CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06237 (5745)

Formula C₂₃H₂₆ClN₇O₃

MW 483.96

InChIKey WEAJZXNPAWBCOA-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.9607

PSA 125.39

MR 131.011

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.47214

PM7_Total_Energy_ev -5631.24941

PM7_Electronic_Energy_ev -52650.31967

PM7_Dipole_Debye 7.19475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -0.652

PM7_COSMO_Area_square_ang 439.15

PM7_COSMO_Volue_cubic_ang 559.48

PM7_Electron_Affinity_ev 0.652

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 8.326

PM7_Global_Hardness_ev 4.163

PM7_Global_Softness_ev 0.24021138601969733

PM7_Chemical_Potential_ev -4.815

PM7_Electronigativity_ev 4.815

PM7_Back_Donation_Energy_ev -1.04075

PM7_Electrophilicity_ev 2.7845574105212587

OPENEYE_Name 4-[(3-chloro-4-methoxy-phenyl)methylamino]-2-[(2~{S})-2-(hydroxymethyl)pyrrolidin-1-yl]-~{N}-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

SMILES c1cc(c(cc1CNc2c(cnc(n2)N3CCCC3CO)C(=O)NCc4ncccn4)Cl)OC

Canonical_SMILES OC[C@@H]1CCCN1c1ncc(c(n1)NCc1ccc(c(c1)Cl)OC)C(=O)NCc1ncccn1

InChI 1/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/f/h27-28H

InChI_3D 1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1

AuxInfo 1/1/N:20,16,3,17,1,2,5,6,18,4,21,7,22,23,9,19,8,11,10,13,12,15,14,34,24,25,29,30,26,27,28,32,31,33/E:(7,8)(25,26)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;;d7;s1d4;s2;s4d10;s8;;;s8;;s16;s16;s17;;s9;s13;s19;s5d13;d6s13;s7d14;d12s14;s14s18s19;s12s21;s15s22;d15;s23;s10s20;s11;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s29;s30;s32;/rC:4.3482,7.4988,0;4.354,8.4988,0;;2.6131,7.504,0;0,1.0051,0;.8674,-.4976,0;5.2098,2.9937,0;4.3401,3.4976,0;3.4821,6.9989,0;3.485,9.004,0;2.6101,8.5092,0;4.3444,4.4976,0;1.7348,1.0051,0;6.0794,4.4948,0;3.4726,3.0001,0;8.6758,6.58,0;9.1791,5.7142,0;7.6989,6.3667,0;8.5129,4.9663,0;4.3599,10.4989,0;3.4806,5.9989,0;2.6023,1.5026,0;7.6439,3.4473,0;.8674,1.5126,0;1.7348,0,0;6.0837,3.4898,0;5.2098,4.9987,0;7.5938,5.3719,0;3.4791,4.9989,0;3.4697,2.0001,0;2.608,3.5026,0;7.1473,2.5793,0;3.4909,10.004,0;1.7456,9.0117,0;4.7805,7.2476,0;4.7882,8.7469,0;-.4327,-.2506,0;2.1801,7.254,0;-.4337,1.2538,0;.8674,-.9976,0;5.2076,2.4937,0;9.1318,6.7851,0;8.5191,7.0549,0;9.5153,5.3441,0;9.5825,6.0096,0;7.6449,6.8638,0;7.1989,6.366,0;8.9187,4.6743,0;4.6073,10.0644,0;4.1124,10.9334,0;4.7944,10.7463,0;2.9806,5.9996,0;3.9806,5.9981,0;2.851,1.0689,0;2.3535,1.9363,0;8.0779,3.199,0;7.2099,3.6956,0;3.0457,4.7495,0;3.902,1.7488,0;7.399,2.1473,0;

Duplicates DB06237

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06237.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06237.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06237.sdf

Formula	C₂₃H₂₆ClN₇O₃
MW	483.96
InChIKey	WEAJZXNPAWBCOA-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.9607
PSA	125.39
MR	131.011
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.47214
PM7_Total_Energy_ev	-5631.24941
PM7_Electronic_Energy_ev	-52650.31967
PM7_Dipole_Debye	7.19475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-0.652
PM7_COSMO_Area_square_ang	439.15
PM7_COSMO_Volue_cubic_ang	559.48
PM7_Electron_Affinity_ev	0.652
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	8.326
PM7_Global_Hardness_ev	4.163
PM7_Global_Softness_ev	0.24021138601969733
PM7_Chemical_Potential_ev	-4.815
PM7_Electronigativity_ev	4.815
PM7_Back_Donation_Energy_ev	-1.04075
PM7_Electrophilicity_ev	2.7845574105212587
OPENEYE_Name	4-[(3-chloro-4-methoxy-phenyl)methylamino]-2-[(2~{S})-2-(hydroxymethyl)pyrrolidin-1-yl]-~{N}-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILES	c1cc(c(cc1CNc2c(cnc(n2)N3CCCC3CO)C(=O)NCc4ncccn4)Cl)OC
Canonical_SMILES	OC[C@@H]1CCCN1c1ncc(c(n1)NCc1ccc(c(c1)Cl)OC)C(=O)NCc1ncccn1
InChI	1/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/f/h27-28H
InChI_3D	1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1
AuxInfo	1/1/N:20,16,3,17,1,2,5,6,18,4,21,7,22,23,9,19,8,11,10,13,12,15,14,34,24,25,29,30,26,27,28,32,31,33/E:(7,8)(25,26)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;;d7;s1d4;s2;s4d10;s8;;;s8;;s16;s16;s17;;s9;s13;s19;s5d13;d6s13;s7d14;d12s14;s14s18s19;s12s21;s15s22;d15;s23;s10s20;s11;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s29;s30;s32;/rC:4.3482,7.4988,0;4.354,8.4988,0;;2.6131,7.504,0;0,1.0051,0;.8674,-.4976,0;5.2098,2.9937,0;4.3401,3.4976,0;3.4821,6.9989,0;3.485,9.004,0;2.6101,8.5092,0;4.3444,4.4976,0;1.7348,1.0051,0;6.0794,4.4948,0;3.4726,3.0001,0;8.6758,6.58,0;9.1791,5.7142,0;7.6989,6.3667,0;8.5129,4.9663,0;4.3599,10.4989,0;3.4806,5.9989,0;2.6023,1.5026,0;7.6439,3.4473,0;.8674,1.5126,0;1.7348,0,0;6.0837,3.4898,0;5.2098,4.9987,0;7.5938,5.3719,0;3.4791,4.9989,0;3.4697,2.0001,0;2.608,3.5026,0;7.1473,2.5793,0;3.4909,10.004,0;1.7456,9.0117,0;4.7805,7.2476,0;4.7882,8.7469,0;-.4327,-.2506,0;2.1801,7.254,0;-.4337,1.2538,0;.8674,-.9976,0;5.2076,2.4937,0;9.1318,6.7851,0;8.5191,7.0549,0;9.5153,5.3441,0;9.5825,6.0096,0;7.6449,6.8638,0;7.1989,6.366,0;8.9187,4.6743,0;4.6073,10.0644,0;4.1124,10.9334,0;4.7944,10.7463,0;2.9806,5.9996,0;3.9806,5.9981,0;2.851,1.0689,0;2.3535,1.9363,0;8.0779,3.199,0;7.2099,3.6956,0;3.0457,4.7495,0;3.902,1.7488,0;7.399,2.1473,0;
Duplicates	DB06237
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06237.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06237.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06237.sdf