CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12140 (9881)

Formula C₂₃H₁₉F₃N₄O₃

MW 456.43

InChIKey ORVNHOYNEHYKJG-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 3.0115

PSA 100.27

MR 116.654

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.92047

PM7_Total_Energy_ev -6108.08079

PM7_Electronic_Energy_ev -50650.31019

PM7_Dipole_Debye 4.98505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 417.87

PM7_COSMO_Volue_cubic_ang 505.69

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 8.21

PM7_Global_Hardness_ev 4.105

PM7_Global_Softness_ev 0.243605359317905

PM7_Chemical_Potential_ev -5.028

PM7_Electronigativity_ev 5.028

PM7_Back_Donation_Energy_ev -1.02625

PM7_Electrophilicity_ev 3.079267235079172

OPENEYE_Name 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methyl-phenyl)-2-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]pyrido[2,3-d]pyrimidin-7-one

SMILES c1cc(c(c(c1)F)n2c3c(c(nc(n3)NC(CO)CO)c4ccc(cc4C)F)ccc2=O)F

Canonical_SMILES OCC(Nc1nc(c2ccc(cc2C)F)c2c(n1)n(c(=O)cc2)c1c(F)cccc1F)CO

InChI 1/C23H19F3N4O3/c1-12-9-13(24)5-6-15(12)20-16-7-8-19(33)30(21-17(25)3-2-4-18(21)26)22(16)29-23(28-20)27-14(10-31)11-32/h2-9,14,31-32H,10-11H2,1H3,(H,27,28,29)/f/h27H

InChI_3D 1S/C23H19F3N4O3/c1-12-9-13(24)5-6-15(12)20-16-7-8-19(33)30(21-17(25)3-2-4-18(21)26)22(16)29-23(28-20)27-14(10-31)11-32/h2-9,14,31-32H,10-11H2,1H3,(H,27,28,29)

AuxInfo 1/1/N:20,1,3,4,5,2,17,18,6,21,22,9,11,23,7,8,12,13,19,14,10,15,16,31,32,33,27,24,25,26,29,30,28/E:(3,4)(10,11)(17,18)(25,26)(31,32)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;;s6d7;;s5d6;s3d10;d4s10;s7d8;s8;;s8;d17;s18;s9;;;s21s22;s14d16;d15s16;s10s15s19;s16s23;d19;s21;s22;s11;s12;s13;s1;s2;s3;s4;s5;s6;s17;s18;s20;s20;s20;s21;s21;s22;s22;s23;s27;s29;s30;/rC:-.8624,-3.5062,0;-1.7394,3.7588,0;.0008,-3.0013,0;-1.7344,-3.0061,0;-1.7394,4.764,0;-3.4744,4.764,0;-2.6069,3.2613,0;-1.739,1.0035,0;-3.4744,3.7588,0;-.8711,-1.5011,0;-2.6069,5.2717,0;.0008,-2.0012,0;-1.7431,-2.001,0;-2.6069,1.5113,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-4.3397,3.2575,0;-6.3546,-1.2473,0;-5.3571,.4862,0;-5.8558,-.3806,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.9891,-.8794,0;.866,-.5001,0;-6.8534,-2.1141,0;-6.2238,.9849,0;-2.6069,6.2717,0;.8662,-1.5,0;-2.6106,-1.5035,0;-.8603,-4.0062,0;-1.3067,3.5082,0;.4345,-3.25,0;-2.1659,-3.2586,0;-1.3057,5.0127,0;-3.9081,5.0127,0;-.8749,2.0102,0;.4316,1.2558,0;-4.5903,3.6902,0;-4.0891,2.8249,0;-4.7723,3.0069,0;-6.788,-.9979,0;-5.9212,-1.4967,0;-5.1077,.9195,0;-4.9237,.2368,0;-6.2892,-.1312,0;-4.9884,-1.3794,0;-7.3534,-2.1148,0;-6.2245,1.4849,0;

Duplicates DB12140

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12140.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12140.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12140.sdf

