CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15036_p7 (12194)

Formula C₃₃H₃₀F₂N₅O₄S

MW 630.69

InChIKey WLAVZAAODLTUSW-CQEMDYKJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.1

logP 5.642

PSA 147.29

MR 169.201

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.06395

PM7_Total_Energy_ev -7669.58932

PM7_Electronic_Energy_ev -67615.87487

PM7_Dipole_Debye 45.70245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.191

PM7_LUMO_Energy_ev -4.43

PM7_COSMO_Area_square_ang 635.89

PM7_COSMO_Volue_cubic_ang 720.84

PM7_Electron_Affinity_ev 4.43

PM7_Ionization_Energy_ev 10.191

PM7_Energy_Gap_ev 5.761

PM7_Global_Hardness_ev 2.8805

PM7_Global_Softness_ev 0.3471619510501649

PM7_Chemical_Potential_ev -7.3105

PM7_Electronigativity_ev 7.3105

PM7_Back_Donation_Energy_ev -0.720125

PM7_Electrophilicity_ev 9.276759286582191

OPENEYE_Name [6-[7-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridyl]methyl-(2-methoxyethyl)ammonium

SMILES c1cc(ncc1C[NH2+]CCOC)c2cc3c(s2)c(ccn3)Oc4ccc(cc4F)NC(=O)C5(CC5)C(=O)Nc6ccc(cc6)F

Canonical_SMILES COCC[NH2+]Cc1ccc(nc1)c1sc2c(c1)nccc2Oc1ccc(cc1F)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F

InChI 1/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42)/p+1/fC33H30F2N5O4S/h36,39-40H/q+1

InChI_3D 1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42)/p+1

AuxInfo 1/1/N:30,1,6,7,3,4,2,8,5,9,27,28,12,32,33,11,10,31,13,14,20,16,17,21,23,15,18,19,24,22,25,26,29,43,44,38,34,35,36,37,39,40,42,41,45/E:(3,4)(5,6)(11,12)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;d1;;;;d9;;s1d13;s10;s3d4;s2d11;s5;s9;s6d7;s11d18;s15d19;s8;d10s23;;;;s27;s25s26s27s28;;s14;;s32;s12d15;s13d23;s16s25;s17s26;s31s32;d25;d26;s18s19;s30s33;s20;s21;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s27;s27;s28;s28;s30;s30;s30;s31;s31;s32;s32;s33;s33;s36;s37;s38;s38;/rC:5.7858,1.3745,0;-2.3827,3.3836,0;-5.1489,10.8607,0;-3.5155,10.2756,0;-1.5166,2.8836,0;-4.8099,11.807,0;-3.1765,11.222,0;4.7858,1.3744,0;0,1.0058,0;2.6938,-.3125,0;-1.5195,4.8888,0;;5.791,-.3606,0;6.2909,.5114,0;1.736,-.0012,0;-4.4999,10.0998,0;-2.3885,4.3836,0;-.6475,3.3888,0;.868,1.5138,0;-3.822,11.9925,0;-.6446,4.3939,0;1.736,1.0058,0;4.2858,.5024,0;3.2858,.5023,0;-4.1904,8.3956,0;-3.2611,5.8798,0;-5.7682,6.9163,0;-5.4217,5.9783,0;-4.7805,6.7481,0;12.2909,.5382,0;7.2909,.5159,0;9.2909,.5248,0;10.2909,.5293,0;.868,-.4978,0;4.7859,-.3696,0;-4.8371,9.1584,0;-3.2567,4.8798,0;8.2909,.5203,0;-3.2065,8.5743,0;-2.3973,6.3836,0;.868,2.5138,0;11.2909,.5337,0;-3.4848,12.9339,0;.22,4.8965,0;2.6938,1.3169,0;6.0345,1.8083,0;-2.8149,3.1323,0;-5.6407,10.7706,0;-3.1927,9.8938,0;-1.5158,2.3836,0;-5.1344,12.1874,0;-2.6843,11.3099,0;4.5351,1.807,0;-.4337,1.2545,0;2.8483,-.788,0;-1.5224,5.3888,0;-.4327,-.2506,0;6.0435,-.7921,0;-6.2601,6.827,0;-5.7709,7.4163,0;-5.0987,5.5965,0;-5.8536,5.7264,0;12.2931,.0382,0;12.2886,1.0382,0;12.7909,.5404,0;7.2932,.0159,0;7.2887,1.0159,0;9.2887,1.0248,0;9.2931,.0248,0;10.2931,.0293,0;10.2887,1.0293,0;-5.3291,9.069,0;-3.6886,4.6279,0;8.2931,.0203,0;8.2887,1.0203,0;

Duplicates DB15036_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15036_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15036_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15036_p7.sdf

