CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193731_p0 (2536267)

Formula C₂₇H₂₆N₄O

MW 422.53

InChIKey KHOBQOVMBDPOCW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 3.9779

PSA 41.37

MR 135.51

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.25291

PM7_Total_Energy_ev -4705.74773

PM7_Electronic_Energy_ev -42443.61565

PM7_Dipole_Debye 9.24658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.609

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 441.88

PM7_COSMO_Volue_cubic_ang 516.27

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 8.609

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -4.701

PM7_Electronigativity_ev 4.701

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 2.827456627430911

OPENEYE_Name (11~{R})-11-benzyl-5-(2-naphthylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one

SMILES c1ccc(cc1)CN2Cc3c(n4c(nc3=O)N(CC4)Cc5ccc6ccccc6c5)CC2

Canonical_SMILES O=c1nc2N(CCn2c2c1CN(CC2)Cc1ccccc1)Cc1ccc2c(c1)cccc2

InChI 1/C27H26N4O/c32-26-24-19-29(17-20-6-2-1-3-7-20)13-12-25(24)31-15-14-30(27(31)28-26)18-21-10-11-22-8-4-5-9-23(22)16-21/h1-11,16H,12-15,17-19H2

InChI_3D 1S/C27H26N4O/c32-26-24-19-29(17-20-6-2-1-3-7-20)13-12-25(24)31-15-14-30(27(31)28-26)18-21-10-11-22-8-4-5-9-23(22)16-21/h1-11,16H,12-15,17-19H2

AuxInfo 1/0/N:1,4,5,2,3,9,10,6,7,11,8,22,23,25,24,12,26,27,21,15,16,13,14,17,18,19,20,28,31,30,29,32/E:(2,3)(6,7)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;d17;s17;;s17;s18;s22;;s24;s15;s16;s19d20;s18s20s24;s20s25s27;s21s23s26;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-3.4703,-2.0101,0;9.429,-.3317,0;8.7534,-1.0766,0;-3.4746,-1.0101,0;-2.6049,-2.5114,0;9.1205,.6201,0;7.7693,-.8697,0;7.8354,1.7871,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;6.8536,2.001,0;6.4861,.2955,0;8.1422,.8353,0;7.4676,.0895,0;-1.7306,-1.0025,0;6.1789,1.2552,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;-.8653,-.5012,0;5.2015,1.4663,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;-3.9029,-2.2607,0;9.9178,-.4367,0;8.9075,-1.5523,0;-3.9083,-.7614,0;-2.605,-3.0114,0;9.4565,.9904,0;7.4334,-1.2401,0;8.1713,2.1574,0;-2.607,-.0063,0;-1.3025,-2.2583,0;6.7008,2.4771,0;6.1512,-.0758,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;-1.1159,-.0686,0;-.6147,-.9339,0;5.0959,.9776,0;5.307,1.9551,0;

Duplicates CHEMBL5193731_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193731_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193731_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193731_p0.sdf

Formula	C₂₇H₂₆N₄O
MW	422.53
InChIKey	KHOBQOVMBDPOCW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	3.9779
PSA	41.37
MR	135.51
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.25291
PM7_Total_Energy_ev	-4705.74773
PM7_Electronic_Energy_ev	-42443.61565
PM7_Dipole_Debye	9.24658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.609
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	441.88
PM7_COSMO_Volue_cubic_ang	516.27
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	8.609
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-4.701
PM7_Electronigativity_ev	4.701
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	2.827456627430911
OPENEYE_Name	(11~{R})-11-benzyl-5-(2-naphthylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
SMILES	c1ccc(cc1)CN2Cc3c(n4c(nc3=O)N(CC4)Cc5ccc6ccccc6c5)CC2
Canonical_SMILES	O=c1nc2N(CCn2c2c1CN(CC2)Cc1ccccc1)Cc1ccc2c(c1)cccc2
InChI	1/C27H26N4O/c32-26-24-19-29(17-20-6-2-1-3-7-20)13-12-25(24)31-15-14-30(27(31)28-26)18-21-10-11-22-8-4-5-9-23(22)16-21/h1-11,16H,12-15,17-19H2
InChI_3D	1S/C27H26N4O/c32-26-24-19-29(17-20-6-2-1-3-7-20)13-12-25(24)31-15-14-30(27(31)28-26)18-21-10-11-22-8-4-5-9-23(22)16-21/h1-11,16H,12-15,17-19H2
AuxInfo	1/0/N:1,4,5,2,3,9,10,6,7,11,8,22,23,25,24,12,26,27,21,15,16,13,14,17,18,19,20,28,31,30,29,32/E:(2,3)(6,7)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;d17;s17;;s17;s18;s22;;s24;s15;s16;s19d20;s18s20s24;s20s25s27;s21s23s26;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-3.4703,-2.0101,0;9.429,-.3317,0;8.7534,-1.0766,0;-3.4746,-1.0101,0;-2.6049,-2.5114,0;9.1205,.6201,0;7.7693,-.8697,0;7.8354,1.7871,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;6.8536,2.001,0;6.4861,.2955,0;8.1422,.8353,0;7.4676,.0895,0;-1.7306,-1.0025,0;6.1789,1.2552,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;-.8653,-.5012,0;5.2015,1.4663,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;-3.9029,-2.2607,0;9.9178,-.4367,0;8.9075,-1.5523,0;-3.9083,-.7614,0;-2.605,-3.0114,0;9.4565,.9904,0;7.4334,-1.2401,0;8.1713,2.1574,0;-2.607,-.0063,0;-1.3025,-2.2583,0;6.7008,2.4771,0;6.1512,-.0758,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;-1.1159,-.0686,0;-.6147,-.9339,0;5.0959,.9776,0;5.307,1.9551,0;
Duplicates	CHEMBL5193731_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193731_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193731_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193731_p0.sdf