CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07320_p7 (6739)

Formula C₂₅H₂₇N₃O₂

MW 401.51

InChIKey MEDLHZCDTXWLOC-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.42

logP 3.9882

PSA 82.59

MR 119.99

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.08778

PM7_Total_Energy_ev -4580.16606

PM7_Electronic_Energy_ev -38486.41346

PM7_Dipole_Debye 56.89791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.407

PM7_LUMO_Energy_ev -2.396

PM7_COSMO_Area_square_ang 432.28

PM7_COSMO_Volue_cubic_ang 494.4

PM7_Electron_Affinity_ev 2.396

PM7_Ionization_Energy_ev 6.407

PM7_Energy_Gap_ev 4.011

PM7_Global_Hardness_ev 2.0055

PM7_Global_Softness_ev 0.4986287708800798

PM7_Chemical_Potential_ev -4.4015

PM7_Electronigativity_ev 4.4015

PM7_Back_Donation_Energy_ev -0.501375

PM7_Electrophilicity_ev 4.830018012964348

OPENEYE_Name 4-[6-[[(4-methylcyclohexyl)ammonio]methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoate

SMILES c1cc(ccc1c2c3c([nH]n2)-c4ccc(cc4C3)C[NH2+]C5CCC(CC5)C)C(=O)[O-]

Canonical_SMILES C[C@@H]1CC[C@@H](CC1)[NH2+]Cc1ccc2c(c1)Cc1c2[nH]nc1c1ccc(cc1)C(=O)O

InChI 1/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/f/h26,28H

InChI_3D 1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/p+1/t15-,20+

AuxInfo 1/1/N:24,18,19,6,1,2,4,5,20,21,3,7,17,25,22,13,8,10,11,23,9,12,14,15,16,28,26,27,29,30/E:(2,3)(5,6)(7,8)(9,10)(29,30)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s7d9;;s6d7;s8s12;s9d12;s10;s11s12;;;s18;s19;s18s19;s20s21;s22;s13;d14;s15s26;s23s25;d16;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s27;s28;s28;/rC:5.9644,.6408,0;4.9506,-.7672,0;.8736,1.5067,0;6.7801,.0535,0;5.7664,-1.3545,0;.0051,1.0055,0;.8635,-.5043,0;5.0537,.2275,0;1.7426,.9967,0;6.6853,-.9471,0;1.7415,-.0079,0;3.2908,.4981,0;;4.2422,.8118,0;2.6984,1.3061,0;7.4968,-1.5314,0;2.6967,-.3194,0;-2.9645,-3.5779,0;-4.593,-2.9795,0;-2.6178,-2.6344,0;-4.2464,-2.036,0;-3.9504,-3.7457,0;-3.257,-1.8586,0;-5.4677,-4.6175,0;-.8685,-.4956,0;4.2379,1.8138,0;3.2838,2.1191,0;-1.7371,-.9913,0;7.3966,-2.5264,0;8.4086,-1.1208,0;6.0138,1.1384,0;4.4944,-.9719,0;.8754,2.0067,0;7.2354,.2602,0;5.7148,-1.8518,0;-.4273,1.2566,0;.86,-1.0043,0;3.1296,-.5696,0;2.493,-.776,0;-2.967,-4.0779,0;-2.4725,-3.6667,0;-5.0255,-2.7286,0;-4.9149,-3.3622,0;-2.1861,-2.8866,0;-2.2938,-2.2536,0;-4.2468,-1.536,0;-4.7387,-1.9486,0;-3.7812,-4.2162,0;-3.4275,-1.3886,0;-5.7168,-4.184,0;-5.2186,-5.051,0;-5.9013,-4.8666,0;-.6207,-.9299,0;-1.1163,-.0614,0;3.1272,2.5939,0;-1.4892,-1.4255,0;-1.9849,-.557,0;

Duplicates DB07320_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07320_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07320_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07320_p7.sdf

