CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9240_p0 (4184)

Formula C₃₀H₄₉N₃O₂

MW 483.74

InChIKey DOAGKNAZGHOTJU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 4.7005

PSA 52.65

MR 154.417

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.02789

PM7_Total_Energy_ev -5497.52847

PM7_Electronic_Energy_ev -63147.85634

PM7_Dipole_Debye 2.80478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.29

PM7_LUMO_Energy_ev 0.713

PM7_COSMO_Area_square_ang 472.45

PM7_COSMO_Volue_cubic_ang 637.64

PM7_Electron_Affinity_ev -0.713

PM7_Ionization_Energy_ev 8.29

PM7_Energy_Gap_ev 9.003

PM7_Global_Hardness_ev 4.5015

PM7_Global_Softness_ev 0.22214817283127847

PM7_Chemical_Potential_ev -3.7885

PM7_Electronigativity_ev 3.7885

PM7_Back_Donation_Energy_ev -1.125375

PM7_Electrophilicity_ev 1.5942166222370322

OPENEYE_Name (1~{R},3~{S},4~{S},6~{R},6'~{R},8~{S},9~{R},11~{S})-6'-[[(4~{a}~{R},5~{R},7~{S},8~{a}~{S})-1-acetyl-7-methyl-3,4,4~{a},5,6,7,8,8~{a}-octahydro-2~{H}-quinolin-5-yl]methyl]-3,6-dimethyl-spiro[3-azatricyclo[6.2.2.0^{4,9}]dodecane-11,2'-piperidine]-3'-one

SMILES C1(=O)CCC(NC12CC3CC(CC4C3CC2CN4C)C)CC5CC(CC6C5CCCN6C(=O)C)C

Canonical_SMILES C[C@H]1C[C@H](C[C@H]2CCC(=O)[C@]3(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/C30H49N3O2/c1-18-10-21(25-6-5-9-33(20(3)34)28(25)13-18)14-24-7-8-29(35)30(31-24)16-22-11-19(2)12-27-26(22)15-23(30)17-32(27)4/h18-19,21-28,31H,5-17H2,1-4H3

InChI_3D 1S/C30H49N3O2/c1-18-10-21(25-6-5-9-33(20(3)34)28(25)13-18)14-24-7-8-29(35)30(31-24)16-22-11-19(2)12-27-26(22)15-23(30)17-32(27)4/h18-19,21-28,31H,5-17H2,1-4H3/t18-,19+,21+,22-,23+,24+,25+,26+,27-,28-,30-/m0/s1

AuxInfo 1/0/N:28,27,26,29,5,6,4,3,13,10,8,11,12,30,7,9,14,20,19,2,21,18,16,24,15,17,23,22,1,25,31,33,32,35,34/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;;;;;;;s5;;s6;s7s14;s7;s8s9s17;s8s11;s10s12;s10s15;s12s15;s11s17;s4;s1s9s16;s2;s19;s20;;s21s24;s24s25;s2s13s22;s14s23s29;d1;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;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;/rC:2.6402,-4.6051,0;2.6154,2.5125,0;3.506,-4.1047,0;3.5056,-3.1047,0;3.4805,-.0073,0;2.6039,-.5053,0;.9086,-5.6059,0;-.8243,-3.6067,0;.9077,-3.6059,0;;-1.6897,-5.1071,0;.8707,1.5185,0;3.4848,1.0014,0;2.6407,-5.6051,0;1.7371,0,0;1.7744,-5.1055,0;.0424,-5.1063,0;.0419,-4.1063,0;-1.6901,-4.1071,0;0,1.0089,0;.8707,-.4993,0;1.7414,1.0089,0;-.8234,-5.6067,0;2.6393,-2.6051,0;1.774,-4.1055,0;3.4829,3.01,0;-3.4134,-4.4117,0;-.605,2.651,0;3.5074,-7.1047,0;1.9962,-1.8394,0;1.7735,-3.1055,0;2.6125,1.5125,0;2.6411,-6.6051,0;2.6407,-5.6051,0;1.7508,3.015,0;3.9984,-4.0177,0;3.6772,-4.5745,0;3.6764,-2.6348,0;3.998,-3.1913,0;3.9733,.077,0;3.6487,-.4782,0;2.923,-.8903,0;2.2806,-.8867,0;1.2302,-5.9888,0;.5874,-5.9891,0;-1.1459,-3.2238,0;-.5031,-3.2235,0;.5861,-3.223,0;1.2289,-3.2227,0;-.1701,-.4702,0;-.4925,.0863,0;-1.8605,-5.577,0;-2.1821,-5.0205,0;.5486,1.9009,0;1.1928,1.9009,0;3.6585,1.4703,0;3.9768,.9121,0;2.8115,-5.1352,0;3.1331,-5.6917,0;1.3047,.2511,0;1.7746,-5.6055,0;.4753,-4.8561,0;-.391,-4.3565,0;-1.8614,-3.6373,0;-.4922,.9211,0;.55,-.8829,0;2.174,.7581,0;-.3903,-5.8565,0;2.9605,-2.222,0;3.7316,2.5762,0;3.9166,3.2587,0;3.2342,3.4437,0;-3.3264,-4.9041,0;-3.5005,-3.9194,0;-3.9058,-4.4988,0;-.1359,2.8238,0;-.7779,3.1202,0;-1.0742,2.4781,0;3.7572,-6.6716,0;3.2576,-7.5379,0;3.9405,-7.3545,0;2.3791,-1.5178,0;1.6133,-2.1609,0;1.3404,-2.8557,0;

Duplicates ChEBI9240_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9240_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9240_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9240_p0.sdf

