CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192704 (2535125)

Formula C₂₄H₂₅N₃O₂

MW 387.48

InChIKey NHSAWHKFIJMMMT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 3.6986

PSA 56.41

MR 120.77

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.14083

PM7_Total_Energy_ev -4434.41735

PM7_Electronic_Energy_ev -38655.51926

PM7_Dipole_Debye 6.99777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -0.273

PM7_COSMO_Area_square_ang 395.37

PM7_COSMO_Volue_cubic_ang 476.57

PM7_Electron_Affinity_ev 0.273

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 8.397

PM7_Global_Hardness_ev 4.1985

PM7_Global_Softness_ev 0.23818030248898417

PM7_Chemical_Potential_ev -4.4715

PM7_Electronigativity_ev 4.4715

PM7_Back_Donation_Energy_ev -1.049625

PM7_Electrophilicity_ev 2.381125669882101

OPENEYE_Name 2-benzyl-8-(1~{H}-indole-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one

SMILES c1ccc(cc1)CN2C(=O)C3(CC2)CCN(CC3)C(=O)c4ccc5c(c4)cc[nH]5

Canonical_SMILES O=C1N(CCC21CCN(CC2)C(=O)c1ccc2c(c1)cc[nH]2)Cc1ccccc1

InChI 1/C24H25N3O2/c28-22(20-6-7-21-19(16-20)8-12-25-21)26-13-9-24(10-14-26)11-15-27(23(24)29)17-18-4-2-1-3-5-18/h1-8,12,16,25H,9-11,13-15,17H2

InChI_3D 1S/C24H25N3O2/c28-22(20-6-7-21-19(16-20)8-12-25-21)26-13-9-24(10-14-26)11-15-27(23(24)29)17-18-4-2-1-3-5-18/h1-8,12,16,25H,9-11,13-15,17H2

AuxInfo 1/0/N:1,2,3,5,6,4,7,8,18,19,17,10,21,22,20,9,24,13,11,12,14,16,15,23,25,27,26,29,28/E:(2,3)(4,5)(9,10)(13,14)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s8s9;s4d9;d5s6;s7d11;;s12;;;;s17;s18;s19;s15s17s18s19;s13;s10s14;s15s20s24;s16s21s22;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;/rC:6.8312,-2.8426,0;5.9209,-3.2566,0;6.9337,-1.8479,0;-2.8829,1.513,0;5.1047,-2.6698,0;6.1175,-1.2611,0;-3.3909,2.381,0;-1.5645,4.2067,0;-1.3793,2.3809,0;-2.3793,4.7987,0;-1.8758,3.2489,0;-1.8771,1.5129,0;5.1989,-1.6691,0;-2.8828,3.249,0;2.617,-.8182,0;-1,-.0014,0;2.6088,.8144,0;1.5163,-.869,0;1.5163,.8746,0;3.57,.5074,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;4.3869,-1.0853,0;-3.1939,4.2068,0;3.575,-.5016,0;;2.3128,-1.7708,0;-1.4988,-.8681,0;7.2372,-3.1345,0;5.8718,-3.7542,0;7.3897,-1.6429,0;-3.1317,1.0792,0;4.6496,-2.8768,0;6.1687,-.7637,0;-3.8909,2.381,0;-1.0889,4.3612,0;-.8793,2.3806,0;-2.3793,5.2987,0;2.1746,1.0622,0;2.8099,1.2722,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;3.6715,.997,0;4.0675,.4576,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;4.0951,-1.4913,0;4.6788,-.6794,0;-3.6694,4.3613,0;

Duplicates CHEMBL5192704

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192704.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192704.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192704.sdf

Formula	C₂₄H₂₅N₃O₂
MW	387.48
InChIKey	NHSAWHKFIJMMMT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	3.6986
PSA	56.41
MR	120.77
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.14083
PM7_Total_Energy_ev	-4434.41735
PM7_Electronic_Energy_ev	-38655.51926
PM7_Dipole_Debye	6.99777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-0.273
PM7_COSMO_Area_square_ang	395.37
PM7_COSMO_Volue_cubic_ang	476.57
PM7_Electron_Affinity_ev	0.273
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	8.397
PM7_Global_Hardness_ev	4.1985
PM7_Global_Softness_ev	0.23818030248898417
PM7_Chemical_Potential_ev	-4.4715
PM7_Electronigativity_ev	4.4715
PM7_Back_Donation_Energy_ev	-1.049625
PM7_Electrophilicity_ev	2.381125669882101
OPENEYE_Name	2-benzyl-8-(1~{H}-indole-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
SMILES	c1ccc(cc1)CN2C(=O)C3(CC2)CCN(CC3)C(=O)c4ccc5c(c4)cc[nH]5
Canonical_SMILES	O=C1N(CCC21CCN(CC2)C(=O)c1ccc2c(c1)cc[nH]2)Cc1ccccc1
InChI	1/C24H25N3O2/c28-22(20-6-7-21-19(16-20)8-12-25-21)26-13-9-24(10-14-26)11-15-27(23(24)29)17-18-4-2-1-3-5-18/h1-8,12,16,25H,9-11,13-15,17H2
InChI_3D	1S/C24H25N3O2/c28-22(20-6-7-21-19(16-20)8-12-25-21)26-13-9-24(10-14-26)11-15-27(23(24)29)17-18-4-2-1-3-5-18/h1-8,12,16,25H,9-11,13-15,17H2
AuxInfo	1/0/N:1,2,3,5,6,4,7,8,18,19,17,10,21,22,20,9,24,13,11,12,14,16,15,23,25,27,26,29,28/E:(2,3)(4,5)(9,10)(13,14)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s8s9;s4d9;d5s6;s7d11;;s12;;;;s17;s18;s19;s15s17s18s19;s13;s10s14;s15s20s24;s16s21s22;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;/rC:6.8312,-2.8426,0;5.9209,-3.2566,0;6.9337,-1.8479,0;-2.8829,1.513,0;5.1047,-2.6698,0;6.1175,-1.2611,0;-3.3909,2.381,0;-1.5645,4.2067,0;-1.3793,2.3809,0;-2.3793,4.7987,0;-1.8758,3.2489,0;-1.8771,1.5129,0;5.1989,-1.6691,0;-2.8828,3.249,0;2.617,-.8182,0;-1,-.0014,0;2.6088,.8144,0;1.5163,-.869,0;1.5163,.8746,0;3.57,.5074,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;4.3869,-1.0853,0;-3.1939,4.2068,0;3.575,-.5016,0;;2.3128,-1.7708,0;-1.4988,-.8681,0;7.2372,-3.1345,0;5.8718,-3.7542,0;7.3897,-1.6429,0;-3.1317,1.0792,0;4.6496,-2.8768,0;6.1687,-.7637,0;-3.8909,2.381,0;-1.0889,4.3612,0;-.8793,2.3806,0;-2.3793,5.2987,0;2.1746,1.0622,0;2.8099,1.2722,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;3.6715,.997,0;4.0675,.4576,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;4.0951,-1.4913,0;4.6788,-.6794,0;-3.6694,4.3613,0;
Duplicates	CHEMBL5192704
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192704.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192704.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192704.sdf