CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12591 (10364)

Formula C₂₃H₂₈N₈O

MW 432.53

InChIKey JCINBYQJBYJGDM-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 3.5684

PSA 85.8

MR 124.809

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.24494

PM7_Total_Energy_ev -4983.50595

PM7_Electronic_Energy_ev -46547.41828

PM7_Dipole_Debye 3.15244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.671

PM7_LUMO_Energy_ev -0.196

PM7_COSMO_Area_square_ang 444.26

PM7_COSMO_Volue_cubic_ang 531.12

PM7_Electron_Affinity_ev 0.196

PM7_Ionization_Energy_ev 7.671

PM7_Energy_Gap_ev 7.475

PM7_Global_Hardness_ev 3.7375

PM7_Global_Softness_ev 0.26755852842809363

PM7_Chemical_Potential_ev -3.9335

PM7_Electronigativity_ev 3.9335

PM7_Back_Donation_Energy_ev -0.934375

PM7_Electrophilicity_ev 2.069889264214047

OPENEYE_Name ~{N},~{N}-dicyclopropyl-7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaene-11-carboxamide

SMILES c1c2c3c(c(nc2n(c1C(=O)N(C4CC4)C5CC5)CC)Nc6cc(n(n6)C)C)ncn3C

Canonical_SMILES CCn1c(cc2c1nc(Nc1nn(c(c1)C)C)c1c2n(C)cn1)C(=O)N(C1CC1)C1CC1

InChI 1/C23H28N8O/c1-5-30-17(23(32)31(14-6-7-14)15-8-9-15)11-16-20-19(24-12-28(20)3)21(26-22(16)30)25-18-10-13(2)29(4)27-18/h10-12,14-15H,5-9H2,1-4H3,(H,25,26,27)/f/h25H

InChI_3D 1S/C23H28N8O/c1-5-30-17(23(32)31(14-6-7-14)15-8-9-15)11-16-20-19(24-12-28(20)3)21(26-22(16)30)25-18-10-13(2)29(4)27-18/h10-12,14-15H,5-9H2,1-4H3,(H,25,26,27)

AuxInfo 1/1/N:20,19,21,22,23,13,14,15,16,2,1,3,8,17,18,4,7,10,5,6,11,9,12,24,30,25,26,27,29,28,31,32/E:(6,7,8,9)(14,15)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;d4s5;d1;d2;s4;s2;d5;s7;;s13;;s15;s13s14;s15s16;s8;;;;s20;d3s5;d9s11;d10;s3s6s21;s7s9s23;s8s22s26;s10s11;s12s17s18;d12;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s30;/rC:3.2641,-.4148,0;2.5807,3.9143,0;;2.5895,.3345,0;1.077,1.2078,0;1.5812,.3442,0;4.1854,-.0047,0;2.7903,4.8936,0;3.0937,1.2078,0;1.5858,3.8138,0;1.584,2.0818,0;5.0514,-.5047,0;4.5274,-2.9464,0;3.5425,-2.7731,0;7.2115,-1.6127,0;7.5539,-2.5522,0;4.1854,-2.0047,0;6.567,-2.3797,0;3.7049,5.298,0;5.5662,2.3364,0;1.1283,-1.3793,0;1.8231,6.3926,0;4.823,1.6672,0;.0999,.9951,0;2.5923,2.0818,0;1.177,4.7269,0;.9156,-.4022,0;4.0799,.9981,0;1.9248,5.3978,0;1.0849,2.9483,0;5.0514,-1.5047,0;5.9175,-.0047,0;3.1601,-.9039,0;2.9142,3.5418,0;-.4318,-.2521,0;4.5274,-3.4464,0;5.0198,-2.8598,0;3.1093,-2.5236,0;3.3719,-3.2431,0;7.6445,-1.3626,0;6.8903,-1.2295,0;7.5545,-3.0522,0;8.0462,-2.465,0;3.8637,-1.6219,0;6.3963,-2.8496,0;3.5027,5.7553,0;3.9071,4.8407,0;4.1622,5.5001,0;5.9007,1.9648,0;5.2316,2.7079,0;5.9377,2.6709,0;1.6169,-1.273,0;.6397,-1.4857,0;1.2346,-1.8679,0;1.3257,6.3417,0;2.3205,6.4434,0;1.7723,6.89,0;4.4885,2.0388,0;5.1576,1.2957,0;.5849,2.9489,0;

Duplicates DB12591

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12591.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12591.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12591.sdf

