CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14814_p7 (12043)

Formula C₂₆H₂₉N₄O

MW 413.54

InChIKey WKDNQONLGXOZRG-VFMLFZTBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 4.0217

PSA 84.35

MR 132.475

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 242.15412

PM7_Total_Energy_ev -4616.35524

PM7_Electronic_Energy_ev -42725.54402

PM7_Dipole_Debye 13.60343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.457

PM7_LUMO_Energy_ev -5.175

PM7_COSMO_Area_square_ang 446.12

PM7_COSMO_Volue_cubic_ang 517.51

PM7_Electron_Affinity_ev 5.175

PM7_Ionization_Energy_ev 11.457

PM7_Energy_Gap_ev 6.282

PM7_Global_Hardness_ev 3.141

PM7_Global_Softness_ev 0.3183699458771092

PM7_Chemical_Potential_ev -8.316

PM7_Electronigativity_ev 8.316

PM7_Back_Donation_Energy_ev -0.78525

PM7_Electrophilicity_ev 11.00857306590258

OPENEYE_Name methoxy-methyl-(5-prop-1-ynyl-3-pyridyl)dispiro[BLAH]amine

SMILES C(#CC)c1cc(cnc1)c2ccc3c(c2)C4(C5(C3)CCC(CC5)OC)N=C(C(=[NH+]4)N)C

Canonical_SMILES CC#Cc1cncc(c1)c1ccc2c(c1)[C@]1([NH]=C(C(=N1)C)N)[C@]1(C2)CC[C@H](CC1)OC

InChI 1/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/p+1/fC26H29N4O/h30H,27H2/q+1

InChI_3D 1S/C26H29N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22,30H,8-11,14,27H2,1-3H3/t22-,25-,26-/m0/s1

AuxInfo 1/1/N:24,25,26,2,1,3,4,17,18,19,20,5,6,16,7,8,14,9,10,12,11,21,13,15,23,22,30,27,28,29,31/E:(8,9)(10,11)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;;s1d5s7;s3d6;s5d8s10;s4;s6d12;;s14;s12;;;s17;s18;s17s18;s13;s16s19s20s22;s2;s14;;d7s8;d14s22;d15s22;s15;s21s26;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;s30;s29;/rC:-2.3818,-.3797,0;-3.2471,-.881,0;2.5995,.495,0;3.4648,-.0063,0;;1.7313,-1.0038,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;1.7328,-.0038,0;.8675,.4975,0;3.4634,-1.0063,0;2.5966,-1.505,0;1.4007,-3.2904,0;2.1429,-3.9606,0;4.2056,-1.6765,0;5.2963,-3.4576,0;3.795,-4.3215,0;4.7975,-2.5909,0;3.2963,-3.4547,0;4.795,-4.3229,0;2.8031,-2.4835,0;3.7975,-2.5894,0;-4.1124,-1.3822,0;.4223,-3.4969,0;6.6734,-5.0097,0;0,2.0104,0;1.8088,-2.3775,0;3.0096,-3.4619,0;2.0369,-4.955,0;5.7342,-4.6663,0;2.6003,.995,0;3.8982,.2431,0;0,-.5,0;1.298,-1.2531,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5001,-1.2724,0;4.6382,-1.9271,0;5.6797,-3.1368,0;5.6788,-3.7796,0;3.8811,-4.814,0;3.3249,-4.4918,0;4.7114,-2.0984,0;5.2676,-2.4206,0;2.9128,-3.7756,0;2.9137,-3.1328,0;4.7075,-4.8152,0;-4.363,-.9496,0;-3.8617,-1.8149,0;-4.545,-1.6328,0;.5255,-3.9862,0;.319,-3.0077,0;-.067,-3.6002,0;6.8451,-4.5401,0;6.5017,-5.4793,0;7.143,-5.1814,0;2.441,-5.2495,0;1.5798,-5.1577,0;3.4661,-3.6659,0;

Duplicates DB14814_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14814_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14814_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14814_p7.sdf

