CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12222_p7 (9969)

Formula C₂₈H₃₁N₄O₆

MW 519.58

InChIKey RVFGKBWWUQOIOU-ZELLCHIDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 7

Number_Bonds 75

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

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 1

XLogP3 0

XLogP 0.85

logP 1.6882

PSA 107.56

MR 147.657

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.55007

PM7_Total_Energy_ev -6366.29505

PM7_Electronic_Energy_ev -61952.51838

PM7_Dipole_Debye 24.59077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.299

PM7_LUMO_Energy_ev -4.629

PM7_COSMO_Area_square_ang 490.55

PM7_COSMO_Volue_cubic_ang 590.83

PM7_Electron_Affinity_ev 4.629

PM7_Ionization_Energy_ev 11.299

PM7_Energy_Gap_ev 6.67

PM7_Global_Hardness_ev 3.335

PM7_Global_Softness_ev 0.29985007496251875

PM7_Chemical_Potential_ev -7.964

PM7_Electronigativity_ev 7.964

PM7_Back_Donation_Energy_ev -0.83375

PM7_Electrophilicity_ev 9.50903988005997

OPENEYE_Name (18~{S})-18-ethyl-18-hydroxy-2-[(4-methylpiperazin-1-ium-1-yl)methyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,24}.0^{17,22}]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione

SMILES c1c2c(c3c(nc2cc4c1OCCO4)-c5cc6c(c(=O)n5C3)COC(=O)C6(CC)O)C[NH+]7CCN(CC7)C

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cc5OCCOc5cc4c(c3Cn1c2=O)C[NH+]1CCN(CC1)C

InChI 1/C28H30N4O6/c1-3-28(35)20-11-22-25-18(14-32(22)26(33)19(20)15-38-27(28)34)17(13-31-6-4-30(2)5-7-31)16-10-23-24(12-21(16)29-25)37-9-8-36-23/h10-12,35H,3-9,13-15H2,1-2H3/p+1/fC28H31N4O6/h31H/q+1

InChI_3D 1S/C28H30N4O6/c1-3-28(35)20-11-22-25-18(14-32(22)26(33)19(20)15-38-27(28)34)17(13-31-6-4-30(2)5-7-31)16-10-23-24(12-21(16)29-25)37-9-8-36-23/h10-12,35H,3-9,13-15H2,1-2H3/p+1/t28-/m0/s1

AuxInfo 1/1/N:25,26,28,18,19,20,21,22,23,1,10,2,27,16,17,3,5,4,13,12,6,11,7,8,9,14,15,24,29,31,32,30,33,34,38,35,36,37/E:(4,5)(6,7)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s3d4;d2s3;s1;s2d7;s4;;s9d10;s10;d12;s13;;s4;s13;;;s18;s19;;s22;s12s15;;;s5;s24s25;s6d9;s11s14s16;s18s19s26;s20s21s27;d14;d15;s7s22;s8s23;s15s17;s24;s1;s2;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s38;s32;/rC:-2.229,2.4999,0;-3.5175,4.0295,0;-1.8888,3.4403,0;-.5641,4.5562,0;-.9043,3.6158,0;-2.5331,4.2051,0;-3.2135,2.3244,0;-3.8577,3.0892,0;-1.2084,5.321,0;-.9576,7.1308,0;-.6801,6.17,0;-.2643,7.8514,0;.7065,7.6114,0;.9839,6.6507,0;.1515,9.5328,0;.3624,4.9326,0;1.3997,8.3321,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.5382,1.2085,0;-5.1824,1.9733,0;-.5418,8.8122,0;-2.1625,11.0338,0;.8674,-1.4976,0;-.2601,2.851,0;-1.5731,10.226,0;-2.1928,5.1454,0;.2907,5.93,0;.8674,-.4976,0;.8674,1.5126,0;1.9547,6.4106,0;-.126,10.4936,0;-3.5537,1.384,0;-4.8422,2.9136,0;1.1222,9.2928,0;-1.4397,8.3721,0;-1.9069,2.1175,0;-3.8397,4.4119,0;-1.443,7.2508,0;.5011,4.4522,0;.8546,5.0203,0;1.6944,7.9281,0;1.8487,8.5521,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-4.9707,.9576,0;-4.3662,.739,0;-5.6159,2.2225,0;-5.5031,1.5896,0;-2.5664,10.7392,0;-1.7585,11.3285,0;-2.4571,11.4378,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-1.9771,9.9313,0;-1.1692,10.5206,0;-1.8548,8.6509,0;1.1895,1.895,0;

Duplicates DB12222_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12222_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12222_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12222_p7.sdf