Formula	C₂₃H₁₉F₃N₄O₃
MW	456.43
InChIKey	ORVNHOYNEHYKJG-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	3.0115
PSA	100.27
MR	116.654
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.92047
PM7_Total_Energy_ev	-6108.08079
PM7_Electronic_Energy_ev	-50650.31019
PM7_Dipole_Debye	4.98505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	417.87
PM7_COSMO_Volue_cubic_ang	505.69
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	8.21
PM7_Global_Hardness_ev	4.105
PM7_Global_Softness_ev	0.243605359317905
PM7_Chemical_Potential_ev	-5.028
PM7_Electronigativity_ev	5.028
PM7_Back_Donation_Energy_ev	-1.02625
PM7_Electrophilicity_ev	3.079267235079172
OPENEYE_Name	8-(2,6-difluorophenyl)-4-(4-fluoro-2-methyl-phenyl)-2-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(c(c(c1)F)n2c3c(c(nc(n3)NC(CO)CO)c4ccc(cc4C)F)ccc2=O)F
Canonical_SMILES	OCC(Nc1nc(c2ccc(cc2C)F)c2c(n1)n(c(=O)cc2)c1c(F)cccc1F)CO
InChI	1/C23H19F3N4O3/c1-12-9-13(24)5-6-15(12)20-16-7-8-19(33)30(21-17(25)3-2-4-18(21)26)22(16)29-23(28-20)27-14(10-31)11-32/h2-9,14,31-32H,10-11H2,1H3,(H,27,28,29)/f/h27H
InChI_3D	1S/C23H19F3N4O3/c1-12-9-13(24)5-6-15(12)20-16-7-8-19(33)30(21-17(25)3-2-4-18(21)26)22(16)29-23(28-20)27-14(10-31)11-32/h2-9,14,31-32H,10-11H2,1H3,(H,27,28,29)
AuxInfo	1/1/N:20,1,3,4,5,2,17,18,6,21,22,9,11,23,7,8,12,13,19,14,10,15,16,31,32,33,27,24,25,26,29,30,28/E:(3,4)(10,11)(17,18)(25,26)(31,32)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;;s6d7;;s5d6;s3d10;d4s10;s7d8;s8;;s8;d17;s18;s9;;;s21s22;s14d16;d15s16;s10s15s19;s16s23;d19;s21;s22;s11;s12;s13;s1;s2;s3;s4;s5;s6;s17;s18;s20;s20;s20;s21;s21;s22;s22;s23;s27;s29;s30;/rC:-.8624,-3.5062,0;-1.7394,3.7588,0;.0008,-3.0013,0;-1.7344,-3.0061,0;-1.7394,4.764,0;-3.4744,4.764,0;-2.6069,3.2613,0;-1.739,1.0035,0;-3.4744,3.7588,0;-.8711,-1.5011,0;-2.6069,5.2717,0;.0008,-2.0012,0;-1.7431,-2.001,0;-2.6069,1.5113,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-4.3397,3.2575,0;-6.3546,-1.2473,0;-5.3571,.4862,0;-5.8558,-.3806,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.9891,-.8794,0;.866,-.5001,0;-6.8534,-2.1141,0;-6.2238,.9849,0;-2.6069,6.2717,0;.8662,-1.5,0;-2.6106,-1.5035,0;-.8603,-4.0062,0;-1.3067,3.5082,0;.4345,-3.25,0;-2.1659,-3.2586,0;-1.3057,5.0127,0;-3.9081,5.0127,0;-.8749,2.0102,0;.4316,1.2558,0;-4.5903,3.6902,0;-4.0891,2.8249,0;-4.7723,3.0069,0;-6.788,-.9979,0;-5.9212,-1.4967,0;-5.1077,.9195,0;-4.9237,.2368,0;-6.2892,-.1312,0;-4.9884,-1.3794,0;-7.3534,-2.1148,0;-6.2245,1.4849,0;
Duplicates	DB12140
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12140.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12140.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12140.sdf