Formula	C₂₃H₂₈N₈O
MW	432.53
InChIKey	JCINBYQJBYJGDM-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	3.5684
PSA	85.8
MR	124.809
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.24494
PM7_Total_Energy_ev	-4983.50595
PM7_Electronic_Energy_ev	-46547.41828
PM7_Dipole_Debye	3.15244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.671
PM7_LUMO_Energy_ev	-0.196
PM7_COSMO_Area_square_ang	444.26
PM7_COSMO_Volue_cubic_ang	531.12
PM7_Electron_Affinity_ev	0.196
PM7_Ionization_Energy_ev	7.671
PM7_Energy_Gap_ev	7.475
PM7_Global_Hardness_ev	3.7375
PM7_Global_Softness_ev	0.26755852842809363
PM7_Chemical_Potential_ev	-3.9335
PM7_Electronigativity_ev	3.9335
PM7_Back_Donation_Energy_ev	-0.934375
PM7_Electrophilicity_ev	2.069889264214047
OPENEYE_Name	~{N},~{N}-dicyclopropyl-7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaene-11-carboxamide
SMILES	c1c2c3c(c(nc2n(c1C(=O)N(C4CC4)C5CC5)CC)Nc6cc(n(n6)C)C)ncn3C
Canonical_SMILES	CCn1c(cc2c1nc(Nc1nn(c(c1)C)C)c1c2n(C)cn1)C(=O)N(C1CC1)C1CC1
InChI	1/C23H28N8O/c1-5-30-17(23(32)31(14-6-7-14)15-8-9-15)11-16-20-19(24-12-28(20)3)21(26-22(16)30)25-18-10-13(2)29(4)27-18/h10-12,14-15H,5-9H2,1-4H3,(H,25,26,27)/f/h25H
InChI_3D	1S/C23H28N8O/c1-5-30-17(23(32)31(14-6-7-14)15-8-9-15)11-16-20-19(24-12-28(20)3)21(26-22(16)30)25-18-10-13(2)29(4)27-18/h10-12,14-15H,5-9H2,1-4H3,(H,25,26,27)
AuxInfo	1/1/N:20,19,21,22,23,13,14,15,16,2,1,3,8,17,18,4,7,10,5,6,11,9,12,24,30,25,26,27,29,28,31,32/E:(6,7,8,9)(14,15)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;d4s5;d1;d2;s4;s2;d5;s7;;s13;;s15;s13s14;s15s16;s8;;;;s20;d3s5;d9s11;d10;s3s6s21;s7s9s23;s8s22s26;s10s11;s12s17s18;d12;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s30;/rC:3.2641,-.4148,0;2.5807,3.9143,0;;2.5895,.3345,0;1.077,1.2078,0;1.5812,.3442,0;4.1854,-.0047,0;2.7903,4.8936,0;3.0937,1.2078,0;1.5858,3.8138,0;1.584,2.0818,0;5.0514,-.5047,0;4.5274,-2.9464,0;3.5425,-2.7731,0;7.2115,-1.6127,0;7.5539,-2.5522,0;4.1854,-2.0047,0;6.567,-2.3797,0;3.7049,5.298,0;5.5662,2.3364,0;1.1283,-1.3793,0;1.8231,6.3926,0;4.823,1.6672,0;.0999,.9951,0;2.5923,2.0818,0;1.177,4.7269,0;.9156,-.4022,0;4.0799,.9981,0;1.9248,5.3978,0;1.0849,2.9483,0;5.0514,-1.5047,0;5.9175,-.0047,0;3.1601,-.9039,0;2.9142,3.5418,0;-.4318,-.2521,0;4.5274,-3.4464,0;5.0198,-2.8598,0;3.1093,-2.5236,0;3.3719,-3.2431,0;7.6445,-1.3626,0;6.8903,-1.2295,0;7.5545,-3.0522,0;8.0462,-2.465,0;3.8637,-1.6219,0;6.3963,-2.8496,0;3.5027,5.7553,0;3.9071,4.8407,0;4.1622,5.5001,0;5.9007,1.9648,0;5.2316,2.7079,0;5.9377,2.6709,0;1.6169,-1.273,0;.6397,-1.4857,0;1.2346,-1.8679,0;1.3257,6.3417,0;2.3205,6.4434,0;1.7723,6.89,0;4.4885,2.0388,0;5.1576,1.2957,0;.5849,2.9489,0;
Duplicates	DB12591
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12591.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12591.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12591.sdf