CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189679_p7 (2531779)

Formula C₂₁H₃₀N₃O

MW 340.49

InChIKey PEJIREUKMAPHHU-ZBBQNXMKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 3.674

PSA 46.43

MR 103.665

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.93235

PM7_Total_Energy_ev -3833.21058

PM7_Electronic_Energy_ev -35407.85514

PM7_Dipole_Debye 11.10009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.388

PM7_LUMO_Energy_ev -3.854

PM7_COSMO_Area_square_ang 342.97

PM7_COSMO_Volue_cubic_ang 434.87

PM7_Electron_Affinity_ev 3.854

PM7_Ionization_Energy_ev 12.388

PM7_Energy_Gap_ev 8.534

PM7_Global_Hardness_ev 4.267

PM7_Global_Softness_ev 0.23435669088352473

PM7_Chemical_Potential_ev -8.121

PM7_Electronigativity_ev 8.121

PM7_Back_Donation_Energy_ev -1.06675

PM7_Electrophilicity_ev 7.727986993203656

OPENEYE_Name (1~{R},2~{R})-~{N}-(1-adamantyl)-1-(2-pyridylmethyl)pyrrolidin-1-ium-2-carboxamide

SMILES c1ccnc(c1)C[NH+]2CCCC2C(=O)NC34CC5CC(C3)CC(C5)C4

Canonical_SMILES O=C([C@H]1CCC[N@@H+]1Cc1ccccn1)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C21H29N3O/c25-20(19-5-3-7-24(19)14-18-4-1-2-6-22-18)23-21-11-15-8-16(12-21)10-17(9-15)13-21/h1-2,4,6,15-17,19H,3,5,7-14H2,(H,23,25)/p+1/fC21H30N3O/h23-24H/q+1

InChI_3D 1S/C21H29N3O/c25-20(19-5-3-7-24(19)14-18-4-1-2-6-22-18)23-21-11-15-8-16(12-21)10-17(9-15)13-21/h1-2,4,6,15-17,19H,3,5,7-14H2,(H,23,25)/p+1/t15-,16+,17-,19-,21-/m1/s1

AuxInfo 1/1/N:1,2,7,3,8,4,15,9,10,11,12,13,14,21,17,18,19,5,16,6,20,22,24,23,25/E:(8,9,10)(11,12,13)(15,16,17)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;;;;;;;s7;s6s8;s9s10s12;s9s11s13;s10s11s14;s12s13s14;s5;d4s5;s15s16s21;s6s20;d6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s24;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.7101,4.7177,0;4.6537,2.0529,0;4.867,3.0314,0;-.7117,6.6622,0;.6433,8.2132,0;.9313,7.562,0;1.0489,6.4401,0;1.2844,5.9116,0;2.5781,7.361,0;3.6585,1.9561,0;4.0034,3.5387,0;.239,7.2228,0;.5265,6.6475,0;1.7924,8.1048,0;2.1851,6.3683,0;1.735,2.0001,0;0,2.0104,0;3.2531,2.8707,0;2.9241,5.6946,0;1.7572,4.4146,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.1507,1.9977,0;4.6503,1.5529,0;5.0734,3.4868,0;5.3416,2.8741,0;-1.0954,6.9828,0;-.8849,6.1932,0;.7386,8.7041,0;.1641,8.3561,0;.8144,8.0481,0;.4333,7.607,0;.6134,6.1943,0;1.1606,5.9527,0;.8987,5.5934,0;1.5583,5.4932,0;3.0159,7.1195,0;2.8731,7.7647,0;3.7596,1.4664,0;3.1824,1.8033,0;4.3,3.9412,0;-.1393,7.5498,0;.3358,6.1853,0;1.999,8.5601,0;1.4863,2.4339,0;1.9837,1.5664,0;3.4006,5.8462,0;2.9609,3.2764,0;

Duplicates CHEMBL5189679_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189679_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189679_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189679_p7.sdf

