CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8903_p0 (3994)

Formula C₃₁H₃₂N₄O₂

MW 492.62

InChIKey SHKMVIVFLHPOSB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 8

Number_Bonds 76

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 4.9043

PSA 64.36

MR 153.084

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.65155

PM7_Total_Energy_ev -5573.82012

PM7_Electronic_Energy_ev -57995.76881

PM7_Dipole_Debye 3.61464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.035

PM7_LUMO_Energy_ev -0.206

PM7_COSMO_Area_square_ang 469.26

PM7_COSMO_Volue_cubic_ang 586.94

PM7_Electron_Affinity_ev 0.206

PM7_Ionization_Energy_ev 8.035

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -4.1205

PM7_Electronigativity_ev 4.1205

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 2.168670360199259

OPENEYE_Name methyl (1~{S},2~{R},14~{R},17~{S},19~{R},31~{S})-2-methyl-4,14,21,31-tetrazaoctacyclo[15.15.0.0^{2,14}.0^{3,11}.0^{5,10}.0^{19,31}.0^{20,28}.0^{22,27}]dotriaconta-3(11),5,7,9,15,20(28),22,24,26-nonaene-16-carboxylate

SMILES c1ccc2c(c1)c3c([nH]2)C4CC5C(=CN6CCc7c8ccccc8[nH]c7C6(C5CN4CC3)C)C(=O)OC

Canonical_SMILES COC(=O)C1=CN2CCc3c([C@]2([C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1)C)[nH]c1c3cccc1

InChI 1/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3

InChI_3D 1S/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3/t22-,24-,27-,31-/m1/s1

AuxInfo 1/0/N:30,31,1,2,3,4,5,6,7,8,20,21,24,23,22,17,25,9,10,11,12,27,18,28,13,14,26,15,16,19,29,32,33,35,34,36,37/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d7s9;d8s10;d11;d12;;d17;s18;s11;s12;;s21;s20;;s15s22;s18s22;s25s27;s16s28;s29;;s13s15;s14s16;s17s23s29;s24s25s26;d19;s19s31;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s33;/rC:;10.1286,1.9052,0;-.5,.866,0;9.6285,1.0392,0;1,0,0;9.6286,2.7712,0;0,1.7321,0;8.6285,1.0392,0;1.5,.866,0;8.6286,2.7712,0;2.4781,1.0739,0;7.9594,3.5144,0;1,1.7321,0;8.1286,1.9052,0;2.5827,2.0685,0;7.0459,3.1076,0;5.5324,5.2777,0;4.6188,4.871,0;3.8098,5.4588,0;3.2872,.4862,0;8.064,4.5089,0;3.6008,3.4697,0;7.2549,5.0967,0;4.2007,.8929,0;5.2188,2.2942,0;3.4962,2.4752,0;4.5143,3.8765,0;5.3233,3.2887,0;6.2369,3.6954,0;7.1504,4.1021,0;2.0872,5.6398,0;1.6691,2.4752,0;7.1504,2.1131,0;6.3414,4.6899,0;4.3052,1.8874,0;3.9143,6.4533,0;2.8963,5.052,0;-.25,-.433,0;10.6286,1.9052,0;-1,.866,0;9.8785,.6061,0;1.25,-.433,0;9.8786,3.2042,0;-.25,2.1651,0;8.3785,.6061,0;5.5846,5.775,0;3.5668,.0716,0;2.9275,.1388,0;8.2831,4.9583,0;8.5446,4.3711,0;3.102,3.4348,0;3.4798,3.9549,0;6.9753,5.5112,0;7.6146,5.444,0;4.6995,.9278,0;4.3217,.4077,0;5.7176,2.329,0;5.3397,1.809,0;3.444,1.9779,0;4.462,3.3792,0;5.3756,3.7859,0;6.947,4.5589,0;7.6072,4.3055,0;7.3538,3.6454,0;1.7934,5.2353,0;2.3811,6.0443,0;1.6827,5.9337,0;1.5652,2.9643,0;6.7788,1.7785,0;

Duplicates ChEBI8903_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8903_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8903_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8903_p0.sdf

