CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14768 (12013)

Formula C₁₉H₂₂ClN₇O₃

MW 431.88

InChIKey ODMXWZROLKITMS-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 2.1375

PSA 110.19

MR 115.945

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.00252

PM7_Total_Energy_ev -5083.77962

PM7_Electronic_Energy_ev -42749.77318

PM7_Dipole_Debye 4.6282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.164

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 423.78

PM7_COSMO_Volue_cubic_ang 493.73

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 8.164

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -4.3525

PM7_Electronigativity_ev 4.3525

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 2.485144464121737

OPENEYE_Name 1-[(3~{R},4~{R})-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxy-pyrrolidin-1-yl]prop-2-en-1-one

SMILES c1c(cn(n1)C)Nc2nc3c(c(c[nH]3)Cl)c(n2)OCC4CN(CC4OC)C(=O)C=C

Canonical_SMILES CO[C@H]1CN(C[C@@H]1COc1nc(Nc2cnn(c2)C)nc2c1c(Cl)c[nH]2)C(=O)C=C

InChI 1/C19H22ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h4-6,8,11,14H,1,7,9-10H2,2-3H3,(H2,21,23,24,25)/f/h21,23H

InChI_3D 1S/C19H22ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h4-6,8,11,14H,1,7,9-10H2,2-3H3,(H2,21,23,24,25)/t11-,14+/m1/s1

AuxInfo 1/1/N:10,17,18,11,1,3,13,2,14,19,15,5,6,16,12,4,7,8,9,30,23,20,26,21,22,24,25,27,29,28/F:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d2;d3s4;d4;s4;;;d10;s11;;;s13;s14s15;;;s15;d1;s7d9;d8s9;s3s7;s2s17s20;s12s13s14;s5s9;d12;s8s19;s16s18;s6;s1;s2;s3;s10;s10;s11;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;s26;/rC:-5.3393,-1.726,0;-4.5332,-.3235,0;.592,-.8146,0;-.9578,-.311,0;-4.4258,-1.3192,0;;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-7.6956,4.6457,0;-6.8851,4.0598,0;-5.9726,4.4688,0;-5.1578,2.8826,0;-4.2069,4.1938,0;-4.2074,2.5719,0;-3.6194,3.3826,0;-5.9209,.7975,0;-1.5744,5.2213,0;-2.6918,1.6969,0;-6.0133,-.9867,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-5.513,-.1156,0;-5.1621,3.8829,0;-3.5591,-1.818,0;-5.8704,5.4635,0;-1.8258,1.1969,0;-2.318,4.5527,0;.309,.951,0;-5.4417,-2.2154,0;-4.1622,.0116,0;1.092,-.8146,0;-7.6445,5.1431,0;-8.1518,4.4412,0;-6.9362,3.5625,0;-5.2616,2.3935,0;-5.6552,2.9337,0;-4.4102,4.6506,0;-3.7736,4.4435,0;-4.4111,2.1153,0;-3.2478,3.0481,0;-6.3774,.5935,0;-5.4644,1.0014,0;-6.1249,1.254,0;-1.9087,5.5931,0;-1.2401,4.8494,0;-1.2026,5.5555,0;-2.4418,2.1299,0;-2.9418,1.2639,0;.1545,-2.1049,0;-3.5584,-2.318,0;

Duplicates DB14768

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14768.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14768.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14768.sdf

Formula	C₁₉H₂₂ClN₇O₃
MW	431.88
InChIKey	ODMXWZROLKITMS-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	2.1375
PSA	110.19
MR	115.945
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.00252
PM7_Total_Energy_ev	-5083.77962
PM7_Electronic_Energy_ev	-42749.77318
PM7_Dipole_Debye	4.6282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.164
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	423.78
PM7_COSMO_Volue_cubic_ang	493.73
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	8.164
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-4.3525
PM7_Electronigativity_ev	4.3525
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	2.485144464121737
OPENEYE_Name	1-[(3~{R},4~{R})-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxy-pyrrolidin-1-yl]prop-2-en-1-one
SMILES	c1c(cn(n1)C)Nc2nc3c(c(c[nH]3)Cl)c(n2)OCC4CN(CC4OC)C(=O)C=C
Canonical_SMILES	CO[C@H]1CN(C[C@@H]1COc1nc(Nc2cnn(c2)C)nc2c1c(Cl)c[nH]2)C(=O)C=C
InChI	1/C19H22ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h4-6,8,11,14H,1,7,9-10H2,2-3H3,(H2,21,23,24,25)/f/h21,23H
InChI_3D	1S/C19H22ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h4-6,8,11,14H,1,7,9-10H2,2-3H3,(H2,21,23,24,25)/t11-,14+/m1/s1
AuxInfo	1/1/N:10,17,18,11,1,3,13,2,14,19,15,5,6,16,12,4,7,8,9,30,23,20,26,21,22,24,25,27,29,28/F:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d2;d3s4;d4;s4;;;d10;s11;;;s13;s14s15;;;s15;d1;s7d9;d8s9;s3s7;s2s17s20;s12s13s14;s5s9;d12;s8s19;s16s18;s6;s1;s2;s3;s10;s10;s11;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;s26;/rC:-5.3393,-1.726,0;-4.5332,-.3235,0;.592,-.8146,0;-.9578,-.311,0;-4.4258,-1.3192,0;;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-7.6956,4.6457,0;-6.8851,4.0598,0;-5.9726,4.4688,0;-5.1578,2.8826,0;-4.2069,4.1938,0;-4.2074,2.5719,0;-3.6194,3.3826,0;-5.9209,.7975,0;-1.5744,5.2213,0;-2.6918,1.6969,0;-6.0133,-.9867,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-5.513,-.1156,0;-5.1621,3.8829,0;-3.5591,-1.818,0;-5.8704,5.4635,0;-1.8258,1.1969,0;-2.318,4.5527,0;.309,.951,0;-5.4417,-2.2154,0;-4.1622,.0116,0;1.092,-.8146,0;-7.6445,5.1431,0;-8.1518,4.4412,0;-6.9362,3.5625,0;-5.2616,2.3935,0;-5.6552,2.9337,0;-4.4102,4.6506,0;-3.7736,4.4435,0;-4.4111,2.1153,0;-3.2478,3.0481,0;-6.3774,.5935,0;-5.4644,1.0014,0;-6.1249,1.254,0;-1.9087,5.5931,0;-1.2401,4.8494,0;-1.2026,5.5555,0;-2.4418,2.1299,0;-2.9418,1.2639,0;.1545,-2.1049,0;-3.5584,-2.318,0;
Duplicates	DB14768
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14768.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14768.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14768.sdf