CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2888_p7 (890)

Formula C₂₁H₂₇N₂O₂

MW 339.46

InChIKey CCNTUVFHVFQEJI-POWQEDPXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 3.3294

PSA 33.98

MR 106.846

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.88536

PM7_Total_Energy_ev -3899.93012

PM7_Electronic_Energy_ev -35862.11947

PM7_Dipole_Debye 15.51739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.231

PM7_LUMO_Energy_ev -3.568

PM7_COSMO_Area_square_ang 335.43

PM7_COSMO_Volue_cubic_ang 421.99

PM7_Electron_Affinity_ev 3.568

PM7_Ionization_Energy_ev 11.231

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -7.3995

PM7_Electronigativity_ev 7.3995

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 7.145060713819653

OPENEYE_Name 1-[(1~{R},9~{R},11~{R},14~{S},17~{R},18~{E})-18-ethylidene-6-methoxy-8-aza-14-azoniapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2(7),3,5-trien-8-yl]ethanone

SMILES c1cc2c(c(c1)OC)N(C3C24CC[NH+]5C4C(=CC)C(C3)CC5)C(=O)C

Canonical_SMILES C/C=C/1[C@@H]2CC[N@@H+]3[C@H]1[C@]1([C@@H](C2)N(c2c1cccc2OC)C(=O)C)CC3

InChI 1/C21H26N2O2/c1-4-15-14-8-10-22-11-9-21(20(15)22)16-6-5-7-17(25-3)19(16)23(13(2)24)18(21)12-14/h4-7,14,18,20H,8-12H2,1-3H3/p+1/fC21H27N2O2/h22H/q+1

InChI_3D 1S/C21H26N2O2/c1-4-15-14-8-10-22-11-9-21(20(15)22)16-6-5-7-17(25-3)19(16)23(13(2)24)18(21)12-14/h4-7,14,18,20H,8-12H2,1-3H3/p+1/b15-4+/t14-,18-,20-,21-/m1/s1

AuxInfo 1/1/N:19,20,21,8,1,2,3,10,11,13,14,12,9,15,7,4,6,17,5,16,18,23,22,24,25/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;w7;;;;;s10;s11;s7s10s12;s7;s12;s4s11s16s17;s8;s9;;s5s9s17;s13s14s16;d9;s6s21;s1;s2;s3;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1,1.7321,0;1.5,.866,0;.698,5.8447,0;1.6857,5.6883,0;2.9734,3.2239,0;-.0381,9.1628,0;.8396,8.3172,0;.6564,4.2586,0;-.6258,8.3538,0;-.1604,8.3172,0;.0687,5.0676,0;.3396,6.7783,0;.5,3.2709,0;1.1486,7.3661,0;2.315,6.4655,0;3.1813,4.202,0;3,0,0;1.309,2.6831,0;-.4694,7.3661,0;3.7165,2.5548,0;2.5,.866,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;1.8648,5.2215,0;-.5049,9.342,0;.0142,9.6601,0;.7873,8.8144,0;1.3287,8.4211,0;.9711,4.6472,0;1.1132,4.0552,0;-1.0826,8.1504,0;-.9405,8.7424,0;-.6495,8.4211,0;-.1081,8.8144,0;-.1926,4.6413,0;.0249,6.3898,0;.0737,3.5321,0;2.7036,6.1508,0;1.9264,6.7801,0;2.6296,6.854,0;3.6704,4.0981,0;2.6922,4.306,0;3.2852,4.6911,0;3.433,.25,0;2.567,-.25,0;3.25,-.433,0;-.8957,7.1049,0;

Duplicates ChEBI2888_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2888_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2888_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2888_p7.sdf

Formula	C₂₁H₂₇N₂O₂
MW	339.46
InChIKey	CCNTUVFHVFQEJI-POWQEDPXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	3.3294
PSA	33.98
MR	106.846
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.88536
PM7_Total_Energy_ev	-3899.93012
PM7_Electronic_Energy_ev	-35862.11947
PM7_Dipole_Debye	15.51739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.231
PM7_LUMO_Energy_ev	-3.568
PM7_COSMO_Area_square_ang	335.43
PM7_COSMO_Volue_cubic_ang	421.99
PM7_Electron_Affinity_ev	3.568
PM7_Ionization_Energy_ev	11.231
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-7.3995
PM7_Electronigativity_ev	7.3995
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	7.145060713819653
OPENEYE_Name	1-[(1~{R},9~{R},11~{R},14~{S},17~{R},18~{E})-18-ethylidene-6-methoxy-8-aza-14-azoniapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2(7),3,5-trien-8-yl]ethanone
SMILES	c1cc2c(c(c1)OC)N(C3C24CC[NH+]5C4C(=CC)C(C3)CC5)C(=O)C
Canonical_SMILES	C/C=C/1[C@@H]2CC[N@@H+]3[C@H]1[C@]1([C@@H](C2)N(c2c1cccc2OC)C(=O)C)CC3
InChI	1/C21H26N2O2/c1-4-15-14-8-10-22-11-9-21(20(15)22)16-6-5-7-17(25-3)19(16)23(13(2)24)18(21)12-14/h4-7,14,18,20H,8-12H2,1-3H3/p+1/fC21H27N2O2/h22H/q+1
InChI_3D	1S/C21H26N2O2/c1-4-15-14-8-10-22-11-9-21(20(15)22)16-6-5-7-17(25-3)19(16)23(13(2)24)18(21)12-14/h4-7,14,18,20H,8-12H2,1-3H3/p+1/b15-4+/t14-,18-,20-,21-/m1/s1
AuxInfo	1/1/N:19,20,21,8,1,2,3,10,11,13,14,12,9,15,7,4,6,17,5,16,18,23,22,24,25/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;w7;;;;;s10;s11;s7s10s12;s7;s12;s4s11s16s17;s8;s9;;s5s9s17;s13s14s16;d9;s6s21;s1;s2;s3;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1,1.7321,0;1.5,.866,0;.698,5.8447,0;1.6857,5.6883,0;2.9734,3.2239,0;-.0381,9.1628,0;.8396,8.3172,0;.6564,4.2586,0;-.6258,8.3538,0;-.1604,8.3172,0;.0687,5.0676,0;.3396,6.7783,0;.5,3.2709,0;1.1486,7.3661,0;2.315,6.4655,0;3.1813,4.202,0;3,0,0;1.309,2.6831,0;-.4694,7.3661,0;3.7165,2.5548,0;2.5,.866,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;1.8648,5.2215,0;-.5049,9.342,0;.0142,9.6601,0;.7873,8.8144,0;1.3287,8.4211,0;.9711,4.6472,0;1.1132,4.0552,0;-1.0826,8.1504,0;-.9405,8.7424,0;-.6495,8.4211,0;-.1081,8.8144,0;-.1926,4.6413,0;.0249,6.3898,0;.0737,3.5321,0;2.7036,6.1508,0;1.9264,6.7801,0;2.6296,6.854,0;3.6704,4.0981,0;2.6922,4.306,0;3.2852,4.6911,0;3.433,.25,0;2.567,-.25,0;3.25,-.433,0;-.8957,7.1049,0;
Duplicates	ChEBI2888_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2888_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2888_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2888_p7.sdf