CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12966_p7 (10734)

Formula C₁₈H₂₀ClFN₇

MW 388.86

InChIKey FTFRZXFNZVCRSK-QZRYARSBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.7601

PSA 80.06

MR 108.64

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 211.34853

PM7_Total_Energy_ev -4508.80182

PM7_Electronic_Energy_ev -35368.25144

PM7_Dipole_Debye 29.13545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.788

PM7_LUMO_Energy_ev -4.176

PM7_COSMO_Area_square_ang 385.94

PM7_COSMO_Volue_cubic_ang 437.36

PM7_Electron_Affinity_ev 4.176

PM7_Ionization_Energy_ev 10.788

PM7_Energy_Gap_ev 6.612

PM7_Global_Hardness_ev 3.306

PM7_Global_Softness_ev 0.3024803387779794

PM7_Chemical_Potential_ev -7.482

PM7_Electronigativity_ev 7.482

PM7_Back_Donation_Energy_ev -0.8265

PM7_Electrophilicity_ev 8.466473684210527

OPENEYE_Name ~{N}4-(3-chloro-4-fluoro-phenyl)-~{N}6-(1-methylpiperidin-1-ium-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine

SMILES c1cc(c(cc1Nc2c3c(cnc(n3)NC4CC[NH+](CC4)C)ncn2)Cl)F

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)Nc1ncc2c(n1)c(ncn2)Nc1ccc(c(c1)Cl)F

InChI 1/C18H19ClFN7/c1-27-6-4-11(5-7-27)25-18-21-9-15-16(26-18)17(23-10-22-15)24-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H,21,25,26)(H,22,23,24)/p+1/fC18H20ClFN7/h24-25,27H/q+1

InChI_3D 1S/C18H19ClFN7/c1-27-6-4-11(5-7-27)25-18-21-9-15-16(26-18)17(23-10-22-15)24-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H,21,25,26)(H,22,23,24)/p+1

AuxInfo 1/1/N:18,1,2,13,14,15,16,3,4,5,17,8,10,9,6,7,11,12,27,26,19,20,21,24,25,22,23/E:(4,5)(6,7)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNNN+NNFClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s6;s1d3;s2;s3d9;s7;;;;s13;s14;s13s14;;s4d12;d5s6;s5d11;d7s12;s15s16s18;s8s11;s12s17;s9;s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s24;s25;s23;/rC:3.462,4.0147,0;4.3245,4.5208,0;4.3358,2.5157,0;.8679,-.4978,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;3.4632,3.0147,0;5.1971,4.0218,0;5.2072,3.0167,0;2.6012,1.5124,0;0,1.0057,0;-3.0181,-.1466,0;-2.7234,1.5632,0;-4.0087,.0241,0;-3.714,1.7339,0;-2.3805,.6238,0;-5.8721,.0815,0;;2.6038,-.4989,0;3.4735,1.0079,0;.8679,1.5135,0;-4.3617,.9653,0;2.5985,2.5124,0;-.8675,1.5032,0;6.0596,4.5279,0;6.0753,2.5203,0;3.028,4.263,0;4.3217,5.0208,0;4.3364,2.0157,0;.8677,-.9978,0;3.9078,-.2479,0;-2.5836,-.3941,0;-3.1868,-.6173,0;-2.7249,2.0632,0;-2.2312,1.651,0;-4.0058,-.4758,0;-4.5004,-.0665,0;-4.147,1.984,0;-3.5439,2.2041,0;-2.0572,.2423,0;-6.1246,.513,0;-5.6196,-.3501,0;-6.3036,-.1711,0;2.1648,2.7612,0;-.8689,2.0032,0;-4.6838,1.3477,0;

Duplicates DB12966_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12966_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12966_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12966_p7.sdf

Formula	C₁₈H₂₀ClFN₇
MW	388.86
InChIKey	FTFRZXFNZVCRSK-QZRYARSBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.7601
PSA	80.06
MR	108.64
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	211.34853
PM7_Total_Energy_ev	-4508.80182
PM7_Electronic_Energy_ev	-35368.25144
PM7_Dipole_Debye	29.13545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.788
PM7_LUMO_Energy_ev	-4.176
PM7_COSMO_Area_square_ang	385.94
PM7_COSMO_Volue_cubic_ang	437.36
PM7_Electron_Affinity_ev	4.176
PM7_Ionization_Energy_ev	10.788
PM7_Energy_Gap_ev	6.612
PM7_Global_Hardness_ev	3.306
PM7_Global_Softness_ev	0.3024803387779794
PM7_Chemical_Potential_ev	-7.482
PM7_Electronigativity_ev	7.482
PM7_Back_Donation_Energy_ev	-0.8265
PM7_Electrophilicity_ev	8.466473684210527
OPENEYE_Name	~{N}4-(3-chloro-4-fluoro-phenyl)-~{N}6-(1-methylpiperidin-1-ium-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILES	c1cc(c(cc1Nc2c3c(cnc(n3)NC4CC[NH+](CC4)C)ncn2)Cl)F
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)Nc1ncc2c(n1)c(ncn2)Nc1ccc(c(c1)Cl)F
InChI	1/C18H19ClFN7/c1-27-6-4-11(5-7-27)25-18-21-9-15-16(26-18)17(23-10-22-15)24-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H,21,25,26)(H,22,23,24)/p+1/fC18H20ClFN7/h24-25,27H/q+1
InChI_3D	1S/C18H19ClFN7/c1-27-6-4-11(5-7-27)25-18-21-9-15-16(26-18)17(23-10-22-15)24-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H,21,25,26)(H,22,23,24)/p+1
AuxInfo	1/1/N:18,1,2,13,14,15,16,3,4,5,17,8,10,9,6,7,11,12,27,26,19,20,21,24,25,22,23/E:(4,5)(6,7)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNNN+NNFClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s6;s1d3;s2;s3d9;s7;;;;s13;s14;s13s14;;s4d12;d5s6;s5d11;d7s12;s15s16s18;s8s11;s12s17;s9;s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s24;s25;s23;/rC:3.462,4.0147,0;4.3245,4.5208,0;4.3358,2.5157,0;.8679,-.4978,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;3.4632,3.0147,0;5.1971,4.0218,0;5.2072,3.0167,0;2.6012,1.5124,0;0,1.0057,0;-3.0181,-.1466,0;-2.7234,1.5632,0;-4.0087,.0241,0;-3.714,1.7339,0;-2.3805,.6238,0;-5.8721,.0815,0;;2.6038,-.4989,0;3.4735,1.0079,0;.8679,1.5135,0;-4.3617,.9653,0;2.5985,2.5124,0;-.8675,1.5032,0;6.0596,4.5279,0;6.0753,2.5203,0;3.028,4.263,0;4.3217,5.0208,0;4.3364,2.0157,0;.8677,-.9978,0;3.9078,-.2479,0;-2.5836,-.3941,0;-3.1868,-.6173,0;-2.7249,2.0632,0;-2.2312,1.651,0;-4.0058,-.4758,0;-4.5004,-.0665,0;-4.147,1.984,0;-3.5439,2.2041,0;-2.0572,.2423,0;-6.1246,.513,0;-5.6196,-.3501,0;-6.3036,-.1711,0;2.1648,2.7612,0;-.8689,2.0032,0;-4.6838,1.3477,0;
Duplicates	DB12966_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12966_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12966_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12966_p7.sdf