CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182879_t1 (97811)

Formula C₂₁H₂₄N₂O₄

MW 368.43

InChIKey NKOJIIURSHEGSJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 6

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 3.2899

PSA 58.85

MR 108.716

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.96189

PM7_Total_Energy_ev -4453.59308

PM7_Electronic_Energy_ev -40391.88161

PM7_Dipole_Debye 3.20454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.377

PM7_LUMO_Energy_ev -0.111

PM7_COSMO_Area_square_ang 337.54

PM7_COSMO_Volue_cubic_ang 420.26

PM7_Electron_Affinity_ev 0.111

PM7_Ionization_Energy_ev 8.377

PM7_Energy_Gap_ev 8.266

PM7_Global_Hardness_ev 4.133

PM7_Global_Softness_ev 0.24195499637067505

PM7_Chemical_Potential_ev -4.244

PM7_Electronigativity_ev 4.244

PM7_Back_Donation_Energy_ev -1.03325

PM7_Electrophilicity_ev 2.1789905637551414

OPENEYE_Name (1~{S},8~{S},16~{S},17~{S})-11,12-dimethoxy-5-oxo-5$l^{5},15-diazahexacyclo[13.4.2.0^{1,16}.0^{5,16}.0^{8,17}.0^{9,14}]henicosa-3,9,11,13-tetraen-21-one

SMILES c1c2c(cc(c1OC)OC)N3C(=O)CC45C36C(C2CCN6(=O)C=CC4)CC5

Canonical_SMILES COc1cc2c(cc1OC)[C@H]1CC[N+]3(=O)[C@@]45N2C(=O)C[C@@]5(CC=C3)CC[C@@H]14

InChI 1/C21H24N2O4/c1-26-17-10-14-13-5-9-23(25)8-3-6-20-7-4-15(13)21(20,23)22(19(24)12-20)16(14)11-18(17)27-2/h3,8,10-11,13,15H,4-7,9,12H2,1-2H3

InChI_3D 1S/C21H24N2O4/c1-26-17-10-14-13-5-9-23(25)8-3-6-20-7-4-15(13)21(20,23)22(19(24)12-20)16(14)11-18(17)27-2/h3,8,10-11,13,15H,4-7,9,12H2,1-2H3/q+1/t13-,15+,20-,21+/m1/s1

AuxInfo 1/0/N:20,21,7,12,14,8,13,10,15,1,2,11,16,3,17,4,5,6,9,18,19,22,23,25,24,26,27/rA:51cCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;;d7;s9;;s12;;s14;s3s14;s12s16;s8s11s13;s17s18;;;s4s9s19;s10s15s19;d23;d9;s5s20;s6s21;s1;s2;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-3.4563,-3.0139,0;-2.7872,-3.757,0;-.191,-3.5491,0;-3.1473,-2.0628,0;-1,-4.1369,0;-2.1622,.1404,0;-2.9712,-.4474,0;-1.3737,-.1872,0;-2.1168,-.8563,0;-.375,-.2395,0;-1.3532,-.4474,0;-1.809,-3.5491,0;-1.6622,-1.3985,0;2.5,.866,0;3,-1.7321,0;-.5,-2.5981,0;-2.1691,-1.8549,0;-1.5,-2.5981,0;.7601,-3.8582,0;1.5,.866,0;2.5,-.866,0;-.25,.433,0;1.25,-2.1651,0;-3.9454,-3.1179,0;-2.5999,-4.2206,0;-3.2112,-4.022,0;-3.4818,-1.6913,0;-.6654,-4.5085,0;-1.3346,-4.5085,0;-2.4968,.5119,0;-1.8276,.5119,0;-3.428,-.6508,0;-3.2212,-.0144,0;-1.793,.0851,0;-1.2191,.2884,0;-2.6059,-.9603,0;-2.3438,-.4108,0;-.1598,.2118,0;-1.0186,-.819,0;2.5,.366,0;2.5,1.366,0;3,.866,0;2.567,-1.9821,0;3.433,-1.4821,0;3.25,-2.1651,0;

Duplicates ChEBI182879_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182879_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182879_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182879_t1.sdf

