CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9240_p7 (4185)

Formula C₃₀H₅₁N₃O₂

MW 485.75

InChIKey DOAGKNAZGHOTJU-CZBBWZPPNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 86

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 5.1289

PSA 58.43

MR 156.342

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.32472

PM7_Total_Energy_ev -5509.86587

PM7_Electronic_Energy_ev -66244.11013

PM7_Dipole_Debye 11.98398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.694

PM7_LUMO_Energy_ev -6.452

PM7_COSMO_Area_square_ang 454.16

PM7_COSMO_Volue_cubic_ang 641.86

PM7_Electron_Affinity_ev 6.452

PM7_Ionization_Energy_ev 13.694

PM7_Energy_Gap_ev 7.242

PM7_Global_Hardness_ev 3.621

PM7_Global_Softness_ev 0.27616680475006905

PM7_Chemical_Potential_ev -10.073

PM7_Electronigativity_ev 10.073

PM7_Back_Donation_Energy_ev -0.90525

PM7_Electrophilicity_ev 14.010677851422258

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-azoniatricyclo[6.2.2.0^{4,9}]dodecane-11,2'-piperidin-1-ium]-3'-one

SMILES C1(=O)CCC([NH2+]C12CC3CC(CC4C3CC2C[NH+]4C)C)CC5CC(CC6C5CCCN6C(=O)C)C

Canonical_SMILES C[C@H]1C[C@H](C[C@H]2CCC(=O)[C@]3([NH2+]2)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/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/p+2/fC30H51N3O2/h31-32H/q+2

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/p+2/t18-,19+,21+,22-,23+,24+,25+,26+,27-,28-,30-/m0/s1

AuxInfo 1/1/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/F:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s33;/rC:-3.3435,-3.5349,0;2.6154,2.5125,0;-2.6995,-4.2998,0;-1.715,-4.1245,0;3.4805,-.0073,0;2.6039,-.5053,0;-4.6317,-2.005,0;-2.9663,.0509,0;-2.6627,-1.6543,0;;-4.5949,.6405,0;.8707,1.5185,0;3.4848,1.0014,0;-4.3281,-3.7102,0;1.7371,0,0;-3.9876,-2.7699,0;-4.2913,-1.0647,0;-3.3068,-.8894,0;-3.6104,.8158,0;0,1.0089,0;.8707,-.4993,0;1.7414,1.0089,0;-4.9354,-.2997,0;-1.3745,-3.1843,0;-3.0031,-2.5946,0;3.4829,3.01,0;-4.2117,2.4593,0;-.605,2.651,0;-6.8266,-4.7631,0;-.2519,-1.8418,0;-2.0186,-2.4193,0;2.6125,1.5125,0;-5.3126,-3.8855,0;-4.3281,-3.7102,0;1.7508,3.015,0;-2.5277,-4.7694,0;-3.1321,-4.5506,0;-1.2224,-4.2105,0;-1.7141,-4.6245,0;3.9733,.077,0;3.6487,-.4782,0;2.923,-.8903,0;2.2806,-.8867,0;-4.9525,-2.3885,0;-5.0651,-1.7557,0;-2.6456,.4344,0;-2.5329,-.1984,0;-2.3419,-1.2708,0;-2.2292,-1.9036,0;-.1701,-.4702,0;-.4925,.0863,0;-5.0875,.7265,0;-4.5958,1.1405,0;.5486,1.9009,0;1.1928,1.9009,0;3.6585,1.4703,0;3.9768,.9121,0;-3.8355,-3.7962,0;-4.3272,-4.2102,0;1.3047,.2511,0;-4.4799,-2.8576,0;-3.9692,-1.4472,0;-3.6288,-.5069,0;-3.1778,1.0666,0;-.4922,.9211,0;1.1923,-.8822,0;2.174,.7581,0;-5.1056,-.7699,0;-.9411,-3.4335,0;3.7316,2.5762,0;3.9166,3.2587,0;3.2342,3.4437,0;-4.6813,2.2875,0;-3.7422,2.6311,0;-4.3835,2.9288,0;-.1359,2.8238,0;-.7779,3.1202,0;-1.0742,2.4781,0;-7.0774,-4.3305,0;-6.5759,-5.1957,0;-7.2592,-5.0138,0;.1317,-2.1625,0;-.6355,-1.521,0;-2.1904,-1.9497,0;-1.586,-2.1686,0;-5.1408,-4.3551,0;

Duplicates ChEBI9240_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9240_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9240_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9240_p7.sdf

