CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35304_p7 (11505)

Formula C₂₁H₂₈N₂O₂

MW 340.46

InChIKey RHTZDVPVGDDBTM-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 4.8863

PSA 65.94

MR 110.298

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.13878

PM7_Total_Energy_ev -3919.2631

PM7_Electronic_Energy_ev -34959.97251

PM7_Dipole_Debye 13.84198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -0.058

PM7_COSMO_Area_square_ang 343.6

PM7_COSMO_Volue_cubic_ang 451.37

PM7_Electron_Affinity_ev 0.058

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 8.743

PM7_Global_Hardness_ev 4.3715

PM7_Global_Softness_ev 0.22875443211712226

PM7_Chemical_Potential_ev -4.4295

PM7_Electronigativity_ev 4.4295

PM7_Back_Donation_Energy_ev -1.092875

PM7_Electrophilicity_ev 2.244134764954821

OPENEYE_Name (2~{S},3~{a}~{R},8~{b}~{R})-8~{b}-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-2,3,3~{a},4-tetrahydro-1~{H}-pyrrolo[2,3-b]indol-3-ium-2-carboxylate

SMILES c1ccc2c(c1)C3(CC([NH2+]C3N2)C(=O)[O-])CC=C(C)CCC=C(C)C

Canonical_SMILES C/C(=CC[C@]12C[C@H]([NH2+][C@H]1Nc1c2cccc1)C(=O)O)/CCC=C(C)C

InChI 1/C21H28N2O2/c1-14(2)7-6-8-15(3)11-12-21-13-18(19(24)25)23-20(21)22-17-10-5-4-9-16(17)21/h4-5,7,9-11,18,20,22-23H,6,8,12-13H2,1-3H3,(H,24,25)/f/h23H

InChI_3D 1S/C21H28N2O2/c1-14(2)7-6-8-15(3)11-12-21-13-18(19(24)25)23-20(21)22-17-10-5-4-9-16(17)21/h4-5,7,9-11,18,20,22-23H,6,8,12-13H2,1-3H3,(H,24,25)/p+1/b15-11+/t18-,20+,21+/m0/s1

AuxInfo 1/1/N:17,18,16,1,2,20,8,21,3,4,7,19,12,10,9,5,6,13,11,14,15,22,23,24,25/E:(1,2)(24,25)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;d8;;;s11s12;;s5s12s14;s9;s10;s10;s7s15;s8;s9s20;s6s14;s13s14;d11;s11;s1;s2;s3;s4;s7;s8;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;/rC:.0051,1.0055,0;;.8736,1.5067,0;.8635,-.5043,0;1.7426,.9967,0;1.7415,-.0079,0;1.0785,3.5283,0;4.4668,4.7608,0;1.4838,4.4425,0;4.8721,5.675,0;5.9791,1.6384,0;3.2838,2.1191,0;4.2379,1.8138,0;3.2908,.4981,0;2.6984,1.3061,0;.8947,5.2506,0;5.8665,5.7811,0;4.283,6.4831,0;1.6675,2.7202,0;3.4725,4.6547,0;2.4781,4.5486,0;2.6967,-.3194,0;4.2422,.8118,0;6.3898,.7267,0;6.5634,2.45,0;-.4273,1.2566,0;-.4343,-.2478,0;.8754,2.0067,0;.86,-1.0043,0;.5813,3.4753,0;4.7614,4.3568,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;3.5855,.0942,0;.4907,4.9561,0;1.2987,5.5451,0;.6002,5.6547,0;5.9195,5.2839,0;5.8134,6.2783,0;6.3636,5.8342,0;4.6871,6.7776,0;3.879,6.1886,0;3.9885,6.8871,0;2.0716,3.0148,0;1.2635,2.4257,0;3.5255,4.1576,0;3.4194,5.1519,0;2.4251,5.0458,0;2.5312,4.0514,0;2.8509,-.795,0;4.7392,.8662,0;4.3483,.3232,0;

Duplicates ChEBI35304_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35304_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35304_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35304_p7.sdf

