CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15054_p7 (12210)

Formula C₂₆H₂₅N₄O₂

MW 425.51

InChIKey AIFGVDXMHWGOGJ-TWWBABSWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 3.611

PSA 87.81

MR 124.291

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.78649

PM7_Total_Energy_ev -4857.73781

PM7_Electronic_Energy_ev -43452.28194

PM7_Dipole_Debye 21.60895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.909

PM7_LUMO_Energy_ev -3.483

PM7_COSMO_Area_square_ang 432.87

PM7_COSMO_Volue_cubic_ang 511.67

PM7_Electron_Affinity_ev 3.483

PM7_Ionization_Energy_ev 10.909

PM7_Energy_Gap_ev 7.426

PM7_Global_Hardness_ev 3.713

PM7_Global_Softness_ev 0.26932399676811203

PM7_Chemical_Potential_ev -7.196

PM7_Electronigativity_ev 7.196

PM7_Back_Donation_Energy_ev -0.92825

PM7_Electrophilicity_ev 6.973123619714516

OPENEYE_Name [3-hydroxy-3-methyl-1-[4-(5-phenyl-8-oxa-3,6,12-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]cyclobutyl]ammonium

SMILES c1ccc(cc1)c2c(nc-3n2COc4c3cncc4)c5ccc(cc5)C6(CC(C6)(C)O)[NH3+]

Canonical_SMILES C[C@]1(O)C[C@@](C1)([NH3+])c1ccc(cc1)c1nc2n(c1c1ccccc1)COc1c2cncc1

InChI 1/C26H24N4O2/c1-25(31)14-26(27,15-25)19-9-7-17(8-10-19)22-23(18-5-3-2-4-6-18)30-16-32-21-11-12-28-13-20(21)24(30)29-22/h2-13,31H,14-16,27H2,1H3/p+1/fC26H25N4O2/h27H/q+1

InChI_3D 1S/C26H24N4O2/c1-25(31)14-26(27,15-25)19-9-7-17(8-10-19)22-23(18-5-3-2-4-6-18)30-16-32-21-11-12-28-13-20(21)24(30)29-22/h2-13,31H,14-16,27H2,1H3/p+1/t25-,26-

AuxInfo 1/1/N:26,1,2,3,4,5,6,7,8,9,10,11,12,21,22,23,13,14,16,15,17,18,19,20,25,24,30,27,28,29,32,31/E:(3,4)(5,6)(7,8)(9,10)(14,15)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;s6d7;d4s5;s12;s8d9;s10d15;s13;s14d18;s15;;;;s16s21s22;s21s22;s25;s11d12;s18d20;s19s20s23;s24;s17s23;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s26;s26;s26;s30;s30;s32;s30;/rC:7.8996,.8835,0;7.2302,.1406,0;7.5965,1.8365,0;6.2476,.3528,0;6.614,2.0487,0;3.82,4.3305,0;5.3198,3.4582,0;4.3254,5.1994,0;5.8252,4.3271,0;.8679,-.4978,0;;.8679,1.5134,0;4.3198,3.4643,0;5.9345,1.308,0;1.7358,1.0056,0;5.3306,5.2021,0;1.7371,0,0;3.817,2.5999,0;4.224,1.6775,0;2.6012,1.5124,0;6.3361,6.931,0;6.6977,5.5638,0;3.4748,.0022,0;5.8333,6.0666,0;7.2005,6.4282,0;8.0804,7.9409,0;0,1.0056,0;2.814,2.4976,0;3.4726,1.0054,0;4.3206,6.9464,0;2.6038,-.4989,0;8.0649,5.9254,0;8.3883,.7779,0;7.3838,-.3352,0;7.9328,2.2065,0;5.9129,-.0186,0;6.4624,2.5252,0;3.32,4.3314,0;5.5678,3.024,0;4.0755,5.6325,0;6.3252,4.324,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0134,0;5.9039,7.1824,0;6.5875,7.3632,0;7.13,5.3124,0;6.4464,5.1316,0;3.9671,.0895,0;3.6457,-.4677,0;7.6482,8.1923,0;8.5126,7.6895,0;8.3318,8.3731,0;4.0692,6.5142,0;4.572,7.3786,0;8.4987,6.174,0;3.8884,7.1978,0;

Duplicates DB15054_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15054_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15054_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15054_p7.sdf

