CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100543_s0 (561)

Formula C₂₇H₂₅Cl₂N₉O₆

MW 642.46

InChIKey RZKWOZSGBBQADD-SGXJWNHHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 15

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 1.31

logP 4.6117

PSA 248.43

MR 161.222

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.02378

PM7_Total_Energy_ev -7635.25084

PM7_Electronic_Energy_ev -77395.33194

PM7_Dipole_Debye 2.021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev -1.638

PM7_COSMO_Area_square_ang 517.43

PM7_COSMO_Volue_cubic_ang 694.81

PM7_Electron_Affinity_ev 1.638

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 6.97

PM7_Global_Hardness_ev 3.485

PM7_Global_Softness_ev 0.28694404591104733

PM7_Chemical_Potential_ev -5.123

PM7_Electronigativity_ev 5.123

PM7_Back_Donation_Energy_ev -0.87125

PM7_Electrophilicity_ev 3.76544175035868

OPENEYE_Name 6-[[(4~{R})-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-2,3-dichloro-benzoic acid

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CCCNC(=O)c2ccc(c(c2C(=O)O)Cl)Cl)NCc3cnc4c(n3)c(nc(n4)N)N

Canonical_SMILES OC(=O)[C@H](NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(N)nc(n2)N)CCCNC(=O)c1ccc(c(c1C(=O)O)Cl)Cl

InChI 1/C27H25Cl2N9O6/c28-16-8-7-15(18(19(16)29)26(43)44)24(40)32-9-1-2-17(25(41)42)36-23(39)12-3-5-13(6-4-12)33-10-14-11-34-22-20(35-14)21(30)37-27(31)38-22/h3-8,11,17,33H,1-2,9-10H2,(H,32,40)(H,36,39)(H,41,42)(H,43,44)(H4,30,31,34,37,38)/f/h32,36,41,43H,30-31H2

InChI_3D 1S/C27H25Cl2N9O6/c28-16-8-7-15(18(19(16)29)26(43)44)24(40)32-9-1-2-17(25(41)42)36-23(39)12-3-5-13(6-4-12)33-10-14-11-34-22-20(35-14)21(30)37-27(31)38-22/h3-8,11,17,33H,1-2,9-10H2,(H,32,40)(H,36,39)(H,41,42)(H,43,44)(H4,30,31,34,37,38)/t17-/m1/s1

AuxInfo 1/1/N:24,25,1,2,4,5,3,6,26,23,7,8,12,15,9,13,27,10,14,11,17,16,19,20,22,21,18,43,44,32,33,35,34,28,29,36,31,30,37,38,40,42,39,41/E:(3,4)(5,6)(41,42)(43,44)/F:24,25,1,2,4,5,3,6,26,23,7,8,12,15,9,13,27,10,14,11,17,16,19,20,22,21,18,43,44,32,33,35,34,28,29,36,31,30,37,38,42,40,41,39/E:(3,4)(5,6)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;d9;;s4d5;s6;s10d13;d7;s11;s11;;s8;s9;s10;;s15;;s24;s24;s22s25;s7d16;d11s15;s16d18;d17s18;s17;s18;s12s23;s20s26;s19s27;d19;d20;d21;d22;s21;s22;s13;s14;s1;s2;s3;s4;s5;s6;s7;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s32;s33;s33;s34;s35;s36;s41;s42;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-10.7743,4.3572,0;-2.6047,.5014,0;-3.4701,-1.0024,0;-11.6432,4.8522,0;0,1.0057,0;-4.3398,.499,0;-9.9082,4.8572,0;-9.9111,5.8623,0;1.7371,0,0;-2.5974,-.5037,0;-11.6461,5.8574,0;-10.7801,6.3676,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.2066,.9978,0;-9.0415,4.3584,0;-9.045,6.3623,0;-7.4374,.1286,0;-.8653,-.5012,0;-7.3066,2.3608,0;-6.4399,1.8621,0;-8.1733,2.8596,0;-6.9386,.9953,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-9.0401,3.3584,0;-6.0719,.4966,0;-5.208,1.9978,0;-8.1762,4.8596,0;-8.1791,5.8622,0;-6.9362,-.7367,0;-9.045,7.3623,0;-8.4374,.1272,0;-12.515,6.3523,0;-10.7829,7.3676,0;-3.4774,1.5028,0;-4.7743,-.751,0;-10.7729,3.8572,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-12.0751,4.6003,0;-.4337,1.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.0572,2.7942,0;-7.556,1.9275,0;-6.1905,2.2954,0;-6.0065,1.6127,0;-7.9239,3.293,0;-8.4227,2.4262,0;-7.372,1.2447,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.7299,-1.5025,0;-9.4727,3.1078,0;-6.0712,-.0034,0;-8.6119,7.6122,0;-8.6868,-.3062,0;

Duplicates CHEMBL100543_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100543_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100543_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100543_s0.sdf