Formula	C₂₅H₂₇N₃O₂
MW	401.51
InChIKey	MEDLHZCDTXWLOC-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.42
logP	3.9882
PSA	82.59
MR	119.99
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.08778
PM7_Total_Energy_ev	-4580.16606
PM7_Electronic_Energy_ev	-38486.41346
PM7_Dipole_Debye	56.89791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.407
PM7_LUMO_Energy_ev	-2.396
PM7_COSMO_Area_square_ang	432.28
PM7_COSMO_Volue_cubic_ang	494.4
PM7_Electron_Affinity_ev	2.396
PM7_Ionization_Energy_ev	6.407
PM7_Energy_Gap_ev	4.011
PM7_Global_Hardness_ev	2.0055
PM7_Global_Softness_ev	0.4986287708800798
PM7_Chemical_Potential_ev	-4.4015
PM7_Electronigativity_ev	4.4015
PM7_Back_Donation_Energy_ev	-0.501375
PM7_Electrophilicity_ev	4.830018012964348
OPENEYE_Name	4-[6-[[(4-methylcyclohexyl)ammonio]methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoate
SMILES	c1cc(ccc1c2c3c([nH]n2)-c4ccc(cc4C3)C[NH2+]C5CCC(CC5)C)C(=O)[O-]
Canonical_SMILES	C[C@@H]1CC[C@@H](CC1)[NH2+]Cc1ccc2c(c1)Cc1c2[nH]nc1c1ccc(cc1)C(=O)O
InChI	1/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/f/h26,28H
InChI_3D	1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/p+1/t15-,20+
AuxInfo	1/1/N:24,18,19,6,1,2,4,5,20,21,3,7,17,25,22,13,8,10,11,23,9,12,14,15,16,28,26,27,29,30/E:(2,3)(5,6)(7,8)(9,10)(29,30)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s7d9;;s6d7;s8s12;s9d12;s10;s11s12;;;s18;s19;s18s19;s20s21;s22;s13;d14;s15s26;s23s25;d16;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s27;s28;s28;/rC:5.9644,.6408,0;4.9506,-.7672,0;.8736,1.5067,0;6.7801,.0535,0;5.7664,-1.3545,0;.0051,1.0055,0;.8635,-.5043,0;5.0537,.2275,0;1.7426,.9967,0;6.6853,-.9471,0;1.7415,-.0079,0;3.2908,.4981,0;;4.2422,.8118,0;2.6984,1.3061,0;7.4968,-1.5314,0;2.6967,-.3194,0;-2.9645,-3.5779,0;-4.593,-2.9795,0;-2.6178,-2.6344,0;-4.2464,-2.036,0;-3.9504,-3.7457,0;-3.257,-1.8586,0;-5.4677,-4.6175,0;-.8685,-.4956,0;4.2379,1.8138,0;3.2838,2.1191,0;-1.7371,-.9913,0;7.3966,-2.5264,0;8.4086,-1.1208,0;6.0138,1.1384,0;4.4944,-.9719,0;.8754,2.0067,0;7.2354,.2602,0;5.7148,-1.8518,0;-.4273,1.2566,0;.86,-1.0043,0;3.1296,-.5696,0;2.493,-.776,0;-2.967,-4.0779,0;-2.4725,-3.6667,0;-5.0255,-2.7286,0;-4.9149,-3.3622,0;-2.1861,-2.8866,0;-2.2938,-2.2536,0;-4.2468,-1.536,0;-4.7387,-1.9486,0;-3.7812,-4.2162,0;-3.4275,-1.3886,0;-5.7168,-4.184,0;-5.2186,-5.051,0;-5.9013,-4.8666,0;-.6207,-.9299,0;-1.1163,-.0614,0;3.1272,2.5939,0;-1.4892,-1.4255,0;-1.9849,-.557,0;
Duplicates	DB07320_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07320_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07320_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07320_p7.sdf