CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12096 (9831)

Formula C₂₃H₂₇N₅O₂

MW 405.5

InChIKey BDXXSFOJPYSYOC-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.6381

PSA 83.88

MR 118.955

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.07156

PM7_Total_Energy_ev -4710.53744

PM7_Electronic_Energy_ev -41483.79677

PM7_Dipole_Debye 3.24784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -0.548

PM7_COSMO_Area_square_ang 414.64

PM7_COSMO_Volue_cubic_ang 489.71

PM7_Electron_Affinity_ev 0.548

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 8.604

PM7_Global_Hardness_ev 4.302

PM7_Global_Softness_ev 0.23245002324500233

PM7_Chemical_Potential_ev -4.85

PM7_Electronigativity_ev 4.85

PM7_Back_Donation_Energy_ev -1.0755

PM7_Electrophilicity_ev 2.7339028358902837

OPENEYE_Name 1-isopropyl-1'-(2-methyl-3~{H}-benzimidazole-5-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one

SMILES c1cc2c(cc1C(=O)N3CCC4(Cc5cnn(c5C(=O)C4)C(C)C)CC3)[nH]c(n2)C

Canonical_SMILES O=C(c1ccc2c(c1)[nH]c(n2)C)N1CCC2(CC1)CC(=O)c1c(C2)cnn1C(C)C

InChI 1/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26)/f/h26H

InChI_3D 1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26)

AuxInfo 1/1/N:21,22,20,1,2,15,16,17,18,3,13,14,4,23,10,5,6,7,8,11,9,12,19,24,25,26,28,27,29,30/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s4;s2;s3d7;d6;;s9;s5;s6;s11;;;s15;s16;s13s14s15s16;s10;;;s21s22;d4;s7d10;s8s10;s9s23s24;s12s17s18;d11;d12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s26;/rC:;.868,-.4979,0;.868,1.5137,0;.7245,7.4271,0;0,1.0058,0;-.0167,6.7558,0;1.736,-.0013,0;1.736,1.0058,0;-.8842,7.2533,0;3.2858,.5022,0;-1.7488,6.7507,0;-.8675,1.5033,0;-.0138,5.7558,0;-1.7459,5.7507,0;-.0109,4.7558,0;-1.743,4.7507,0;-.008,3.7558,0;-1.74,3.7507,0;-.8784,5.2533,0;4.2858,.5023,0;-.6092,9.6445,0;-2.0916,8.3019,0;-1.3504,8.9732,0;.3151,8.3394,0;2.6938,-.3126,0;2.6938,1.3168,0;-.6792,8.232,0;-.8726,3.2533,0;-2.6163,7.2482,0;-1.732,1.0008,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;1.2138,7.3245,0;.1586,5.2864,0;.4783,5.844,0;-2.2385,5.8361,0;-1.9155,5.2804,0;.4817,4.6704,0;.1587,5.2261,0;-1.9153,5.2201,0;-2.2351,4.6625,0;.1644,3.2864,0;.4841,3.844,0;-2.2327,3.8361,0;-1.9097,3.2804,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;-.9449,10.0151,0;-.2736,9.2739,0;-.2387,9.9801,0;-1.756,7.9313,0;-2.4273,8.6725,0;-2.4622,7.9663,0;-1.6861,9.3438,0;2.8483,1.7923,0;

Duplicates DB12096

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12096.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12096.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12096.sdf

Formula	C₂₃H₂₇N₅O₂
MW	405.5
InChIKey	BDXXSFOJPYSYOC-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.6381
PSA	83.88
MR	118.955
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.07156
PM7_Total_Energy_ev	-4710.53744
PM7_Electronic_Energy_ev	-41483.79677
PM7_Dipole_Debye	3.24784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-0.548
PM7_COSMO_Area_square_ang	414.64
PM7_COSMO_Volue_cubic_ang	489.71
PM7_Electron_Affinity_ev	0.548
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	8.604
PM7_Global_Hardness_ev	4.302
PM7_Global_Softness_ev	0.23245002324500233
PM7_Chemical_Potential_ev	-4.85
PM7_Electronigativity_ev	4.85
PM7_Back_Donation_Energy_ev	-1.0755
PM7_Electrophilicity_ev	2.7339028358902837
OPENEYE_Name	1-isopropyl-1'-(2-methyl-3~{H}-benzimidazole-5-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one
SMILES	c1cc2c(cc1C(=O)N3CCC4(Cc5cnn(c5C(=O)C4)C(C)C)CC3)[nH]c(n2)C
Canonical_SMILES	O=C(c1ccc2c(c1)[nH]c(n2)C)N1CCC2(CC1)CC(=O)c1c(C2)cnn1C(C)C
InChI	1/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26)/f/h26H
InChI_3D	1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26)
AuxInfo	1/1/N:21,22,20,1,2,15,16,17,18,3,13,14,4,23,10,5,6,7,8,11,9,12,19,24,25,26,28,27,29,30/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s4;s2;s3d7;d6;;s9;s5;s6;s11;;;s15;s16;s13s14s15s16;s10;;;s21s22;d4;s7d10;s8s10;s9s23s24;s12s17s18;d11;d12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s26;/rC:;.868,-.4979,0;.868,1.5137,0;.7245,7.4271,0;0,1.0058,0;-.0167,6.7558,0;1.736,-.0013,0;1.736,1.0058,0;-.8842,7.2533,0;3.2858,.5022,0;-1.7488,6.7507,0;-.8675,1.5033,0;-.0138,5.7558,0;-1.7459,5.7507,0;-.0109,4.7558,0;-1.743,4.7507,0;-.008,3.7558,0;-1.74,3.7507,0;-.8784,5.2533,0;4.2858,.5023,0;-.6092,9.6445,0;-2.0916,8.3019,0;-1.3504,8.9732,0;.3151,8.3394,0;2.6938,-.3126,0;2.6938,1.3168,0;-.6792,8.232,0;-.8726,3.2533,0;-2.6163,7.2482,0;-1.732,1.0008,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;1.2138,7.3245,0;.1586,5.2864,0;.4783,5.844,0;-2.2385,5.8361,0;-1.9155,5.2804,0;.4817,4.6704,0;.1587,5.2261,0;-1.9153,5.2201,0;-2.2351,4.6625,0;.1644,3.2864,0;.4841,3.844,0;-2.2327,3.8361,0;-1.9097,3.2804,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;-.9449,10.0151,0;-.2736,9.2739,0;-.2387,9.9801,0;-1.756,7.9313,0;-2.4273,8.6725,0;-2.4622,7.9663,0;-1.6861,9.3438,0;2.8483,1.7923,0;
Duplicates	DB12096
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12096.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12096.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12096.sdf