CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6556_p7 (2898)

Formula C₃₀H₅₀N₃O

MW 468.74

InChIKey ZGALAVFQYJOLRQ-OAWWKVBONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 11

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 1

XLogP3 0

XLogP 5.18

logP 5.1812

PSA 37.11

MR 155.436

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.58102

PM7_Total_Energy_ev -5209.73267

PM7_Electronic_Energy_ev -58622.49769

PM7_Dipole_Debye 28.03935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.389

PM7_LUMO_Energy_ev -3.489

PM7_COSMO_Area_square_ang 476.11

PM7_COSMO_Volue_cubic_ang 625.26

PM7_Electron_Affinity_ev 3.489

PM7_Ionization_Energy_ev 10.389

PM7_Energy_Gap_ev 6.9

PM7_Global_Hardness_ev 3.45

PM7_Global_Softness_ev 0.2898550724637681

PM7_Chemical_Potential_ev -6.939

PM7_Electronigativity_ev 6.939

PM7_Back_Donation_Energy_ev -0.8625

PM7_Electrophilicity_ev 6.9782204347826085

OPENEYE_Name 1-[(4~{a}~{S},5~{R},7~{S},8~{a}~{R})-5-[[(1~{S},2~{R},5~{S},9~{S},11~{R},13~{S},14~{S},17~{R})-11,14-dimethyl-6-aza-14-azoniatetracyclo[7.6.2.0^{2,7}.0^{13,17}]heptadec-6-en-5-yl]methyl]-7-methyl-3,4,4~{a},5,6,7,8,8~{a}-octahydro-2~{H}-quinolin-1-yl]ethanone

SMILES C12=NC(CCC1C3CC4C(C2)CC(CC4[NH+](C3)C)C)CC5CC(CC6C5CCCN6C(=O)C)C

Canonical_SMILES C[C@H]1C[C@H](C[C@@H]2CC[C@H]3C(=N2)C[C@@H]2C[C@@H](C)C[C@H]4[C@@H]2C[C@@H]3C[N@@H+]4C)[C@H]2[C@@H](C1)N(CCC2)C(=O)C

InChI 1/C30H49N3O/c1-18-11-22-16-28-25(23-15-27(22)29(12-18)32(4)17-23)8-7-24(31-28)14-21-10-19(2)13-30-26(21)6-5-9-33(30)20(3)34/h18-19,21-27,29-30H,5-17H2,1-4H3/p+1/fC30H50N3O/h32H/q+1

InChI_3D 1S/C30H49N3O/c1-18-11-22-16-28-25(23-15-27(22)29(12-18)32(4)17-23)8-7-24(31-28)14-21-10-19(2)13-30-26(21)6-5-9-33(30)20(3)34/h18-19,21-27,29-30H,5-17H2,1-4H3/p+1/t18-,19+,21-,22+,23-,24+,25-,26+,27-,29+,30-/m1/s1

