CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12459_p7 (10220)

Formula C₂₅H₂₈N₃O₄

MW 434.51

InChIKey LNHWXBUNXOXMRL-BOWOCERVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 1.5939

PSA 98.03

MR 123.568

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.62942

PM7_Total_Energy_ev -5181.54053

PM7_Electronic_Energy_ev -46567.24031

PM7_Dipole_Debye 29.94736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.196

PM7_LUMO_Energy_ev -4.188

PM7_COSMO_Area_square_ang 440.47

PM7_COSMO_Volue_cubic_ang 515.65

PM7_Electron_Affinity_ev 4.188

PM7_Ionization_Energy_ev 11.196

PM7_Energy_Gap_ev 7.008

PM7_Global_Hardness_ev 3.504

PM7_Global_Softness_ev 0.2853881278538813

PM7_Chemical_Potential_ev -7.692

PM7_Electronigativity_ev 7.692

PM7_Back_Donation_Energy_ev -0.876

PM7_Electrophilicity_ev 8.442760273972603

OPENEYE_Name 2-[(19~{S})-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-isopropyl-ammonium

SMILES c1ccc2c(c1)c(c3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O)CC[NH2+]C(C)C

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)CC[NH2+]C(C)C

InChI 1/C25H27N3O4/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3/p+1/fC25H28N3O4/h26H/q+1

InChI_3D 1S/C25H27N3O4/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3/p+1/t25-/m0/s1

AuxInfo 1/1/N:19,20,21,23,1,2,3,4,22,24,10,16,17,25,7,5,6,13,12,8,11,9,14,15,18,28,26,27,29,30,32,31/E:(2,3)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s5d6;d4s5;s6;;s9d10;s10;d12;s13;;s6;s13;s12s15;;;;s7;s18s19;s22;s20s21;s8d9;s11s14s16;s24s25;d14;d15;s15s17;s18;s1;s2;s3;s4;s10;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s32;s28;/rC:;-.0014,-1.009,0;.8682,.5035,0;.8704,-1.5127,0;1.7408,.0045,0;3.4805,.013,0;2.6073,.5096,0;1.7418,-1.004,0;3.4827,-.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;1.586,4.5042,0;3.5859,4.5149,0;2.602,1.5096,0;8.9683,-2.8159,0;2.5966,2.5096,0;2.586,4.5095,0;2.6142,-1.5052,0;5.222,.0166,0;2.5913,3.5096,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;7.1974,-2.2516,0;-.4331,.2499,0;-.4346,-1.2586,0;.8667,1.0035,0;.8715,-2.0127,0;6.0942,-1.9884,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;1.5833,5.0042,0;1.5886,4.0042,0;1.086,4.5015,0;3.5886,4.0149,0;3.5833,5.0149,0;4.0859,4.5175,0;3.102,1.5123,0;2.102,1.5069,0;9.3494,-2.4923,0;8.5871,-3.1395,0;3.0966,2.5122,0;2.0966,2.5069,0;2.5833,5.0095,0;2.0913,3.5069,0;7.3711,-2.7204,0;3.0913,3.5122,0;

Duplicates DB12459_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12459_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12459_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12459_p7.sdf

Formula	C₂₅H₂₈N₃O₄
MW	434.51
InChIKey	LNHWXBUNXOXMRL-BOWOCERVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	1.5939
PSA	98.03
MR	123.568
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.62942
PM7_Total_Energy_ev	-5181.54053
PM7_Electronic_Energy_ev	-46567.24031
PM7_Dipole_Debye	29.94736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.196
PM7_LUMO_Energy_ev	-4.188
PM7_COSMO_Area_square_ang	440.47
PM7_COSMO_Volue_cubic_ang	515.65
PM7_Electron_Affinity_ev	4.188
PM7_Ionization_Energy_ev	11.196
PM7_Energy_Gap_ev	7.008
PM7_Global_Hardness_ev	3.504
PM7_Global_Softness_ev	0.2853881278538813
PM7_Chemical_Potential_ev	-7.692
PM7_Electronigativity_ev	7.692
PM7_Back_Donation_Energy_ev	-0.876
PM7_Electrophilicity_ev	8.442760273972603
OPENEYE_Name	2-[(19~{S})-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-isopropyl-ammonium
SMILES	c1ccc2c(c1)c(c3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O)CC[NH2+]C(C)C
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)CC[NH2+]C(C)C
InChI	1/C25H27N3O4/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3/p+1/fC25H28N3O4/h26H/q+1
InChI_3D	1S/C25H27N3O4/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3/p+1/t25-/m0/s1
AuxInfo	1/1/N:19,20,21,23,1,2,3,4,22,24,10,16,17,25,7,5,6,13,12,8,11,9,14,15,18,28,26,27,29,30,32,31/E:(2,3)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s5d6;d4s5;s6;;s9d10;s10;d12;s13;;s6;s13;s12s15;;;;s7;s18s19;s22;s20s21;s8d9;s11s14s16;s24s25;d14;d15;s15s17;s18;s1;s2;s3;s4;s10;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s32;s28;/rC:;-.0014,-1.009,0;.8682,.5035,0;.8704,-1.5127,0;1.7408,.0045,0;3.4805,.013,0;2.6073,.5096,0;1.7418,-1.004,0;3.4827,-.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;1.586,4.5042,0;3.5859,4.5149,0;2.602,1.5096,0;8.9683,-2.8159,0;2.5966,2.5096,0;2.586,4.5095,0;2.6142,-1.5052,0;5.222,.0166,0;2.5913,3.5096,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;7.1974,-2.2516,0;-.4331,.2499,0;-.4346,-1.2586,0;.8667,1.0035,0;.8715,-2.0127,0;6.0942,-1.9884,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;1.5833,5.0042,0;1.5886,4.0042,0;1.086,4.5015,0;3.5886,4.0149,0;3.5833,5.0149,0;4.0859,4.5175,0;3.102,1.5123,0;2.102,1.5069,0;9.3494,-2.4923,0;8.5871,-3.1395,0;3.0966,2.5122,0;2.0966,2.5069,0;2.5833,5.0095,0;2.0913,3.5069,0;7.3711,-2.7204,0;3.0913,3.5122,0;
Duplicates	DB12459_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12459_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12459_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12459_p7.sdf