CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197721_p7 (2540622)

Formula C₂₂H₃₂N₃O₃

MW 386.51

InChIKey IPWYLXUUEWIMPI-RCQSYWSLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 3.0086

PSA 60.31

MR 114.726

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.97311

PM7_Total_Energy_ev -4570.53741

PM7_Electronic_Energy_ev -41692.13042

PM7_Dipole_Debye 18.48477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.271

PM7_LUMO_Energy_ev -3.904

PM7_COSMO_Area_square_ang 410.08

PM7_COSMO_Volue_cubic_ang 497.12

PM7_Electron_Affinity_ev 3.904

PM7_Ionization_Energy_ev 10.271

PM7_Energy_Gap_ev 6.367

PM7_Global_Hardness_ev 3.1835

PM7_Global_Softness_ev 0.3141196795979268

PM7_Chemical_Potential_ev -7.0875

PM7_Electronigativity_ev 7.0875

PM7_Back_Donation_Energy_ev -0.795875

PM7_Electrophilicity_ev 7.889532943301398

OPENEYE_Name (2~{R})-~{N}-cyclopropyl-~{N}-[[1-(3-methoxypropyl)-6-methyl-indol-3-yl]methyl]morpholin-4-ium-2-carboxamide

SMILES c1cc(cc2c1c(cn2CCCOC)CN(C(=O)C3C[NH2+]CCO3)C4CC4)C

Canonical_SMILES COCCCn1cc(c2c1cc(C)cc2)CN(C(=O)[C@H]1C[NH2+]CCO1)C1CC1

InChI 1/C22H31N3O3/c1-16-4-7-19-17(14-24(20(19)12-16)9-3-10-27-2)15-25(18-5-6-18)22(26)21-13-23-8-11-28-21/h4,7,12,14,18,21,23H,3,5-6,8-11,13,15H2,1-2H3/p+1/fC22H32N3O3/h23H/q+1

InChI_3D 1S/C22H31N3O3/c1-16-4-7-19-17(14-24(20(19)12-16)9-3-10-27-2)15-25(18-5-6-18)22(26)21-13-23-8-11-28-21/h4,7,12,14,18,21,23H,3,5-6,8-11,13,15H2,1-2H3/p+1/t21-/m1/s1

AuxInfo 1/1/N:17,18,20,2,10,11,1,12,21,22,14,3,13,4,19,6,7,16,5,8,15,9,24,23,25,26,28,27/E:(5,6)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;d4s5;s3d5;;;s10;;;s12;s9s13;s10s11;s6;;s7;;s20;s20;s4s8s21;s12s13;s9s16s19;d9;s14s15;s18s22;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;/rC:.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;2.6938,-.3125,0;1.736,1.0058,0;4.2899,-2.4226,0;2.7569,-4.3051,0;1.7667,-4.4445,0;6.9432,-1.3897,0;5.332,-.746,0;6.5702,-2.3232,0;4.959,-1.6795,0;2.1407,-3.5151,0;-.8675,1.5032,0;4.2388,6.0722,0;3.0028,-1.2636,0;3.3118,3.219,0;3.0028,2.268,0;3.6208,4.1701,0;2.6938,1.3169,0;6.3221,-.6059,0;3.3117,-2.2146,0;4.5988,-3.3737,0;5.5763,-2.4728,0;3.9298,5.1211,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;2.9114,-4.7806,0;3.1985,-4.0705,0;1.2775,-4.3411,0;1.7496,-4.9443,0;7.2755,-1.0162,0;7.3685,-1.6526,0;4.8426,-.6435,0;5.3485,-.2463,0;7.0599,-2.4243,0;6.5567,-2.823,0;4.5345,-1.4153,0;1.7165,-3.2504,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;3.7633,6.2267,0;4.7144,5.9177,0;4.3933,6.5477,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;3.1453,4.3246,0;4.0963,4.0156,0;6.1662,-.1308,0;6.7625,-.369,0;

Duplicates CHEMBL5197721_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197721_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197721_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197721_p7.sdf