Formula	C₂₁H₂₄N₂O₄
MW	368.43
InChIKey	NKOJIIURSHEGSJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	6
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	3.2899
PSA	58.85
MR	108.716
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.96189
PM7_Total_Energy_ev	-4453.59308
PM7_Electronic_Energy_ev	-40391.88161
PM7_Dipole_Debye	3.20454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.377
PM7_LUMO_Energy_ev	-0.111
PM7_COSMO_Area_square_ang	337.54
PM7_COSMO_Volue_cubic_ang	420.26
PM7_Electron_Affinity_ev	0.111
PM7_Ionization_Energy_ev	8.377
PM7_Energy_Gap_ev	8.266
PM7_Global_Hardness_ev	4.133
PM7_Global_Softness_ev	0.24195499637067505
PM7_Chemical_Potential_ev	-4.244
PM7_Electronigativity_ev	4.244
PM7_Back_Donation_Energy_ev	-1.03325
PM7_Electrophilicity_ev	2.1789905637551414
OPENEYE_Name	(1~{S},8~{S},16~{S},17~{S})-11,12-dimethoxy-5-oxo-5$l^{5},15-diazahexacyclo[13.4.2.0^{1,16}.0^{5,16}.0^{8,17}.0^{9,14}]henicosa-3,9,11,13-tetraen-21-one
SMILES	c1c2c(cc(c1OC)OC)N3C(=O)CC45C36C(C2CCN6(=O)C=CC4)CC5
Canonical_SMILES	COc1cc2c(cc1OC)[C@H]1CC[N+]3(=O)[C@@]45N2C(=O)C[C@@]5(CC=C3)CC[C@@H]14
InChI	1/C21H24N2O4/c1-26-17-10-14-13-5-9-23(25)8-3-6-20-7-4-15(13)21(20,23)22(19(24)12-20)16(14)11-18(17)27-2/h3,8,10-11,13,15H,4-7,9,12H2,1-2H3
InChI_3D	1S/C21H24N2O4/c1-26-17-10-14-13-5-9-23(25)8-3-6-20-7-4-15(13)21(20,23)22(19(24)12-20)16(14)11-18(17)27-2/h3,8,10-11,13,15H,4-7,9,12H2,1-2H3/q+1/t13-,15+,20-,21+/m1/s1
AuxInfo	1/0/N:20,21,7,12,14,8,13,10,15,1,2,11,16,3,17,4,5,6,9,18,19,22,23,25,24,26,27/rA:51cCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;;d7;s9;;s12;;s14;s3s14;s12s16;s8s11s13;s17s18;;;s4s9s19;s10s15s19;d23;d9;s5s20;s6s21;s1;s2;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-3.4563,-3.0139,0;-2.7872,-3.757,0;-.191,-3.5491,0;-3.1473,-2.0628,0;-1,-4.1369,0;-2.1622,.1404,0;-2.9712,-.4474,0;-1.3737,-.1872,0;-2.1168,-.8563,0;-.375,-.2395,0;-1.3532,-.4474,0;-1.809,-3.5491,0;-1.6622,-1.3985,0;2.5,.866,0;3,-1.7321,0;-.5,-2.5981,0;-2.1691,-1.8549,0;-1.5,-2.5981,0;.7601,-3.8582,0;1.5,.866,0;2.5,-.866,0;-.25,.433,0;1.25,-2.1651,0;-3.9454,-3.1179,0;-2.5999,-4.2206,0;-3.2112,-4.022,0;-3.4818,-1.6913,0;-.6654,-4.5085,0;-1.3346,-4.5085,0;-2.4968,.5119,0;-1.8276,.5119,0;-3.428,-.6508,0;-3.2212,-.0144,0;-1.793,.0851,0;-1.2191,.2884,0;-2.6059,-.9603,0;-2.3438,-.4108,0;-.1598,.2118,0;-1.0186,-.819,0;2.5,.366,0;2.5,1.366,0;3,.866,0;2.567,-1.9821,0;3.433,-1.4821,0;3.25,-2.1651,0;
Duplicates	ChEBI182879_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182879_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182879_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182879_t1.sdf