CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197721_p0 (2540621)

Formula C₂₂H₃₁N₃O₃

MW 385.51

InChIKey IPWYLXUUEWIMPI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 2.7944

PSA 55.73

MR 113.764

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.87723

PM7_Total_Energy_ev -4563.33416

PM7_Electronic_Energy_ev -41533.58913

PM7_Dipole_Debye 4.94666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.216

PM7_LUMO_Energy_ev 0.02

PM7_COSMO_Area_square_ang 402.37

PM7_COSMO_Volue_cubic_ang 495.13

PM7_Electron_Affinity_ev -0.02

PM7_Ionization_Energy_ev 8.216

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -4.098

PM7_Electronigativity_ev 4.098

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 2.039048567265663

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

SMILES c1cc(cc2c1c(cn2CCCOC)CN(C(=O)C3CNCCO3)C4CC4)C

Canonical_SMILES COCCCn1cc(c2c1cc(C)cc2)CN(C(=O)[C@H]1CNCCO1)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

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/t21-/m1/s1

AuxInfo 1/0/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)/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.5076,-.1416,0;

Duplicates CHEMBL5197721_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197721_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197721_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197721_p0.sdf

Formula	C₂₂H₃₁N₃O₃
MW	385.51
InChIKey	IPWYLXUUEWIMPI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	2.7944
PSA	55.73
MR	113.764
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.87723
PM7_Total_Energy_ev	-4563.33416
PM7_Electronic_Energy_ev	-41533.58913
PM7_Dipole_Debye	4.94666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.216
PM7_LUMO_Energy_ev	0.02
PM7_COSMO_Area_square_ang	402.37
PM7_COSMO_Volue_cubic_ang	495.13
PM7_Electron_Affinity_ev	-0.02
PM7_Ionization_Energy_ev	8.216
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-4.098
PM7_Electronigativity_ev	4.098
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	2.039048567265663
OPENEYE_Name	(2~{R})-~{N}-cyclopropyl-~{N}-[[1-(3-methoxypropyl)-6-methyl-indol-3-yl]methyl]morpholine-2-carboxamide
SMILES	c1cc(cc2c1c(cn2CCCOC)CN(C(=O)C3CNCCO3)C4CC4)C
Canonical_SMILES	COCCCn1cc(c2c1cc(C)cc2)CN(C(=O)[C@H]1CNCCO1)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
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/t21-/m1/s1
AuxInfo	1/0/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)/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.5076,-.1416,0;
Duplicates	CHEMBL5197721_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197721_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197721_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197721_p0.sdf