Formula	C₂₈H₃₁N₄O₆
MW	519.58
InChIKey	RVFGKBWWUQOIOU-ZELLCHIDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	7
Number_Bonds	75
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
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	1
XLogP3	0
XLogP	0.85
logP	1.6882
PSA	107.56
MR	147.657
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.55007
PM7_Total_Energy_ev	-6366.29505
PM7_Electronic_Energy_ev	-61952.51838
PM7_Dipole_Debye	24.59077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.299
PM7_LUMO_Energy_ev	-4.629
PM7_COSMO_Area_square_ang	490.55
PM7_COSMO_Volue_cubic_ang	590.83
PM7_Electron_Affinity_ev	4.629
PM7_Ionization_Energy_ev	11.299
PM7_Energy_Gap_ev	6.67
PM7_Global_Hardness_ev	3.335
PM7_Global_Softness_ev	0.29985007496251875
PM7_Chemical_Potential_ev	-7.964
PM7_Electronigativity_ev	7.964
PM7_Back_Donation_Energy_ev	-0.83375
PM7_Electrophilicity_ev	9.50903988005997
OPENEYE_Name	(18~{S})-18-ethyl-18-hydroxy-2-[(4-methylpiperazin-1-ium-1-yl)methyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,24}.0^{17,22}]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione
SMILES	c1c2c(c3c(nc2cc4c1OCCO4)-c5cc6c(c(=O)n5C3)COC(=O)C6(CC)O)C[NH+]7CCN(CC7)C
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cc5OCCOc5cc4c(c3Cn1c2=O)C[NH+]1CCN(CC1)C
InChI	1/C28H30N4O6/c1-3-28(35)20-11-22-25-18(14-32(22)26(33)19(20)15-38-27(28)34)17(13-31-6-4-30(2)5-7-31)16-10-23-24(12-21(16)29-25)37-9-8-36-23/h10-12,35H,3-9,13-15H2,1-2H3/p+1/fC28H31N4O6/h31H/q+1
InChI_3D	1S/C28H30N4O6/c1-3-28(35)20-11-22-25-18(14-32(22)26(33)19(20)15-38-27(28)34)17(13-31-6-4-30(2)5-7-31)16-10-23-24(12-21(16)29-25)37-9-8-36-23/h10-12,35H,3-9,13-15H2,1-2H3/p+1/t28-/m0/s1
AuxInfo	1/1/N:25,26,28,18,19,20,21,22,23,1,10,2,27,16,17,3,5,4,13,12,6,11,7,8,9,14,15,24,29,31,32,30,33,34,38,35,36,37/E:(4,5)(6,7)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s3d4;d2s3;s1;s2d7;s4;;s9d10;s10;d12;s13;;s4;s13;;;s18;s19;;s22;s12s15;;;s5;s24s25;s6d9;s11s14s16;s18s19s26;s20s21s27;d14;d15;s7s22;s8s23;s15s17;s24;s1;s2;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s38;s32;/rC:-2.229,2.4999,0;-3.5175,4.0295,0;-1.8888,3.4403,0;-.5641,4.5562,0;-.9043,3.6158,0;-2.5331,4.2051,0;-3.2135,2.3244,0;-3.8577,3.0892,0;-1.2084,5.321,0;-.9576,7.1308,0;-.6801,6.17,0;-.2643,7.8514,0;.7065,7.6114,0;.9839,6.6507,0;.1515,9.5328,0;.3624,4.9326,0;1.3997,8.3321,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.5382,1.2085,0;-5.1824,1.9733,0;-.5418,8.8122,0;-2.1625,11.0338,0;.8674,-1.4976,0;-.2601,2.851,0;-1.5731,10.226,0;-2.1928,5.1454,0;.2907,5.93,0;.8674,-.4976,0;.8674,1.5126,0;1.9547,6.4106,0;-.126,10.4936,0;-3.5537,1.384,0;-4.8422,2.9136,0;1.1222,9.2928,0;-1.4397,8.3721,0;-1.9069,2.1175,0;-3.8397,4.4119,0;-1.443,7.2508,0;.5011,4.4522,0;.8546,5.0203,0;1.6944,7.9281,0;1.8487,8.5521,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-4.9707,.9576,0;-4.3662,.739,0;-5.6159,2.2225,0;-5.5031,1.5896,0;-2.5664,10.7392,0;-1.7585,11.3285,0;-2.4571,11.4378,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-1.9771,9.9313,0;-1.1692,10.5206,0;-1.8548,8.6509,0;1.1895,1.895,0;
Duplicates	DB12222_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12222_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12222_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12222_p7.sdf