Formula	C₂₁H₂₈N₂O₂
MW	340.46
InChIKey	RHTZDVPVGDDBTM-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	4.8863
PSA	65.94
MR	110.298
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.13878
PM7_Total_Energy_ev	-3919.2631
PM7_Electronic_Energy_ev	-34959.97251
PM7_Dipole_Debye	13.84198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-0.058
PM7_COSMO_Area_square_ang	343.6
PM7_COSMO_Volue_cubic_ang	451.37
PM7_Electron_Affinity_ev	0.058
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	8.743
PM7_Global_Hardness_ev	4.3715
PM7_Global_Softness_ev	0.22875443211712226
PM7_Chemical_Potential_ev	-4.4295
PM7_Electronigativity_ev	4.4295
PM7_Back_Donation_Energy_ev	-1.092875
PM7_Electrophilicity_ev	2.244134764954821
OPENEYE_Name	(2~{S},3~{a}~{R},8~{b}~{R})-8~{b}-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-2,3,3~{a},4-tetrahydro-1~{H}-pyrrolo[2,3-b]indol-3-ium-2-carboxylate
SMILES	c1ccc2c(c1)C3(CC([NH2+]C3N2)C(=O)[O-])CC=C(C)CCC=C(C)C
Canonical_SMILES	C/C(=CC[C@]12C[C@H]([NH2+][C@H]1Nc1c2cccc1)C(=O)O)/CCC=C(C)C
InChI	1/C21H28N2O2/c1-14(2)7-6-8-15(3)11-12-21-13-18(19(24)25)23-20(21)22-17-10-5-4-9-16(17)21/h4-5,7,9-11,18,20,22-23H,6,8,12-13H2,1-3H3,(H,24,25)/f/h23H
InChI_3D	1S/C21H28N2O2/c1-14(2)7-6-8-15(3)11-12-21-13-18(19(24)25)23-20(21)22-17-10-5-4-9-16(17)21/h4-5,7,9-11,18,20,22-23H,6,8,12-13H2,1-3H3,(H,24,25)/p+1/b15-11+/t18-,20+,21+/m0/s1
AuxInfo	1/1/N:17,18,16,1,2,20,8,21,3,4,7,19,12,10,9,5,6,13,11,14,15,22,23,24,25/E:(1,2)(24,25)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;d8;;;s11s12;;s5s12s14;s9;s10;s10;s7s15;s8;s9s20;s6s14;s13s14;d11;s11;s1;s2;s3;s4;s7;s8;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;/rC:.0051,1.0055,0;;.8736,1.5067,0;.8635,-.5043,0;1.7426,.9967,0;1.7415,-.0079,0;1.0785,3.5283,0;4.4668,4.7608,0;1.4838,4.4425,0;4.8721,5.675,0;5.9791,1.6384,0;3.2838,2.1191,0;4.2379,1.8138,0;3.2908,.4981,0;2.6984,1.3061,0;.8947,5.2506,0;5.8665,5.7811,0;4.283,6.4831,0;1.6675,2.7202,0;3.4725,4.6547,0;2.4781,4.5486,0;2.6967,-.3194,0;4.2422,.8118,0;6.3898,.7267,0;6.5634,2.45,0;-.4273,1.2566,0;-.4343,-.2478,0;.8754,2.0067,0;.86,-1.0043,0;.5813,3.4753,0;4.7614,4.3568,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;3.5855,.0942,0;.4907,4.9561,0;1.2987,5.5451,0;.6002,5.6547,0;5.9195,5.2839,0;5.8134,6.2783,0;6.3636,5.8342,0;4.6871,6.7776,0;3.879,6.1886,0;3.9885,6.8871,0;2.0716,3.0148,0;1.2635,2.4257,0;3.5255,4.1576,0;3.4194,5.1519,0;2.4251,5.0458,0;2.5312,4.0514,0;2.8509,-.795,0;4.7392,.8662,0;4.3483,.3232,0;
Duplicates	ChEBI35304_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35304_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35304_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35304_p7.sdf