Formula	C₃₀H₄₉N₃O₂
MW	483.74
InChIKey	DOAGKNAZGHOTJU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	4.7005
PSA	52.65
MR	154.417
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.02789
PM7_Total_Energy_ev	-5497.52847
PM7_Electronic_Energy_ev	-63147.85634
PM7_Dipole_Debye	2.80478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.29
PM7_LUMO_Energy_ev	0.713
PM7_COSMO_Area_square_ang	472.45
PM7_COSMO_Volue_cubic_ang	637.64
PM7_Electron_Affinity_ev	-0.713
PM7_Ionization_Energy_ev	8.29
PM7_Energy_Gap_ev	9.003
PM7_Global_Hardness_ev	4.5015
PM7_Global_Softness_ev	0.22214817283127847
PM7_Chemical_Potential_ev	-3.7885
PM7_Electronigativity_ev	3.7885
PM7_Back_Donation_Energy_ev	-1.125375
PM7_Electrophilicity_ev	1.5942166222370322
OPENEYE_Name	(1~{R},3~{S},4~{S},6~{R},6'~{R},8~{S},9~{R},11~{S})-6'-[[(4~{a}~{R},5~{R},7~{S},8~{a}~{S})-1-acetyl-7-methyl-3,4,4~{a},5,6,7,8,8~{a}-octahydro-2~{H}-quinolin-5-yl]methyl]-3,6-dimethyl-spiro[3-azatricyclo[6.2.2.0^{4,9}]dodecane-11,2'-piperidine]-3'-one
SMILES	C1(=O)CCC(NC12CC3CC(CC4C3CC2CN4C)C)CC5CC(CC6C5CCCN6C(=O)C)C
Canonical_SMILES	C[C@H]1C[C@H](C[C@H]2CCC(=O)[C@]3(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/C30H49N3O2/c1-18-10-21(25-6-5-9-33(20(3)34)28(25)13-18)14-24-7-8-29(35)30(31-24)16-22-11-19(2)12-27-26(22)15-23(30)17-32(27)4/h18-19,21-28,31H,5-17H2,1-4H3
InChI_3D	1S/C30H49N3O2/c1-18-10-21(25-6-5-9-33(20(3)34)28(25)13-18)14-24-7-8-29(35)30(31-24)16-22-11-19(2)12-27-26(22)15-23(30)17-32(27)4/h18-19,21-28,31H,5-17H2,1-4H3/t18-,19+,21+,22-,23+,24+,25+,26+,27-,28-,30-/m0/s1
AuxInfo	1/0/N:28,27,26,29,5,6,4,3,13,10,8,11,12,30,7,9,14,20,19,2,21,18,16,24,15,17,23,22,1,25,31,33,32,35,34/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;;;;;;;s5;;s6;s7s14;s7;s8s9s17;s8s11;s10s12;s10s15;s12s15;s11s17;s4;s1s9s16;s2;s19;s20;;s21s24;s24s25;s2s13s22;s14s23s29;d1;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;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;/rC:2.6402,-4.6051,0;2.6154,2.5125,0;3.506,-4.1047,0;3.5056,-3.1047,0;3.4805,-.0073,0;2.6039,-.5053,0;.9086,-5.6059,0;-.8243,-3.6067,0;.9077,-3.6059,0;;-1.6897,-5.1071,0;.8707,1.5185,0;3.4848,1.0014,0;2.6407,-5.6051,0;1.7371,0,0;1.7744,-5.1055,0;.0424,-5.1063,0;.0419,-4.1063,0;-1.6901,-4.1071,0;0,1.0089,0;.8707,-.4993,0;1.7414,1.0089,0;-.8234,-5.6067,0;2.6393,-2.6051,0;1.774,-4.1055,0;3.4829,3.01,0;-3.4134,-4.4117,0;-.605,2.651,0;3.5074,-7.1047,0;1.9962,-1.8394,0;1.7735,-3.1055,0;2.6125,1.5125,0;2.6411,-6.6051,0;2.6407,-5.6051,0;1.7508,3.015,0;3.9984,-4.0177,0;3.6772,-4.5745,0;3.6764,-2.6348,0;3.998,-3.1913,0;3.9733,.077,0;3.6487,-.4782,0;2.923,-.8903,0;2.2806,-.8867,0;1.2302,-5.9888,0;.5874,-5.9891,0;-1.1459,-3.2238,0;-.5031,-3.2235,0;.5861,-3.223,0;1.2289,-3.2227,0;-.1701,-.4702,0;-.4925,.0863,0;-1.8605,-5.577,0;-2.1821,-5.0205,0;.5486,1.9009,0;1.1928,1.9009,0;3.6585,1.4703,0;3.9768,.9121,0;2.8115,-5.1352,0;3.1331,-5.6917,0;1.3047,.2511,0;1.7746,-5.6055,0;.4753,-4.8561,0;-.391,-4.3565,0;-1.8614,-3.6373,0;-.4922,.9211,0;.55,-.8829,0;2.174,.7581,0;-.3903,-5.8565,0;2.9605,-2.222,0;3.7316,2.5762,0;3.9166,3.2587,0;3.2342,3.4437,0;-3.3264,-4.9041,0;-3.5005,-3.9194,0;-3.9058,-4.4988,0;-.1359,2.8238,0;-.7779,3.1202,0;-1.0742,2.4781,0;3.7572,-6.6716,0;3.2576,-7.5379,0;3.9405,-7.3545,0;2.3791,-1.5178,0;1.6133,-2.1609,0;1.3404,-2.8557,0;
Duplicates	ChEBI9240_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9240_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9240_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9240_p0.sdf