.5063,-5.8136,0;-2.6793,-6.1904,0;-3.4202,-5.5189,0;-2.4775,1.6478,0;-3.3509,-6.9314,0;-4.0918,-6.2598,0;-6.4424,-.9758,0;.1334,1.8105,0;-4.0571,-6.966,0;
Duplicates	CHEMBL5198907_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198907_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198907_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198907_p7.sdf