CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06178 (5692)

Formula C₂₇H₂₇N₉O₆

MW 573.57

InChIKey NYQPLPNEESYGNO-IKQJPXJJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 42

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 0.08

logP 3.3049

PSA 248.43

MR 151.202

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.53125

PM7_Total_Energy_ev -7128.19955

PM7_Electronic_Energy_ev -68580.51701

PM7_Dipole_Debye 5.61741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.599

PM7_LUMO_Energy_ev -1.722

PM7_COSMO_Area_square_ang 525.63

PM7_COSMO_Volue_cubic_ang 654.26

PM7_Electron_Affinity_ev 1.722

PM7_Ionization_Energy_ev 8.599

PM7_Energy_Gap_ev 6.877

PM7_Global_Hardness_ev 3.4385

PM7_Global_Softness_ev 0.2908244874218409

PM7_Chemical_Potential_ev -5.1605

PM7_Electronigativity_ev 5.1605

PM7_Back_Donation_Energy_ev -0.859625

PM7_Electrophilicity_ev 3.872438599680093

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

SMILES c1ccc(c(c1)C(=O)NCCCC(C(=O)O)NC(=O)c2ccc(cc2)NCc3cnc4c(n3)c(nc(n4)N)N)C(=O)O

Canonical_SMILES OC(=O)[C@@H](NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(N)nc(n2)N)CCCNC(=O)c1ccccc1C(=O)O

InChI 1/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)/f/h30,34,39,41H,28-29H2

InChI_3D 1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)/t19-/m0/s1

AuxInfo 1/1/N:1,2,24,3,4,25,5,6,7,8,26,23,9,10,14,15,11,12,27,13,17,16,19,20,21,22,18,32,33,35,34,28,29,36,31,30,37,38,39,41,40,42/E:(7,8)(9,10)(39,40)(41,42)/F:1,2,24,3,4,25,5,6,7,8,26,23,9,10,14,15,11,12,27,13,17,16,19,20,21,22,18,32,33,35,34,28,29,36,31,30,37,38,41,39,42,40/E:(7,8)(9,10)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;s5d6;d3;d4s11;;s7d8;d9;s13;s13;;s10;s11;s12;;s15;;s24;s24;s22s25;s9d16;d13s15;s16d18;d17s18;s17;s18;s14s23;s20s26;s19s27;d19;d20;d21;d22;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s32;s33;s33;s34;s35;s36;s41;s42;/rC:-11.6433,4.8495,0;-11.6506,5.8495,0;-10.7765,4.3508,0;-10.7823,6.3559,0;-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;0,1.0057,0;-4.3398,.499,0;-9.9082,4.8572,0;-9.9067,5.8623,0;1.7371,0,0;-2.5974,-.5037,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.2066,.9978,0;-9.0415,4.3584,0;-9.0429,6.3661,0;-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;-8.1746,5.8699,0;-6.9362,-.7367,0;-9.0472,7.3661,0;-8.4374,.1272,0;-12.0752,4.5976,0;-12.0851,6.097,0;-10.7751,3.8508,0;-10.7859,6.8559,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-.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;-8.6153,7.618,0;-8.6868,-.3062,0;

Duplicates DB06178

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06178.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06178.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06178.sdf

Formula	C₂₇H₂₇N₉O₆
MW	573.57
InChIKey	NYQPLPNEESYGNO-IKQJPXJJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	42
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	0.08
logP	3.3049
PSA	248.43
MR	151.202
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.53125
PM7_Total_Energy_ev	-7128.19955
PM7_Electronic_Energy_ev	-68580.51701
PM7_Dipole_Debye	5.61741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.599
PM7_LUMO_Energy_ev	-1.722
PM7_COSMO_Area_square_ang	525.63
PM7_COSMO_Volue_cubic_ang	654.26
PM7_Electron_Affinity_ev	1.722
PM7_Ionization_Energy_ev	8.599
PM7_Energy_Gap_ev	6.877
PM7_Global_Hardness_ev	3.4385
PM7_Global_Softness_ev	0.2908244874218409
PM7_Chemical_Potential_ev	-5.1605
PM7_Electronigativity_ev	5.1605
PM7_Back_Donation_Energy_ev	-0.859625
PM7_Electrophilicity_ev	3.872438599680093
OPENEYE_Name	2-[[(4~{S})-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid
SMILES	c1ccc(c(c1)C(=O)NCCCC(C(=O)O)NC(=O)c2ccc(cc2)NCc3cnc4c(n3)c(nc(n4)N)N)C(=O)O
Canonical_SMILES	OC(=O)[C@@H](NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(N)nc(n2)N)CCCNC(=O)c1ccccc1C(=O)O
InChI	1/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)/f/h30,34,39,41H,28-29H2
InChI_3D	1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)/t19-/m0/s1
AuxInfo	1/1/N:1,2,24,3,4,25,5,6,7,8,26,23,9,10,14,15,11,12,27,13,17,16,19,20,21,22,18,32,33,35,34,28,29,36,31,30,37,38,39,41,40,42/E:(7,8)(9,10)(39,40)(41,42)/F:1,2,24,3,4,25,5,6,7,8,26,23,9,10,14,15,11,12,27,13,17,16,19,20,21,22,18,32,33,35,34,28,29,36,31,30,37,38,41,39,42,40/E:(7,8)(9,10)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;s5d6;d3;d4s11;;s7d8;d9;s13;s13;;s10;s11;s12;;s15;;s24;s24;s22s25;s9d16;d13s15;s16d18;d17s18;s17;s18;s14s23;s20s26;s19s27;d19;d20;d21;d22;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s32;s33;s33;s34;s35;s36;s41;s42;/rC:-11.6433,4.8495,0;-11.6506,5.8495,0;-10.7765,4.3508,0;-10.7823,6.3559,0;-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;0,1.0057,0;-4.3398,.499,0;-9.9082,4.8572,0;-9.9067,5.8623,0;1.7371,0,0;-2.5974,-.5037,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.2066,.9978,0;-9.0415,4.3584,0;-9.0429,6.3661,0;-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;-8.1746,5.8699,0;-6.9362,-.7367,0;-9.0472,7.3661,0;-8.4374,.1272,0;-12.0752,4.5976,0;-12.0851,6.097,0;-10.7751,3.8508,0;-10.7859,6.8559,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-.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;-8.6153,7.618,0;-8.6868,-.3062,0;
Duplicates	DB06178
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06178.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06178.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06178.sdf