Formula	C₂₆H₂₉N₄O
MW	413.54
InChIKey	WKDNQONLGXOZRG-VFMLFZTBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	4.0217
PSA	84.35
MR	132.475
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	242.15412
PM7_Total_Energy_ev	-4616.35524
PM7_Electronic_Energy_ev	-42725.54402
PM7_Dipole_Debye	13.60343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.457
PM7_LUMO_Energy_ev	-5.175
PM7_COSMO_Area_square_ang	446.12
PM7_COSMO_Volue_cubic_ang	517.51
PM7_Electron_Affinity_ev	5.175
PM7_Ionization_Energy_ev	11.457
PM7_Energy_Gap_ev	6.282
PM7_Global_Hardness_ev	3.141
PM7_Global_Softness_ev	0.3183699458771092
PM7_Chemical_Potential_ev	-8.316
PM7_Electronigativity_ev	8.316
PM7_Back_Donation_Energy_ev	-0.78525
PM7_Electrophilicity_ev	11.00857306590258
OPENEYE_Name	methoxy-methyl-(5-prop-1-ynyl-3-pyridyl)dispiro[BLAH]amine
SMILES	C(#CC)c1cc(cnc1)c2ccc3c(c2)C4(C5(C3)CCC(CC5)OC)N=C(C(=[NH+]4)N)C
Canonical_SMILES	CC#Cc1cncc(c1)c1ccc2c(c1)[C@]1([NH]=C(C(=N1)C)N)[C@]1(C2)CC[C@H](CC1)OC
InChI	1/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/p+1/fC26H29N4O/h30H,27H2/q+1
InChI_3D	1S/C26H29N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22,30H,8-11,14,27H2,1-3H3/t22-,25-,26-/m0/s1
AuxInfo	1/1/N:24,25,26,2,1,3,4,17,18,19,20,5,6,16,7,8,14,9,10,12,11,21,13,15,23,22,30,27,28,29,31/E:(8,9)(10,11)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;;s1d5s7;s3d6;s5d8s10;s4;s6d12;;s14;s12;;;s17;s18;s17s18;s13;s16s19s20s22;s2;s14;;d7s8;d14s22;d15s22;s15;s21s26;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;s30;s29;/rC:-2.3818,-.3797,0;-3.2471,-.881,0;2.5995,.495,0;3.4648,-.0063,0;;1.7313,-1.0038,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;1.7328,-.0038,0;.8675,.4975,0;3.4634,-1.0063,0;2.5966,-1.505,0;1.4007,-3.2904,0;2.1429,-3.9606,0;4.2056,-1.6765,0;5.2963,-3.4576,0;3.795,-4.3215,0;4.7975,-2.5909,0;3.2963,-3.4547,0;4.795,-4.3229,0;2.8031,-2.4835,0;3.7975,-2.5894,0;-4.1124,-1.3822,0;.4223,-3.4969,0;6.6734,-5.0097,0;0,2.0104,0;1.8088,-2.3775,0;3.0096,-3.4619,0;2.0369,-4.955,0;5.7342,-4.6663,0;2.6003,.995,0;3.8982,.2431,0;0,-.5,0;1.298,-1.2531,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5001,-1.2724,0;4.6382,-1.9271,0;5.6797,-3.1368,0;5.6788,-3.7796,0;3.8811,-4.814,0;3.3249,-4.4918,0;4.7114,-2.0984,0;5.2676,-2.4206,0;2.9128,-3.7756,0;2.9137,-3.1328,0;4.7075,-4.8152,0;-4.363,-.9496,0;-3.8617,-1.8149,0;-4.545,-1.6328,0;.5255,-3.9862,0;.319,-3.0077,0;-.067,-3.6002,0;6.8451,-4.5401,0;6.5017,-5.4793,0;7.143,-5.1814,0;2.441,-5.2495,0;1.5798,-5.1577,0;3.4661,-3.6659,0;
Duplicates	DB14814_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14814_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14814_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14814_p7.sdf