Formula	C₂₂H₃₂N₃O₃
MW	386.51
InChIKey	IPWYLXUUEWIMPI-RCQSYWSLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	3.0086
PSA	60.31
MR	114.726
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.97311
PM7_Total_Energy_ev	-4570.53741
PM7_Electronic_Energy_ev	-41692.13042
PM7_Dipole_Debye	18.48477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.271
PM7_LUMO_Energy_ev	-3.904
PM7_COSMO_Area_square_ang	410.08
PM7_COSMO_Volue_cubic_ang	497.12
PM7_Electron_Affinity_ev	3.904
PM7_Ionization_Energy_ev	10.271
PM7_Energy_Gap_ev	6.367
PM7_Global_Hardness_ev	3.1835
PM7_Global_Softness_ev	0.3141196795979268
PM7_Chemical_Potential_ev	-7.0875
PM7_Electronigativity_ev	7.0875
PM7_Back_Donation_Energy_ev	-0.795875
PM7_Electrophilicity_ev	7.889532943301398
OPENEYE_Name	(2~{R})-~{N}-cyclopropyl-~{N}-[[1-(3-methoxypropyl)-6-methyl-indol-3-yl]methyl]morpholin-4-ium-2-carboxamide
SMILES	c1cc(cc2c1c(cn2CCCOC)CN(C(=O)C3C[NH2+]CCO3)C4CC4)C
Canonical_SMILES	COCCCn1cc(c2c1cc(C)cc2)CN(C(=O)[C@H]1C[NH2+]CCO1)C1CC1
InChI	1/C22H31N3O3/c1-16-4-7-19-17(14-24(20(19)12-16)9-3-10-27-2)15-25(18-5-6-18)22(26)21-13-23-8-11-28-21/h4,7,12,14,18,21,23H,3,5-6,8-11,13,15H2,1-2H3/p+1/fC22H32N3O3/h23H/q+1
InChI_3D	1S/C22H31N3O3/c1-16-4-7-19-17(14-24(20(19)12-16)9-3-10-27-2)15-25(18-5-6-18)22(26)21-13-23-8-11-28-21/h4,7,12,14,18,21,23H,3,5-6,8-11,13,15H2,1-2H3/p+1/t21-/m1/s1
AuxInfo	1/1/N:17,18,20,2,10,11,1,12,21,22,14,3,13,4,19,6,7,16,5,8,15,9,24,23,25,26,28,27/E:(5,6)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;d4s5;s3d5;;;s10;;;s12;s9s13;s10s11;s6;;s7;;s20;s20;s4s8s21;s12s13;s9s16s19;d9;s14s15;s18s22;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;/rC:.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;2.6938,-.3125,0;1.736,1.0058,0;4.2899,-2.4226,0;2.7569,-4.3051,0;1.7667,-4.4445,0;6.9432,-1.3897,0;5.332,-.746,0;6.5702,-2.3232,0;4.959,-1.6795,0;2.1407,-3.5151,0;-.8675,1.5032,0;4.2388,6.0722,0;3.0028,-1.2636,0;3.3118,3.219,0;3.0028,2.268,0;3.6208,4.1701,0;2.6938,1.3169,0;6.3221,-.6059,0;3.3117,-2.2146,0;4.5988,-3.3737,0;5.5763,-2.4728,0;3.9298,5.1211,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;2.9114,-4.7806,0;3.1985,-4.0705,0;1.2775,-4.3411,0;1.7496,-4.9443,0;7.2755,-1.0162,0;7.3685,-1.6526,0;4.8426,-.6435,0;5.3485,-.2463,0;7.0599,-2.4243,0;6.5567,-2.823,0;4.5345,-1.4153,0;1.7165,-3.2504,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;3.7633,6.2267,0;4.7144,5.9177,0;4.3933,6.5477,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;3.1453,4.3246,0;4.0963,4.0156,0;6.1662,-.1308,0;6.7625,-.369,0;
Duplicates	CHEMBL5197721_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197721_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197721_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197721_p7.sdf