AuxInfo 1/1/N:27,28,26,29,4,6,7,5,13,10,9,11,12,30,8,3,14,20,21,2,22,16,18,25,15,17,19,1,24,23,31,33,32,34/F:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s4;s5;;;;;;s4;;s1s5;s3s9;s6;s8s14s15;s8s16;s9s11;s10s12;s10s17;s12s17;s11s19;s7;s2;s20;s21;;s22s25;d1s25;s2s13s23;s14s24s29;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s33;/rC:3.506,-4.1047,0;2.6154,2.5125,0;4.437,-4.4697,0;3.4805,-.0073,0;1.774,-4.1055,0;2.6039,-.5053,0;1.7735,-3.1055,0;3.172,-6.1773,0;5.7295,-5.4994,0;;5.6008,-7.2266,0;.8707,1.5185,0;3.4848,1.0014,0;3.0434,-7.9046,0;2.6402,-4.6051,0;4.7322,-5.4251,0;1.7371,0,0;2.6091,-7.0038,0;4.1693,-6.2516,0;6.1638,-6.4002,0;0,1.0089,0;.8707,-.4993,0;1.7414,1.0089,0;4.6036,-7.1524,0;2.6393,-2.6051,0;3.4829,3.01,0;7.5842,-5.378,0;-.605,2.651,0;3.6096,-9.6749,0;1.5138,-1.2651,0;3.5056,-3.1047,0;2.6125,1.5125,0;4.0406,-7.9789,0;1.7508,3.015,0;4.5113,-3.9752,0;4.9356,-4.4321,0;3.9733,.077,0;3.6487,-.4782,0;1.6032,-4.5754,0;1.2815,-4.0189,0;2.923,-.8903,0;2.2806,-.8867,0;1.2811,-3.1926,0;1.6023,-2.6357,0;2.7162,-5.9719,0;3.2952,-5.6927,0;5.6795,-5.0019,0;6.2107,-5.3637,0;-.1701,-.4702,0;-.4925,.0863,0;6.0567,-7.4321,0;5.4776,-7.7112,0;.5486,1.9009,0;1.1928,1.9009,0;3.6585,1.4703,0;3.9768,.9121,0;3.0934,-8.4021,0;2.5621,-8.0402,0;2.5659,-5.0996,0;4.2378,-5.3508,0;1.3047,.2511,0;2.3589,-6.5709,0;3.8878,-6.6648,0;6.5218,-6.7491,0;-.4922,.9211,0;.55,-.8829,0;2.174,.7581,0;4.885,-6.7391,0;2.9605,-2.222,0;3.7316,2.5762,0;3.9166,3.2587,0;3.2342,3.4437,0;7.2921,-4.9721,0;7.8762,-5.7838,0;7.99,-5.0859,0;-.1359,2.8238,0;-.7779,3.1202,0;-1.0742,2.4781,0;4.0942,-9.7981,0;3.4864,-10.1595,0;3.125,-9.5518,0;1.131,-1.5866,0;1.8967,-.9435,0;4.4965,-8.1843,0;

Duplicates ChEBI6556_p7;ChEBI181356_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6556_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6556_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6556_p7.sdf

