CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12222_p0 (9968)

Formula C₂₈H₃₀N₄O₆

MW 518.57

InChIKey RVFGKBWWUQOIOU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 7

Number_Bonds 74

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.85

logP 1.474

PSA 106.36

MR 146.694

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.67043

PM7_Total_Energy_ev -6359.07983

PM7_Electronic_Energy_ev -61366.77384

PM7_Dipole_Debye 10.25619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev -1.53

PM7_COSMO_Area_square_ang 487.68

PM7_COSMO_Volue_cubic_ang 586.79

PM7_Electron_Affinity_ev 1.53

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 7.381

PM7_Global_Hardness_ev 3.6905

PM7_Global_Softness_ev 0.27096599376778213

PM7_Chemical_Potential_ev -5.2205

PM7_Electronigativity_ev 5.2205

PM7_Back_Donation_Energy_ev -0.922625

PM7_Electrophilicity_ev 3.6924021474055007

OPENEYE_Name (18~{S})-18-ethyl-18-hydroxy-2-[(4-methylpiperazin-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)CN7CCN(CC7)C

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cc5OCCOc5cc4c(c3Cn1c2=O)CN1CCN(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

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/t28-/m0/s1

AuxInfo 1/0/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)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.5995,3.5126,0;2.5995,5.5126,0;1.7334,4.0126,0;.0014,4.0126,0;.8674,3.5126,0;1.7334,5.0126,0;3.4655,4.0126,0;3.4655,5.0126,0;.0014,5.0126,0;-1.3564,6.2352,0;-.9497,5.3216,0;-2.3509,6.3397,0;-2.9387,5.5307,0;-2.532,4.6171,0;-3.7522,7.3578,0;-.9497,3.7036,0;-3.9332,5.6352,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.1975,4.0126,0;5.1975,5.0126,0;-2.7577,7.2532,0;-2.9495,9.9965,0;.8674,-1.4976,0;.8674,2.5126,0;-2.8798,8.999,0;.8674,5.5126,0;-1.5375,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;-3.1198,3.8081,0;-4.1589,8.2713,0;4.3315,3.5126,0;4.3315,5.5126,0;-4.34,6.5487,0;-1.7874,7.4952,0;2.5995,3.0126,0;2.5994,6.0126,0;-1.0625,6.6397,0;-.7463,3.2468,0;-1.3827,3.4536,0;-3.8984,5.1364,0;-4.4184,5.5142,0;-.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;5.6899,4.0994,0;5.3685,3.5428,0;5.3685,5.4824,0;5.6899,4.9258,0;-3.4483,9.9617,0;-2.4507,10.0314,0;-2.9844,10.4953,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;-3.3785,8.9641,0;-2.381,9.0338,0;-1.6496,7.9758,0;

Duplicates DB12222_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12222_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12222_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12222_p0.sdf

Formula	C₂₈H₃₀N₄O₆
MW	518.57
InChIKey	RVFGKBWWUQOIOU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	7
Number_Bonds	74
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.85
logP	1.474
PSA	106.36
MR	146.694
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.67043
PM7_Total_Energy_ev	-6359.07983
PM7_Electronic_Energy_ev	-61366.77384
PM7_Dipole_Debye	10.25619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	-1.53
PM7_COSMO_Area_square_ang	487.68
PM7_COSMO_Volue_cubic_ang	586.79
PM7_Electron_Affinity_ev	1.53
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	7.381
PM7_Global_Hardness_ev	3.6905
PM7_Global_Softness_ev	0.27096599376778213
PM7_Chemical_Potential_ev	-5.2205
PM7_Electronigativity_ev	5.2205
PM7_Back_Donation_Energy_ev	-0.922625
PM7_Electrophilicity_ev	3.6924021474055007
OPENEYE_Name	(18~{S})-18-ethyl-18-hydroxy-2-[(4-methylpiperazin-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)CN7CCN(CC7)C
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cc5OCCOc5cc4c(c3Cn1c2=O)CN1CCN(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
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/t28-/m0/s1
AuxInfo	1/0/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)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.5995,3.5126,0;2.5995,5.5126,0;1.7334,4.0126,0;.0014,4.0126,0;.8674,3.5126,0;1.7334,5.0126,0;3.4655,4.0126,0;3.4655,5.0126,0;.0014,5.0126,0;-1.3564,6.2352,0;-.9497,5.3216,0;-2.3509,6.3397,0;-2.9387,5.5307,0;-2.532,4.6171,0;-3.7522,7.3578,0;-.9497,3.7036,0;-3.9332,5.6352,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.1975,4.0126,0;5.1975,5.0126,0;-2.7577,7.2532,0;-2.9495,9.9965,0;.8674,-1.4976,0;.8674,2.5126,0;-2.8798,8.999,0;.8674,5.5126,0;-1.5375,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;-3.1198,3.8081,0;-4.1589,8.2713,0;4.3315,3.5126,0;4.3315,5.5126,0;-4.34,6.5487,0;-1.7874,7.4952,0;2.5995,3.0126,0;2.5994,6.0126,0;-1.0625,6.6397,0;-.7463,3.2468,0;-1.3827,3.4536,0;-3.8984,5.1364,0;-4.4184,5.5142,0;-.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;5.6899,4.0994,0;5.3685,3.5428,0;5.3685,5.4824,0;5.6899,4.9258,0;-3.4483,9.9617,0;-2.4507,10.0314,0;-2.9844,10.4953,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;-3.3785,8.9641,0;-2.381,9.0338,0;-1.6496,7.9758,0;
Duplicates	DB12222_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12222_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12222_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12222_p0.sdf