Formula	C₂₇H₂₅Cl₂N₉O₆
MW	642.46
InChIKey	RZKWOZSGBBQADD-SGXJWNHHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	15
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	1.31
logP	4.6117
PSA	248.43
MR	161.222
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.02378
PM7_Total_Energy_ev	-7635.25084
PM7_Electronic_Energy_ev	-77395.33194
PM7_Dipole_Debye	2.021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	-1.638
PM7_COSMO_Area_square_ang	517.43
PM7_COSMO_Volue_cubic_ang	694.81
PM7_Electron_Affinity_ev	1.638
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	6.97
PM7_Global_Hardness_ev	3.485
PM7_Global_Softness_ev	0.28694404591104733
PM7_Chemical_Potential_ev	-5.123
PM7_Electronigativity_ev	5.123
PM7_Back_Donation_Energy_ev	-0.87125
PM7_Electrophilicity_ev	3.76544175035868
OPENEYE_Name	6-[[(4~{R})-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-2,3-dichloro-benzoic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCCNC(=O)c2ccc(c(c2C(=O)O)Cl)Cl)NCc3cnc4c(n3)c(nc(n4)N)N
Canonical_SMILES	OC(=O)[C@H](NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(N)nc(n2)N)CCCNC(=O)c1ccc(c(c1C(=O)O)Cl)Cl
InChI	1/C27H25Cl2N9O6/c28-16-8-7-15(18(19(16)29)26(43)44)24(40)32-9-1-2-17(25(41)42)36-23(39)12-3-5-13(6-4-12)33-10-14-11-34-22-20(35-14)21(30)37-27(31)38-22/h3-8,11,17,33H,1-2,9-10H2,(H,32,40)(H,36,39)(H,41,42)(H,43,44)(H4,30,31,34,37,38)/f/h32,36,41,43H,30-31H2
InChI_3D	1S/C27H25Cl2N9O6/c28-16-8-7-15(18(19(16)29)26(43)44)24(40)32-9-1-2-17(25(41)42)36-23(39)12-3-5-13(6-4-12)33-10-14-11-34-22-20(35-14)21(30)37-27(31)38-22/h3-8,11,17,33H,1-2,9-10H2,(H,32,40)(H,36,39)(H,41,42)(H,43,44)(H4,30,31,34,37,38)/t17-/m1/s1
AuxInfo	1/1/N:24,25,1,2,4,5,3,6,26,23,7,8,12,15,9,13,27,10,14,11,17,16,19,20,22,21,18,43,44,32,33,35,34,28,29,36,31,30,37,38,40,42,39,41/E:(3,4)(5,6)(41,42)(43,44)/F:24,25,1,2,4,5,3,6,26,23,7,8,12,15,9,13,27,10,14,11,17,16,19,20,22,21,18,43,44,32,33,35,34,28,29,36,31,30,37,38,42,40,41,39/E:(3,4)(5,6)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;d9;;s4d5;s6;s10d13;d7;s11;s11;;s8;s9;s10;;s15;;s24;s24;s22s25;s7d16;d11s15;s16d18;d17s18;s17;s18;s12s23;s20s26;s19s27;d19;d20;d21;d22;s21;s22;s13;s14;s1;s2;s3;s4;s5;s6;s7;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s32;s33;s33;s34;s35;s36;s41;s42;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-10.7743,4.3572,0;-2.6047,.5014,0;-3.4701,-1.0024,0;-11.6432,4.8522,0;0,1.0057,0;-4.3398,.499,0;-9.9082,4.8572,0;-9.9111,5.8623,0;1.7371,0,0;-2.5974,-.5037,0;-11.6461,5.8574,0;-10.7801,6.3676,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.2066,.9978,0;-9.0415,4.3584,0;-9.045,6.3623,0;-7.4374,.1286,0;-.8653,-.5012,0;-7.3066,2.3608,0;-6.4399,1.8621,0;-8.1733,2.8596,0;-6.9386,.9953,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-9.0401,3.3584,0;-6.0719,.4966,0;-5.208,1.9978,0;-8.1762,4.8596,0;-8.1791,5.8622,0;-6.9362,-.7367,0;-9.045,7.3623,0;-8.4374,.1272,0;-12.515,6.3523,0;-10.7829,7.3676,0;-3.4774,1.5028,0;-4.7743,-.751,0;-10.7729,3.8572,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-12.0751,4.6003,0;-.4337,1.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.0572,2.7942,0;-7.556,1.9275,0;-6.1905,2.2954,0;-6.0065,1.6127,0;-7.9239,3.293,0;-8.4227,2.4262,0;-7.372,1.2447,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.7299,-1.5025,0;-9.4727,3.1078,0;-6.0712,-.0034,0;-8.6119,7.6122,0;-8.6868,-.3062,0;
Duplicates	CHEMBL100543_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100543_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100543_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100543_s0.sdf