Formula	C₃₀H₅₀N₃O
MW	468.74
InChIKey	ZGALAVFQYJOLRQ-OAWWKVBONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	11
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	1
XLogP3	0
XLogP	5.18
logP	5.1812
PSA	37.11
MR	155.436
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.58102
PM7_Total_Energy_ev	-5209.73267
PM7_Electronic_Energy_ev	-58622.49769
PM7_Dipole_Debye	28.03935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.389
PM7_LUMO_Energy_ev	-3.489
PM7_COSMO_Area_square_ang	476.11
PM7_COSMO_Volue_cubic_ang	625.26
PM7_Electron_Affinity_ev	3.489
PM7_Ionization_Energy_ev	10.389
PM7_Energy_Gap_ev	6.9
PM7_Global_Hardness_ev	3.45
PM7_Global_Softness_ev	0.2898550724637681
PM7_Chemical_Potential_ev	-6.939
PM7_Electronigativity_ev	6.939
PM7_Back_Donation_Energy_ev	-0.8625
PM7_Electrophilicity_ev	6.9782204347826085
OPENEYE_Name	1-[(4~{a}~{S},5~{R},7~{S},8~{a}~{R})-5-[[(1~{S},2~{R},5~{S},9~{S},11~{R},13~{S},14~{S},17~{R})-11,14-dimethyl-6-aza-14-azoniatetracyclo[7.6.2.0^{2,7}.0^{13,17}]heptadec-6-en-5-yl]methyl]-7-methyl-3,4,4~{a},5,6,7,8,8~{a}-octahydro-2~{H}-quinolin-1-yl]ethanone
SMILES	C12=NC(CCC1C3CC4C(C2)CC(CC4[NH+](C3)C)C)CC5CC(CC6C5CCCN6C(=O)C)C
Canonical_SMILES	C[C@H]1C[C@H](C[C@@H]2CC[C@H]3C(=N2)C[C@@H]2C[C@@H](C)C[C@H]4[C@@H]2C[C@@H]3C[N@@H+]4C)[C@H]2[C@@H](C1)N(CCC2)C(=O)C
InChI	1/C30H49N3O/c1-18-11-22-16-28-25(23-15-27(22)29(12-18)32(4)17-23)8-7-24(31-28)14-21-10-19(2)13-30-26(21)6-5-9-33(30)20(3)34/h18-19,21-27,29-30H,5-17H2,1-4H3/p+1/fC30H50N3O/h32H/q+1
InChI_3D	1S/C30H49N3O/c1-18-11-22-16-28-25(23-15-27(22)29(12-18)32(4)17-23)8-7-24(31-28)14-21-10-19(2)13-30-26(21)6-5-9-33(30)20(3)34/h18-19,21-27,29-30H,5-17H2,1-4H3/p+1/t18-,19+,21-,22+,23-,24+,25-,26+,27-,29+,30-/m1/s1
AuxInfo	1/1/N:27,28,26,29,4,6,7,5,13,10,9,11,12,30,8,3,14,20,21,2,22,16,18,25,15,17,19,1,24,23,31,33,32,34/F:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s4;s5;;;;;;s4;;s1s5;s3s9;s6;s8s14s15;s8s16;s9s11;s10s12;s10s17;s12s17;s11s19;s7;s2;s20;s21;;s22s25;d1s25;s2s13s23;s14s24s29;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s33;/rC:3.506,-4.1047,0;2.6154,2.5125,0;4.437,-4.4697,0;3.4805,-.0073,0;1.774,-4.1055,0;2.6039,-.5053,0;1.7735,-3.1055,0;3.172,-6.1773,0;5.7295,-5.4994,0;;5.6008,-7.2266,0;.8707,1.5185,0;3.4848,1.0014,0;3.0434,-7.9046,0;2.6402,-4.6051,0;4.7322,-5.4251,0;1.7371,0,0;2.6091,-7.0038,0;4.1693,-6.2516,0;6.1638,-6.4002,0;0,1.0089,0;.8707,-.4993,0;1.7414,1.0089,0;4.6036,-7.1524,0;2.6393,-2.6051,0;3.4829,3.01,0;7.5842,-5.378,0;-.605,2.651,0;3.6096,-9.6749,0;1.5138,-1.2651,0;3.5056,-3.1047,0;2.6125,1.5125,0;4.0406,-7.9789,0;1.7508,3.015,0;4.5113,-3.9752,0;4.9356,-4.4321,0;3.9733,.077,0;3.6487,-.4782,0;1.6032,-4.5754,0;1.2815,-4.0189,0;2.923,-.8903,0;2.2806,-.8867,0;1.2811,-3.1926,0;1.6023,-2.6357,0;2.7162,-5.9719,0;3.2952,-5.6927,0;5.6795,-5.0019,0;6.2107,-5.3637,0;-.1701,-.4702,0;-.4925,.0863,0;6.0567,-7.4321,0;5.4776,-7.7112,0;.5486,1.9009,0;1.1928,1.9009,0;3.6585,1.4703,0;3.9768,.9121,0;3.0934,-8.4021,0;2.5621,-8.0402,0;2.5659,-5.0996,0;4.2378,-5.3508,0;1.3047,.2511,0;2.3589,-6.5709,0;3.8878,-6.6648,0;6.5218,-6.7491,0;-.4922,.9211,0;.55,-.8829,0;2.174,.7581,0;4.885,-6.7391,0;2.9605,-2.222,0;3.7316,2.5762,0;3.9166,3.2587,0;3.2342,3.4437,0;7.2921,-4.9721,0;7.8762,-5.7838,0;7.99,-5.0859,0;-.1359,2.8238,0;-.7779,3.1202,0;-1.0742,2.4781,0;4.0942,-9.7981,0;3.4864,-10.1595,0;3.125,-9.5518,0;1.131,-1.5866,0;1.8967,-.9435,0;4.4965,-8.1843,0;
Duplicates	ChEBI6556_p7;ChEBI181356_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6556_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6556_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6556_p7.sdf