Formula	C₃₁H₃₂N₄O₂
MW	492.62
InChIKey	SHKMVIVFLHPOSB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	8
Number_Bonds	76
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	4.9043
PSA	64.36
MR	153.084
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.65155
PM7_Total_Energy_ev	-5573.82012
PM7_Electronic_Energy_ev	-57995.76881
PM7_Dipole_Debye	3.61464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.035
PM7_LUMO_Energy_ev	-0.206
PM7_COSMO_Area_square_ang	469.26
PM7_COSMO_Volue_cubic_ang	586.94
PM7_Electron_Affinity_ev	0.206
PM7_Ionization_Energy_ev	8.035
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-4.1205
PM7_Electronigativity_ev	4.1205
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	2.168670360199259
OPENEYE_Name	methyl (1~{S},2~{R},14~{R},17~{S},19~{R},31~{S})-2-methyl-4,14,21,31-tetrazaoctacyclo[15.15.0.0^{2,14}.0^{3,11}.0^{5,10}.0^{19,31}.0^{20,28}.0^{22,27}]dotriaconta-3(11),5,7,9,15,20(28),22,24,26-nonaene-16-carboxylate
SMILES	c1ccc2c(c1)c3c([nH]2)C4CC5C(=CN6CCc7c8ccccc8[nH]c7C6(C5CN4CC3)C)C(=O)OC
Canonical_SMILES	COC(=O)C1=CN2CCc3c([C@]2([C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1)C)[nH]c1c3cccc1
InChI	1/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3
InChI_3D	1S/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3/t22-,24-,27-,31-/m1/s1
AuxInfo	1/0/N:30,31,1,2,3,4,5,6,7,8,20,21,24,23,22,17,25,9,10,11,12,27,18,28,13,14,26,15,16,19,29,32,33,35,34,36,37/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d7s9;d8s10;d11;d12;;d17;s18;s11;s12;;s21;s20;;s15s22;s18s22;s25s27;s16s28;s29;;s13s15;s14s16;s17s23s29;s24s25s26;d19;s19s31;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s33;/rC:;10.1286,1.9052,0;-.5,.866,0;9.6285,1.0392,0;1,0,0;9.6286,2.7712,0;0,1.7321,0;8.6285,1.0392,0;1.5,.866,0;8.6286,2.7712,0;2.4781,1.0739,0;7.9594,3.5144,0;1,1.7321,0;8.1286,1.9052,0;2.5827,2.0685,0;7.0459,3.1076,0;5.5324,5.2777,0;4.6188,4.871,0;3.8098,5.4588,0;3.2872,.4862,0;8.064,4.5089,0;3.6008,3.4697,0;7.2549,5.0967,0;4.2007,.8929,0;5.2188,2.2942,0;3.4962,2.4752,0;4.5143,3.8765,0;5.3233,3.2887,0;6.2369,3.6954,0;7.1504,4.1021,0;2.0872,5.6398,0;1.6691,2.4752,0;7.1504,2.1131,0;6.3414,4.6899,0;4.3052,1.8874,0;3.9143,6.4533,0;2.8963,5.052,0;-.25,-.433,0;10.6286,1.9052,0;-1,.866,0;9.8785,.6061,0;1.25,-.433,0;9.8786,3.2042,0;-.25,2.1651,0;8.3785,.6061,0;5.5846,5.775,0;3.5668,.0716,0;2.9275,.1388,0;8.2831,4.9583,0;8.5446,4.3711,0;3.102,3.4348,0;3.4798,3.9549,0;6.9753,5.5112,0;7.6146,5.444,0;4.6995,.9278,0;4.3217,.4077,0;5.7176,2.329,0;5.3397,1.809,0;3.444,1.9779,0;4.462,3.3792,0;5.3756,3.7859,0;6.947,4.5589,0;7.6072,4.3055,0;7.3538,3.6454,0;1.7934,5.2353,0;2.3811,6.0443,0;1.6827,5.9337,0;1.5652,2.9643,0;6.7788,1.7785,0;
Duplicates	ChEBI8903_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8903_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8903_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8903_p0.sdf