CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3469_p0 (1280)

Formula C₂₁H₂₄N₂O₂

MW 336.43

InChIKey CMKFQVZJOWHHDV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.1132

PSA 45.33

MR 102.271

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.4733

PM7_Total_Energy_ev -3865.61361

PM7_Electronic_Energy_ev -34123.61589

PM7_Dipole_Debye 0.97776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.225

PM7_LUMO_Energy_ev -0.068

PM7_COSMO_Area_square_ang 335.14

PM7_COSMO_Volue_cubic_ang 408.88

PM7_Electron_Affinity_ev 0.068

PM7_Ionization_Energy_ev 8.225

PM7_Energy_Gap_ev 8.157

PM7_Global_Hardness_ev 4.0785

PM7_Global_Softness_ev 0.245188181929631

PM7_Chemical_Potential_ev -4.1465

PM7_Electronigativity_ev 4.1465

PM7_Back_Donation_Energy_ev -1.019625

PM7_Electrophilicity_ev 2.1078168750766215

OPENEYE_Name methyl (1~{R},13~{R},15~{R},18~{R})-17-ethyl-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate

SMILES c1ccc2c(c1)c3c([nH]2)C4(CC5C=C(C4N(C5)CC3)CC)C(=O)OC

Canonical_SMILES CCC1=C[C@@H]2CN3[C@H]1[C@@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cccc2

InChI 1/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3

InChI_3D 1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19+,21-/m0/s1

AuxInfo 1/0/N:19,20,21,1,2,3,4,12,14,9,13,15,16,10,5,6,7,8,17,11,18,22,23,24,25/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;;s6;;s12;;s9s13s15;s10;s8s11s13s17;;;s10s19;s7s8;s14s15s17;d11;s11s20;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;2.5827,2.0685,0;4.9315,3.9227,0;5.1248,2.9415,0;1.8162,3.2946,0;3.1905,.3721,0;3.2321,3.588,0;4.1834,.4915,0;4.0625,.5794,0;3.9852,4.2459,0;4.3717,2.2836,0;3.4254,2.6068,0;7.0175,2.2951,0;.7773,4.6805,0;6.0711,2.6183,0;1.6691,2.4752,0;4.7091,1.3422,0;1.0161,2.6948,0;1.6968,4.2875,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;5.3081,4.2517,0;3.3592,-.0986,0;2.7692,.103,0;2.7658,3.4076,0;2.9736,4.0159,0;4.6565,.3299,0;4.1311,-.0057,0;4.4942,.3272,0;3.8891,.1104,0;4.0818,3.7553,0;4.0208,1.9274,0;7.1791,2.7683,0;6.8558,1.8219,0;7.4906,2.1335,0;.9738,5.1402,0;.5808,4.2207,0;.3175,4.877,0;6.2327,3.0915,0;5.9095,2.1452,0;1.5652,2.9643,0;

Duplicates ChEBI3469_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3469_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3469_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3469_p0.sdf

Formula	C₂₁H₂₄N₂O₂
MW	336.43
InChIKey	CMKFQVZJOWHHDV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.1132
PSA	45.33
MR	102.271
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.4733
PM7_Total_Energy_ev	-3865.61361
PM7_Electronic_Energy_ev	-34123.61589
PM7_Dipole_Debye	0.97776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.225
PM7_LUMO_Energy_ev	-0.068
PM7_COSMO_Area_square_ang	335.14
PM7_COSMO_Volue_cubic_ang	408.88
PM7_Electron_Affinity_ev	0.068
PM7_Ionization_Energy_ev	8.225
PM7_Energy_Gap_ev	8.157
PM7_Global_Hardness_ev	4.0785
PM7_Global_Softness_ev	0.245188181929631
PM7_Chemical_Potential_ev	-4.1465
PM7_Electronigativity_ev	4.1465
PM7_Back_Donation_Energy_ev	-1.019625
PM7_Electrophilicity_ev	2.1078168750766215
OPENEYE_Name	methyl (1~{R},13~{R},15~{R},18~{R})-17-ethyl-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate
SMILES	c1ccc2c(c1)c3c([nH]2)C4(CC5C=C(C4N(C5)CC3)CC)C(=O)OC
Canonical_SMILES	CCC1=C[C@@H]2CN3[C@H]1[C@@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cccc2
InChI	1/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3
InChI_3D	1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19+,21-/m0/s1
AuxInfo	1/0/N:19,20,21,1,2,3,4,12,14,9,13,15,16,10,5,6,7,8,17,11,18,22,23,24,25/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;;s6;;s12;;s9s13s15;s10;s8s11s13s17;;;s10s19;s7s8;s14s15s17;d11;s11s20;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;2.5827,2.0685,0;4.9315,3.9227,0;5.1248,2.9415,0;1.8162,3.2946,0;3.1905,.3721,0;3.2321,3.588,0;4.1834,.4915,0;4.0625,.5794,0;3.9852,4.2459,0;4.3717,2.2836,0;3.4254,2.6068,0;7.0175,2.2951,0;.7773,4.6805,0;6.0711,2.6183,0;1.6691,2.4752,0;4.7091,1.3422,0;1.0161,2.6948,0;1.6968,4.2875,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;5.3081,4.2517,0;3.3592,-.0986,0;2.7692,.103,0;2.7658,3.4076,0;2.9736,4.0159,0;4.6565,.3299,0;4.1311,-.0057,0;4.4942,.3272,0;3.8891,.1104,0;4.0818,3.7553,0;4.0208,1.9274,0;7.1791,2.7683,0;6.8558,1.8219,0;7.4906,2.1335,0;.9738,5.1402,0;.5808,4.2207,0;.3175,4.877,0;6.2327,3.0915,0;5.9095,2.1452,0;1.5652,2.9643,0;
Duplicates	ChEBI3469_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3469_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3469_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3469_p0.sdf