CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6556_p0 (2897)

Formula C₃₀H₄₉N₃O

MW 467.74

InChIKey ZGALAVFQYJOLRQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.18

logP 4.967

PSA 35.91

MR 154.473

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.35427

PM7_Total_Energy_ev -5202.14556

PM7_Electronic_Energy_ev -58113.17406

PM7_Dipole_Debye 7.63238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.598

PM7_LUMO_Energy_ev 1.354

PM7_COSMO_Area_square_ang 473.38

PM7_COSMO_Volue_cubic_ang 622.13

PM7_Electron_Affinity_ev -1.354

PM7_Ionization_Energy_ev 8.598

PM7_Energy_Gap_ev 9.952

PM7_Global_Hardness_ev 4.976

PM7_Global_Softness_ev 0.20096463022508038

PM7_Chemical_Potential_ev -3.622

PM7_Electronigativity_ev 3.622

PM7_Back_Donation_Energy_ev -1.244

PM7_Electrophilicity_ev 1.3182158360128617

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-6,14-diazatetracyclo[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(CC4N(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]3CN4C)[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

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/t18-,19+,21-,22+,23-,24+,25-,26+,27-,29+,30-/m1/s1

AuxInfo 1/0/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/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.9884,-4.6791,0;2.6154,2.5125,0;4.9194,-5.044,0;3.4805,-.0073,0;2.2563,-4.6798,0;2.6039,-.5053,0;2.2559,-3.6798,0;3.6544,-6.7516,0;6.2118,-6.0737,0;;6.0832,-7.801,0;.8707,1.5185,0;3.4848,1.0014,0;3.5257,-8.4789,0;3.1226,-5.1794,0;5.2146,-5.9994,0;1.7371,0,0;3.0914,-7.5781,0;4.6516,-6.8259,0;6.6461,-6.9745,0;0,1.0089,0;.8707,-.4993,0;1.7414,1.0089,0;5.0859,-7.7267,0;3.1217,-3.1794,0;3.4829,3.01,0;8.0665,-5.9523,0;-.605,2.651,0;4.9573,-9.4539,0;1.9962,-1.8394,0;3.9879,-3.6791,0;2.6125,1.5125,0;4.523,-8.5532,0;1.7508,3.015,0;4.9937,-4.5495,0;5.418,-5.0064,0;3.9733,.077,0;3.6487,-.4782,0;2.0855,-5.1498,0;1.7639,-4.5932,0;2.923,-.8903,0;2.2806,-.8867,0;1.7635,-3.7669,0;2.0846,-3.2101,0;3.1986,-6.5462,0;3.7776,-6.267,0;6.1618,-5.5762,0;6.6931,-5.9381,0;-.1701,-.4702,0;-.4925,.0863,0;6.539,-8.0064,0;5.96,-8.2856,0;.5486,1.9009,0;1.1928,1.9009,0;3.6585,1.4703,0;3.9768,.9121,0;3.5757,-8.9764,0;3.0445,-8.6145,0;3.0483,-5.6739,0;4.7201,-5.9251,0;1.3047,.2511,0;2.8413,-7.1452,0;4.3702,-7.2392,0;7.0042,-7.3234,0;-.4922,.9211,0;.55,-.8829,0;2.174,.7581,0;5.3674,-7.3134,0;3.4429,-2.7963,0;3.7316,2.5762,0;3.9166,3.2587,0;3.2342,3.4437,0;7.7745,-5.5464,0;8.3586,-6.3581,0;8.4724,-5.6602,0;-.1359,2.8238,0;-.7779,3.1202,0;-1.0742,2.4781,0;4.5069,-9.6711,0;5.4076,-9.2368,0;5.1744,-9.9043,0;1.6133,-2.1609,0;2.3791,-1.5178,0;

Duplicates ChEBI6556_p0;ChEBI181356_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6556_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6556_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6556_p0.sdf

Formula	C₃₀H₄₉N₃O
MW	467.74
InChIKey	ZGALAVFQYJOLRQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.18
logP	4.967
PSA	35.91
MR	154.473
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.35427
PM7_Total_Energy_ev	-5202.14556
PM7_Electronic_Energy_ev	-58113.17406
PM7_Dipole_Debye	7.63238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.598
PM7_LUMO_Energy_ev	1.354
PM7_COSMO_Area_square_ang	473.38
PM7_COSMO_Volue_cubic_ang	622.13
PM7_Electron_Affinity_ev	-1.354
PM7_Ionization_Energy_ev	8.598
PM7_Energy_Gap_ev	9.952
PM7_Global_Hardness_ev	4.976
PM7_Global_Softness_ev	0.20096463022508038
PM7_Chemical_Potential_ev	-3.622
PM7_Electronigativity_ev	3.622
PM7_Back_Donation_Energy_ev	-1.244
PM7_Electrophilicity_ev	1.3182158360128617
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-6,14-diazatetracyclo[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(CC4N(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]3CN4C)[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
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/t18-,19+,21-,22+,23-,24+,25-,26+,27-,29+,30-/m1/s1
AuxInfo	1/0/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/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.9884,-4.6791,0;2.6154,2.5125,0;4.9194,-5.044,0;3.4805,-.0073,0;2.2563,-4.6798,0;2.6039,-.5053,0;2.2559,-3.6798,0;3.6544,-6.7516,0;6.2118,-6.0737,0;;6.0832,-7.801,0;.8707,1.5185,0;3.4848,1.0014,0;3.5257,-8.4789,0;3.1226,-5.1794,0;5.2146,-5.9994,0;1.7371,0,0;3.0914,-7.5781,0;4.6516,-6.8259,0;6.6461,-6.9745,0;0,1.0089,0;.8707,-.4993,0;1.7414,1.0089,0;5.0859,-7.7267,0;3.1217,-3.1794,0;3.4829,3.01,0;8.0665,-5.9523,0;-.605,2.651,0;4.9573,-9.4539,0;1.9962,-1.8394,0;3.9879,-3.6791,0;2.6125,1.5125,0;4.523,-8.5532,0;1.7508,3.015,0;4.9937,-4.5495,0;5.418,-5.0064,0;3.9733,.077,0;3.6487,-.4782,0;2.0855,-5.1498,0;1.7639,-4.5932,0;2.923,-.8903,0;2.2806,-.8867,0;1.7635,-3.7669,0;2.0846,-3.2101,0;3.1986,-6.5462,0;3.7776,-6.267,0;6.1618,-5.5762,0;6.6931,-5.9381,0;-.1701,-.4702,0;-.4925,.0863,0;6.539,-8.0064,0;5.96,-8.2856,0;.5486,1.9009,0;1.1928,1.9009,0;3.6585,1.4703,0;3.9768,.9121,0;3.5757,-8.9764,0;3.0445,-8.6145,0;3.0483,-5.6739,0;4.7201,-5.9251,0;1.3047,.2511,0;2.8413,-7.1452,0;4.3702,-7.2392,0;7.0042,-7.3234,0;-.4922,.9211,0;.55,-.8829,0;2.174,.7581,0;5.3674,-7.3134,0;3.4429,-2.7963,0;3.7316,2.5762,0;3.9166,3.2587,0;3.2342,3.4437,0;7.7745,-5.5464,0;8.3586,-6.3581,0;8.4724,-5.6602,0;-.1359,2.8238,0;-.7779,3.1202,0;-1.0742,2.4781,0;4.5069,-9.6711,0;5.4076,-9.2368,0;5.1744,-9.9043,0;1.6133,-2.1609,0;2.3791,-1.5178,0;
Duplicates	ChEBI6556_p0;ChEBI181356_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6556_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6556_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6556_p0.sdf