Formula	C₂₁H₃₀N₃O
MW	340.49
InChIKey	PEJIREUKMAPHHU-ZBBQNXMKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	3.674
PSA	46.43
MR	103.665
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.93235
PM7_Total_Energy_ev	-3833.21058
PM7_Electronic_Energy_ev	-35407.85514
PM7_Dipole_Debye	11.10009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.388
PM7_LUMO_Energy_ev	-3.854
PM7_COSMO_Area_square_ang	342.97
PM7_COSMO_Volue_cubic_ang	434.87
PM7_Electron_Affinity_ev	3.854
PM7_Ionization_Energy_ev	12.388
PM7_Energy_Gap_ev	8.534
PM7_Global_Hardness_ev	4.267
PM7_Global_Softness_ev	0.23435669088352473
PM7_Chemical_Potential_ev	-8.121
PM7_Electronigativity_ev	8.121
PM7_Back_Donation_Energy_ev	-1.06675
PM7_Electrophilicity_ev	7.727986993203656
OPENEYE_Name	(1~{R},2~{R})-~{N}-(1-adamantyl)-1-(2-pyridylmethyl)pyrrolidin-1-ium-2-carboxamide
SMILES	c1ccnc(c1)C[NH+]2CCCC2C(=O)NC34CC5CC(C3)CC(C5)C4
Canonical_SMILES	O=C([C@H]1CCC[N@@H+]1Cc1ccccn1)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C21H29N3O/c25-20(19-5-3-7-24(19)14-18-4-1-2-6-22-18)23-21-11-15-8-16(12-21)10-17(9-15)13-21/h1-2,4,6,15-17,19H,3,5,7-14H2,(H,23,25)/p+1/fC21H30N3O/h23-24H/q+1
InChI_3D	1S/C21H29N3O/c25-20(19-5-3-7-24(19)14-18-4-1-2-6-22-18)23-21-11-15-8-16(12-21)10-17(9-15)13-21/h1-2,4,6,15-17,19H,3,5,7-14H2,(H,23,25)/p+1/t15-,16+,17-,19-,21-/m1/s1
AuxInfo	1/1/N:1,2,7,3,8,4,15,9,10,11,12,13,14,21,17,18,19,5,16,6,20,22,24,23,25/E:(8,9,10)(11,12,13)(15,16,17)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;;;;;;;s7;s6s8;s9s10s12;s9s11s13;s10s11s14;s12s13s14;s5;d4s5;s15s16s21;s6s20;d6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s24;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.7101,4.7177,0;4.6537,2.0529,0;4.867,3.0314,0;-.7117,6.6622,0;.6433,8.2132,0;.9313,7.562,0;1.0489,6.4401,0;1.2844,5.9116,0;2.5781,7.361,0;3.6585,1.9561,0;4.0034,3.5387,0;.239,7.2228,0;.5265,6.6475,0;1.7924,8.1048,0;2.1851,6.3683,0;1.735,2.0001,0;0,2.0104,0;3.2531,2.8707,0;2.9241,5.6946,0;1.7572,4.4146,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.1507,1.9977,0;4.6503,1.5529,0;5.0734,3.4868,0;5.3416,2.8741,0;-1.0954,6.9828,0;-.8849,6.1932,0;.7386,8.7041,0;.1641,8.3561,0;.8144,8.0481,0;.4333,7.607,0;.6134,6.1943,0;1.1606,5.9527,0;.8987,5.5934,0;1.5583,5.4932,0;3.0159,7.1195,0;2.8731,7.7647,0;3.7596,1.4664,0;3.1824,1.8033,0;4.3,3.9412,0;-.1393,7.5498,0;.3358,6.1853,0;1.999,8.5601,0;1.4863,2.4339,0;1.9837,1.5664,0;3.4006,5.8462,0;2.9609,3.2764,0;
Duplicates	CHEMBL5189679_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189679_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189679_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189679_p7.sdf