CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181729_p0_t0 (97159)

Formula C₂₃H₂₆N₂O₄

MW 394.47

InChIKey YBXUUELSZBVEKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.8387

PSA 67.87

MR 115.354

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.97038

PM7_Total_Energy_ev -4728.9824

PM7_Electronic_Energy_ev -44433.19258

PM7_Dipole_Debye 3.0183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.286

PM7_LUMO_Energy_ev -0.252

PM7_COSMO_Area_square_ang 366.87

PM7_COSMO_Volue_cubic_ang 473.89

PM7_Electron_Affinity_ev 0.252

PM7_Ionization_Energy_ev 8.286

PM7_Energy_Gap_ev 8.034

PM7_Global_Hardness_ev 4.017

PM7_Global_Softness_ev 0.24894199651481205

PM7_Chemical_Potential_ev -4.269

PM7_Electronigativity_ev 4.269

PM7_Back_Donation_Energy_ev -1.00425

PM7_Electrophilicity_ev 2.2684044062733384

OPENEYE_Name methyl (1~{R},12~{S},16~{R},19~{R})-12-[(1~{R})-1-acetoxyethyl]-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

SMILES c1ccc2c(c1)C34C(=C(CC5(C3N(CC=C5)CC4)C(C)OC(=O)C)C(=O)OC)N2

Canonical_SMILES COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@](C1)(C=CCN2CC4)[C@H](OC(=O)C)C)cccc3

InChI 1/C23H26N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-9,14,21,24H,10-13H2,1-3H3

InChI_3D 1S/C23H26N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-9,14,21,24H,10-13H2,1-3H3/t14-,21+,22+,23+/m1/s1

AuxInfo 1/0/N:21,20,22,1,2,7,3,4,8,15,13,16,14,23,12,9,5,6,10,11,17,19,18,24,25,27,26,28,29/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;d9;s9;;s7;s9;;s15;;s5s10s15s17;s8s14s17;s12;;;s19s21;s6s10;s13s16s17;d11;d12;s11s22;s12s23;s1;s2;s3;s4;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:-1.0042,-.1,0;;-1.4224,-1.0206,0;.586,-.8206,0;-.8314,-1.8352,0;.1728,-1.7353,0;-3.669,-4.3204,0;-2.8021,-4.8268,0;-.1877,-4.3353,0;-.1823,-3.3314,0;.6748,-4.8413,0;-3.438,-6.9339,0;-3.6639,-3.3108,0;-1.0622,-4.8302,0;-1.3184,-1.8372,0;-2.532,-1.827,0;-1.9194,-3.3196,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-4.438,-6.929,0;-1.9387,-7.0752,0;1.5303,-6.3474,0;-1.9338,-6.0752,0;.5732,-2.6641,0;-2.7918,-2.8076,0;1.5443,-4.3474,0;-2.9423,-7.8023,0;.6678,-5.8413,0;-2.9338,-6.0703,0;-1.2955,.3064,0;.2065,.4554,0;-1.9199,-1.0708,0;1.0836,-.7717,0;-4.1033,-4.5682,0;-2.8044,-5.3268,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-.7438,-5.2157,0;-1.3862,-5.211,0;-1.36,-1.3389,0;-.826,-1.7502,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-1.4873,-3.5711,0;-4.4405,-7.429,0;-4.4356,-6.429,0;-4.938,-6.9266,0;-2.4387,-7.0727,0;-1.4387,-7.0776,0;-1.9412,-7.5752,0;1.2773,-6.7786,0;1.7833,-5.9161,0;1.9616,-6.6004,0;-1.4338,-6.0776,0;1.0611,-2.7733,0;

Duplicates ChEBI181729_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181729_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181729_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181729_p0_t0.sdf

Formula	C₂₃H₂₆N₂O₄
MW	394.47
InChIKey	YBXUUELSZBVEKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.8387
PSA	67.87
MR	115.354
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.97038
PM7_Total_Energy_ev	-4728.9824
PM7_Electronic_Energy_ev	-44433.19258
PM7_Dipole_Debye	3.0183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.286
PM7_LUMO_Energy_ev	-0.252
PM7_COSMO_Area_square_ang	366.87
PM7_COSMO_Volue_cubic_ang	473.89
PM7_Electron_Affinity_ev	0.252
PM7_Ionization_Energy_ev	8.286
PM7_Energy_Gap_ev	8.034
PM7_Global_Hardness_ev	4.017
PM7_Global_Softness_ev	0.24894199651481205
PM7_Chemical_Potential_ev	-4.269
PM7_Electronigativity_ev	4.269
PM7_Back_Donation_Energy_ev	-1.00425
PM7_Electrophilicity_ev	2.2684044062733384
OPENEYE_Name	methyl (1~{R},12~{S},16~{R},19~{R})-12-[(1~{R})-1-acetoxyethyl]-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
SMILES	c1ccc2c(c1)C34C(=C(CC5(C3N(CC=C5)CC4)C(C)OC(=O)C)C(=O)OC)N2
Canonical_SMILES	COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@](C1)(C=CCN2CC4)[C@H](OC(=O)C)C)cccc3
InChI	1/C23H26N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-9,14,21,24H,10-13H2,1-3H3
InChI_3D	1S/C23H26N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-9,14,21,24H,10-13H2,1-3H3/t14-,21+,22+,23+/m1/s1
AuxInfo	1/0/N:21,20,22,1,2,7,3,4,8,15,13,16,14,23,12,9,5,6,10,11,17,19,18,24,25,27,26,28,29/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;d9;s9;;s7;s9;;s15;;s5s10s15s17;s8s14s17;s12;;;s19s21;s6s10;s13s16s17;d11;d12;s11s22;s12s23;s1;s2;s3;s4;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:-1.0042,-.1,0;;-1.4224,-1.0206,0;.586,-.8206,0;-.8314,-1.8352,0;.1728,-1.7353,0;-3.669,-4.3204,0;-2.8021,-4.8268,0;-.1877,-4.3353,0;-.1823,-3.3314,0;.6748,-4.8413,0;-3.438,-6.9339,0;-3.6639,-3.3108,0;-1.0622,-4.8302,0;-1.3184,-1.8372,0;-2.532,-1.827,0;-1.9194,-3.3196,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-4.438,-6.929,0;-1.9387,-7.0752,0;1.5303,-6.3474,0;-1.9338,-6.0752,0;.5732,-2.6641,0;-2.7918,-2.8076,0;1.5443,-4.3474,0;-2.9423,-7.8023,0;.6678,-5.8413,0;-2.9338,-6.0703,0;-1.2955,.3064,0;.2065,.4554,0;-1.9199,-1.0708,0;1.0836,-.7717,0;-4.1033,-4.5682,0;-2.8044,-5.3268,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-.7438,-5.2157,0;-1.3862,-5.211,0;-1.36,-1.3389,0;-.826,-1.7502,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-1.4873,-3.5711,0;-4.4405,-7.429,0;-4.4356,-6.429,0;-4.938,-6.9266,0;-2.4387,-7.0727,0;-1.4387,-7.0776,0;-1.9412,-7.5752,0;1.2773,-6.7786,0;1.7833,-5.9161,0;1.9616,-6.6004,0;-1.4338,-6.0776,0;1.0611,-2.7733,0;
Duplicates	ChEBI181729_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181729_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181729_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181729_p0_t0.sdf