Formula	C₂₆H₂₅N₄O₂
MW	425.51
InChIKey	AIFGVDXMHWGOGJ-TWWBABSWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	3.611
PSA	87.81
MR	124.291
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.78649
PM7_Total_Energy_ev	-4857.73781
PM7_Electronic_Energy_ev	-43452.28194
PM7_Dipole_Debye	21.60895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.909
PM7_LUMO_Energy_ev	-3.483
PM7_COSMO_Area_square_ang	432.87
PM7_COSMO_Volue_cubic_ang	511.67
PM7_Electron_Affinity_ev	3.483
PM7_Ionization_Energy_ev	10.909
PM7_Energy_Gap_ev	7.426
PM7_Global_Hardness_ev	3.713
PM7_Global_Softness_ev	0.26932399676811203
PM7_Chemical_Potential_ev	-7.196
PM7_Electronigativity_ev	7.196
PM7_Back_Donation_Energy_ev	-0.92825
PM7_Electrophilicity_ev	6.973123619714516
OPENEYE_Name	[3-hydroxy-3-methyl-1-[4-(5-phenyl-8-oxa-3,6,12-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]cyclobutyl]ammonium
SMILES	c1ccc(cc1)c2c(nc-3n2COc4c3cncc4)c5ccc(cc5)C6(CC(C6)(C)O)[NH3+]
Canonical_SMILES	C[C@]1(O)C[C@@](C1)([NH3+])c1ccc(cc1)c1nc2n(c1c1ccccc1)COc1c2cncc1
InChI	1/C26H24N4O2/c1-25(31)14-26(27,15-25)19-9-7-17(8-10-19)22-23(18-5-3-2-4-6-18)30-16-32-21-11-12-28-13-20(21)24(30)29-22/h2-13,31H,14-16,27H2,1H3/p+1/fC26H25N4O2/h27H/q+1
InChI_3D	1S/C26H24N4O2/c1-25(31)14-26(27,15-25)19-9-7-17(8-10-19)22-23(18-5-3-2-4-6-18)30-16-32-21-11-12-28-13-20(21)24(30)29-22/h2-13,31H,14-16,27H2,1H3/p+1/t25-,26-
AuxInfo	1/1/N:26,1,2,3,4,5,6,7,8,9,10,11,12,21,22,23,13,14,16,15,17,18,19,20,25,24,30,27,28,29,32,31/E:(3,4)(5,6)(7,8)(9,10)(14,15)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;s6d7;d4s5;s12;s8d9;s10d15;s13;s14d18;s15;;;;s16s21s22;s21s22;s25;s11d12;s18d20;s19s20s23;s24;s17s23;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s26;s26;s26;s30;s30;s32;s30;/rC:7.8996,.8835,0;7.2302,.1406,0;7.5965,1.8365,0;6.2476,.3528,0;6.614,2.0487,0;3.82,4.3305,0;5.3198,3.4582,0;4.3254,5.1994,0;5.8252,4.3271,0;.8679,-.4978,0;;.8679,1.5134,0;4.3198,3.4643,0;5.9345,1.308,0;1.7358,1.0056,0;5.3306,5.2021,0;1.7371,0,0;3.817,2.5999,0;4.224,1.6775,0;2.6012,1.5124,0;6.3361,6.931,0;6.6977,5.5638,0;3.4748,.0022,0;5.8333,6.0666,0;7.2005,6.4282,0;8.0804,7.9409,0;0,1.0056,0;2.814,2.4976,0;3.4726,1.0054,0;4.3206,6.9464,0;2.6038,-.4989,0;8.0649,5.9254,0;8.3883,.7779,0;7.3838,-.3352,0;7.9328,2.2065,0;5.9129,-.0186,0;6.4624,2.5252,0;3.32,4.3314,0;5.5678,3.024,0;4.0755,5.6325,0;6.3252,4.324,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0134,0;5.9039,7.1824,0;6.5875,7.3632,0;7.13,5.3124,0;6.4464,5.1316,0;3.9671,.0895,0;3.6457,-.4677,0;7.6482,8.1923,0;8.5126,7.6895,0;8.3318,8.3731,0;4.0692,6.5142,0;4.572,7.3786,0;8.4987,6.174,0;3.8884,7.1978,0;
Duplicates	DB15054_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15054_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15054_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15054_p7.sdf