Formula	C₃₀H₅₁N₃O₂
MW	485.75
InChIKey	DOAGKNAZGHOTJU-CZBBWZPPNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	86
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	5.1289
PSA	58.43
MR	156.342
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.32472
PM7_Total_Energy_ev	-5509.86587
PM7_Electronic_Energy_ev	-66244.11013
PM7_Dipole_Debye	11.98398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.694
PM7_LUMO_Energy_ev	-6.452
PM7_COSMO_Area_square_ang	454.16
PM7_COSMO_Volue_cubic_ang	641.86
PM7_Electron_Affinity_ev	6.452
PM7_Ionization_Energy_ev	13.694
PM7_Energy_Gap_ev	7.242
PM7_Global_Hardness_ev	3.621
PM7_Global_Softness_ev	0.27616680475006905
PM7_Chemical_Potential_ev	-10.073
PM7_Electronigativity_ev	10.073
PM7_Back_Donation_Energy_ev	-0.90525
PM7_Electrophilicity_ev	14.010677851422258
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-azoniatricyclo[6.2.2.0^{4,9}]dodecane-11,2'-piperidin-1-ium]-3'-one
SMILES	C1(=O)CCC([NH2+]C12CC3CC(CC4C3CC2C[NH+]4C)C)CC5CC(CC6C5CCCN6C(=O)C)C
Canonical_SMILES	C[C@H]1C[C@H](C[C@H]2CCC(=O)[C@]3([NH2+]2)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/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/p+2/fC30H51N3O2/h31-32H/q+2
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/p+2/t18-,19+,21+,22-,23+,24+,25+,26+,27-,28-,30-/m0/s1
AuxInfo	1/1/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/F:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s33;/rC:-3.3435,-3.5349,0;2.6154,2.5125,0;-2.6995,-4.2998,0;-1.715,-4.1245,0;3.4805,-.0073,0;2.6039,-.5053,0;-4.6317,-2.005,0;-2.9663,.0509,0;-2.6627,-1.6543,0;;-4.5949,.6405,0;.8707,1.5185,0;3.4848,1.0014,0;-4.3281,-3.7102,0;1.7371,0,0;-3.9876,-2.7699,0;-4.2913,-1.0647,0;-3.3068,-.8894,0;-3.6104,.8158,0;0,1.0089,0;.8707,-.4993,0;1.7414,1.0089,0;-4.9354,-.2997,0;-1.3745,-3.1843,0;-3.0031,-2.5946,0;3.4829,3.01,0;-4.2117,2.4593,0;-.605,2.651,0;-6.8266,-4.7631,0;-.2519,-1.8418,0;-2.0186,-2.4193,0;2.6125,1.5125,0;-5.3126,-3.8855,0;-4.3281,-3.7102,0;1.7508,3.015,0;-2.5277,-4.7694,0;-3.1321,-4.5506,0;-1.2224,-4.2105,0;-1.7141,-4.6245,0;3.9733,.077,0;3.6487,-.4782,0;2.923,-.8903,0;2.2806,-.8867,0;-4.9525,-2.3885,0;-5.0651,-1.7557,0;-2.6456,.4344,0;-2.5329,-.1984,0;-2.3419,-1.2708,0;-2.2292,-1.9036,0;-.1701,-.4702,0;-.4925,.0863,0;-5.0875,.7265,0;-4.5958,1.1405,0;.5486,1.9009,0;1.1928,1.9009,0;3.6585,1.4703,0;3.9768,.9121,0;-3.8355,-3.7962,0;-4.3272,-4.2102,0;1.3047,.2511,0;-4.4799,-2.8576,0;-3.9692,-1.4472,0;-3.6288,-.5069,0;-3.1778,1.0666,0;-.4922,.9211,0;1.1923,-.8822,0;2.174,.7581,0;-5.1056,-.7699,0;-.9411,-3.4335,0;3.7316,2.5762,0;3.9166,3.2587,0;3.2342,3.4437,0;-4.6813,2.2875,0;-3.7422,2.6311,0;-4.3835,2.9288,0;-.1359,2.8238,0;-.7779,3.1202,0;-1.0742,2.4781,0;-7.0774,-4.3305,0;-6.5759,-5.1957,0;-7.2592,-5.0138,0;.1317,-2.1625,0;-.6355,-1.521,0;-2.1904,-1.9497,0;-1.586,-2.1686,0;-5.1408,-4.3551,0;
Duplicates	ChEBI9240_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9240_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9240_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9240_p7.sdf