Formula	C₃₃H₃₀F₂N₅O₄S
MW	630.69
InChIKey	WLAVZAAODLTUSW-CQEMDYKJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.1
logP	5.642
PSA	147.29
MR	169.201
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.06395
PM7_Total_Energy_ev	-7669.58932
PM7_Electronic_Energy_ev	-67615.87487
PM7_Dipole_Debye	45.70245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.191
PM7_LUMO_Energy_ev	-4.43
PM7_COSMO_Area_square_ang	635.89
PM7_COSMO_Volue_cubic_ang	720.84
PM7_Electron_Affinity_ev	4.43
PM7_Ionization_Energy_ev	10.191
PM7_Energy_Gap_ev	5.761
PM7_Global_Hardness_ev	2.8805
PM7_Global_Softness_ev	0.3471619510501649
PM7_Chemical_Potential_ev	-7.3105
PM7_Electronigativity_ev	7.3105
PM7_Back_Donation_Energy_ev	-0.720125
PM7_Electrophilicity_ev	9.276759286582191
OPENEYE_Name	[6-[7-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridyl]methyl-(2-methoxyethyl)ammonium
SMILES	c1cc(ncc1C[NH2+]CCOC)c2cc3c(s2)c(ccn3)Oc4ccc(cc4F)NC(=O)C5(CC5)C(=O)Nc6ccc(cc6)F
Canonical_SMILES	COCC[NH2+]Cc1ccc(nc1)c1sc2c(c1)nccc2Oc1ccc(cc1F)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F
InChI	1/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42)/p+1/fC33H30F2N5O4S/h36,39-40H/q+1
InChI_3D	1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42)/p+1
AuxInfo	1/1/N:30,1,6,7,3,4,2,8,5,9,27,28,12,32,33,11,10,31,13,14,20,16,17,21,23,15,18,19,24,22,25,26,29,43,44,38,34,35,36,37,39,40,42,41,45/E:(3,4)(5,6)(11,12)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;d1;;;;d9;;s1d13;s10;s3d4;s2d11;s5;s9;s6d7;s11d18;s15d19;s8;d10s23;;;;s27;s25s26s27s28;;s14;;s32;s12d15;s13d23;s16s25;s17s26;s31s32;d25;d26;s18s19;s30s33;s20;s21;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s27;s27;s28;s28;s30;s30;s30;s31;s31;s32;s32;s33;s33;s36;s37;s38;s38;/rC:5.7858,1.3745,0;-2.3827,3.3836,0;-5.1489,10.8607,0;-3.5155,10.2756,0;-1.5166,2.8836,0;-4.8099,11.807,0;-3.1765,11.222,0;4.7858,1.3744,0;0,1.0058,0;2.6938,-.3125,0;-1.5195,4.8888,0;;5.791,-.3606,0;6.2909,.5114,0;1.736,-.0012,0;-4.4999,10.0998,0;-2.3885,4.3836,0;-.6475,3.3888,0;.868,1.5138,0;-3.822,11.9925,0;-.6446,4.3939,0;1.736,1.0058,0;4.2858,.5024,0;3.2858,.5023,0;-4.1904,8.3956,0;-3.2611,5.8798,0;-5.7682,6.9163,0;-5.4217,5.9783,0;-4.7805,6.7481,0;12.2909,.5382,0;7.2909,.5159,0;9.2909,.5248,0;10.2909,.5293,0;.868,-.4978,0;4.7859,-.3696,0;-4.8371,9.1584,0;-3.2567,4.8798,0;8.2909,.5203,0;-3.2065,8.5743,0;-2.3973,6.3836,0;.868,2.5138,0;11.2909,.5337,0;-3.4848,12.9339,0;.22,4.8965,0;2.6938,1.3169,0;6.0345,1.8083,0;-2.8149,3.1323,0;-5.6407,10.7706,0;-3.1927,9.8938,0;-1.5158,2.3836,0;-5.1344,12.1874,0;-2.6843,11.3099,0;4.5351,1.807,0;-.4337,1.2545,0;2.8483,-.788,0;-1.5224,5.3888,0;-.4327,-.2506,0;6.0435,-.7921,0;-6.2601,6.827,0;-5.7709,7.4163,0;-5.0987,5.5965,0;-5.8536,5.7264,0;12.2931,.0382,0;12.2886,1.0382,0;12.7909,.5404,0;7.2932,.0159,0;7.2887,1.0159,0;9.2887,1.0248,0;9.2931,.0248,0;10.2931,.0293,0;10.2887,1.0293,0;-5.3291,9.069,0;-3.6886,4.6279,0;8.2931,.0203,0;8.2887,1.0203,0;
Duplicates	DB15036_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15036_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15036_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15036_p7.sdf