CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12966_p0 (10733)

Formula C₁₈H₁₉ClFN₇

MW 387.85

InChIKey FTFRZXFNZVCRSK-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.5459

PSA 78.86

MR 107.677

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.15703

PM7_Total_Energy_ev -4501.92657

PM7_Electronic_Energy_ev -34950.69938

PM7_Dipole_Debye 5.86558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev -1.858

PM7_COSMO_Area_square_ang 383.9

PM7_COSMO_Volue_cubic_ang 435.13

PM7_Electron_Affinity_ev 1.858

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 6.856

PM7_Global_Hardness_ev 3.428

PM7_Global_Softness_ev 0.29171528588098017

PM7_Chemical_Potential_ev -5.286

PM7_Electronigativity_ev 5.286

PM7_Back_Donation_Energy_ev -0.857

PM7_Electrophilicity_ev 4.075524504084014

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

SMILES c1cc(c(cc1Nc2c3c(cnc(n3)NC4CCN(CC4)C)ncn2)Cl)F

Canonical_SMILES CN1CCC(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)/f/h24-25H

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)

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:46nCCCCCCCCCCCCCCCCCCNNNNNNNFClHHHHHHHHHHHHHHHHHHH/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;/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;-5.3471,1.1351,0;;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;-5.4321,.6424,0;-5.2622,1.6278,0;-5.8399,1.22,0;2.1648,2.7612,0;-.8689,2.0032,0;

Duplicates DB12966_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12966_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12966_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12966_p0.sdf

Formula	C₁₈H₁₉ClFN₇
MW	387.85
InChIKey	FTFRZXFNZVCRSK-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.5459
PSA	78.86
MR	107.677
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.15703
PM7_Total_Energy_ev	-4501.92657
PM7_Electronic_Energy_ev	-34950.69938
PM7_Dipole_Debye	5.86558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	-1.858
PM7_COSMO_Area_square_ang	383.9
PM7_COSMO_Volue_cubic_ang	435.13
PM7_Electron_Affinity_ev	1.858
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	6.856
PM7_Global_Hardness_ev	3.428
PM7_Global_Softness_ev	0.29171528588098017
PM7_Chemical_Potential_ev	-5.286
PM7_Electronigativity_ev	5.286
PM7_Back_Donation_Energy_ev	-0.857
PM7_Electrophilicity_ev	4.075524504084014
OPENEYE_Name	~{N}4-(3-chloro-4-fluoro-phenyl)-~{N}6-(1-methyl-4-piperidyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILES	c1cc(c(cc1Nc2c3c(cnc(n3)NC4CCN(CC4)C)ncn2)Cl)F
Canonical_SMILES	CN1CCC(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)/f/h24-25H
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)
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:46nCCCCCCCCCCCCCCCCCCNNNNNNNFClHHHHHHHHHHHHHHHHHHH/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;/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;-5.3471,1.1351,0;;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;-5.4321,.6424,0;-5.2622,1.6278,0;-5.8399,1.22,0;2.1648,2.7612,0;-.8689,2.0032,0;
Duplicates	DB12966_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12966_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12966_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12966_p0.sdf