CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04873_p0 (5226)

Formula C₂₂H₃₁N₃O₂

MW 369.51

InChIKey KVCSJPATKXABRQ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 3.9945

PSA 46.5

MR 113.341

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.29858

PM7_Total_Energy_ev -4269.84668

PM7_Electronic_Energy_ev -36901.90992

PM7_Dipole_Debye 7.69667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.397

PM7_LUMO_Energy_ev -0.115

PM7_COSMO_Area_square_ang 407.73

PM7_COSMO_Volue_cubic_ang 467.44

PM7_Electron_Affinity_ev 0.115

PM7_Ionization_Energy_ev 8.397

PM7_Energy_Gap_ev 8.282

PM7_Global_Hardness_ev 4.141

PM7_Global_Softness_ev 0.24148756339048538

PM7_Chemical_Potential_ev -4.256

PM7_Electronigativity_ev 4.256

PM7_Back_Donation_Energy_ev -1.03525

PM7_Electrophilicity_ev 2.1870968365129198

OPENEYE_Name ~{N}-[(1-butyl-4-piperidyl)methyl]-3,4-dihydro-2~{H}-[1,3]oxazino[3,2-a]indole-10-carboxamide

SMILES c1ccc2c(c1)c(c3n2CCCO3)C(=O)NCC4CCN(CC4)CCCC

Canonical_SMILES CCCCN1CCC(CC1)CNC(=O)c1c2OCCCn2c2c1cccc2

InChI 1/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26)/f/h23H

InChI_3D 1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26)

AuxInfo 1/1/N:18,20,21,1,2,10,3,4,11,12,22,13,14,15,16,19,17,5,7,6,9,8,25,24,23,26,27/E:(9,10)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;;;s10;s11;s12;s10;s11s12;;s17;s18;s20;s21;s7s8s13;s14s15s22;s9s19;d9;s8s16;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:;.3065,-.9587,0;.6786,.7423,0;1.2916,-1.175,0;1.6566,.5296,0;2.4666,1.122,0;1.9631,-.4291,0;3.2835,.528,0;2.4652,2.122,0;4.6229,-.9863,0;3.6711,6.3121,0;2.3425,5.1963,0;3.631,-1.1862,0;3.0247,7.0818,0;1.6961,5.966,0;4.9434,-.0258,0;3.3268,5.3732,0;-.7839,7.1581,0;3.3292,3.6232,0;-.0181,7.8012,0;.7477,8.4443,0;1.3908,7.6785,0;2.9631,-.4326,0;2.0339,6.9127,0;3.3306,2.6232,0;1.5985,2.6208,0;4.2719,.7349,0;-.4884,.107,0;-.0302,-1.3284,0;.527,1.2188,0;1.4445,-1.651,0;5.1174,-1.0602,0;4.6355,-1.4861,0;4.1038,6.0614,0;3.9927,6.6949,0;1.9098,4.9457,0;2.5146,4.7268,0;3.8138,-1.6516,0;3.2047,-1.4474,0;3.4581,7.3311,0;2.8553,7.5523,0;1.262,6.2142,0;1.3756,5.5823,0;5.2548,.3654,0;5.3829,-.2643,0;3.8191,5.2861,0;-1.1054,7.541,0;-.4623,6.7752,0;-1.1668,6.8365,0;2.8292,3.6225,0;3.8292,3.6239,0;.3034,7.4183,0;-.3397,8.1841,0;.4261,8.8272,0;1.1306,8.7658,0;1.0079,7.3569,0;1.7737,8,0;3.7639,2.3738,0;

Duplicates DB04873_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04873_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04873_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04873_p0.sdf

Formula	C₂₂H₃₁N₃O₂
MW	369.51
InChIKey	KVCSJPATKXABRQ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	3.9945
PSA	46.5
MR	113.341
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.29858
PM7_Total_Energy_ev	-4269.84668
PM7_Electronic_Energy_ev	-36901.90992
PM7_Dipole_Debye	7.69667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.397
PM7_LUMO_Energy_ev	-0.115
PM7_COSMO_Area_square_ang	407.73
PM7_COSMO_Volue_cubic_ang	467.44
PM7_Electron_Affinity_ev	0.115
PM7_Ionization_Energy_ev	8.397
PM7_Energy_Gap_ev	8.282
PM7_Global_Hardness_ev	4.141
PM7_Global_Softness_ev	0.24148756339048538
PM7_Chemical_Potential_ev	-4.256
PM7_Electronigativity_ev	4.256
PM7_Back_Donation_Energy_ev	-1.03525
PM7_Electrophilicity_ev	2.1870968365129198
OPENEYE_Name	~{N}-[(1-butyl-4-piperidyl)methyl]-3,4-dihydro-2~{H}-[1,3]oxazino[3,2-a]indole-10-carboxamide
SMILES	c1ccc2c(c1)c(c3n2CCCO3)C(=O)NCC4CCN(CC4)CCCC
Canonical_SMILES	CCCCN1CCC(CC1)CNC(=O)c1c2OCCCn2c2c1cccc2
InChI	1/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26)
AuxInfo	1/1/N:18,20,21,1,2,10,3,4,11,12,22,13,14,15,16,19,17,5,7,6,9,8,25,24,23,26,27/E:(9,10)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;;;s10;s11;s12;s10;s11s12;;s17;s18;s20;s21;s7s8s13;s14s15s22;s9s19;d9;s8s16;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:;.3065,-.9587,0;.6786,.7423,0;1.2916,-1.175,0;1.6566,.5296,0;2.4666,1.122,0;1.9631,-.4291,0;3.2835,.528,0;2.4652,2.122,0;4.6229,-.9863,0;3.6711,6.3121,0;2.3425,5.1963,0;3.631,-1.1862,0;3.0247,7.0818,0;1.6961,5.966,0;4.9434,-.0258,0;3.3268,5.3732,0;-.7839,7.1581,0;3.3292,3.6232,0;-.0181,7.8012,0;.7477,8.4443,0;1.3908,7.6785,0;2.9631,-.4326,0;2.0339,6.9127,0;3.3306,2.6232,0;1.5985,2.6208,0;4.2719,.7349,0;-.4884,.107,0;-.0302,-1.3284,0;.527,1.2188,0;1.4445,-1.651,0;5.1174,-1.0602,0;4.6355,-1.4861,0;4.1038,6.0614,0;3.9927,6.6949,0;1.9098,4.9457,0;2.5146,4.7268,0;3.8138,-1.6516,0;3.2047,-1.4474,0;3.4581,7.3311,0;2.8553,7.5523,0;1.262,6.2142,0;1.3756,5.5823,0;5.2548,.3654,0;5.3829,-.2643,0;3.8191,5.2861,0;-1.1054,7.541,0;-.4623,6.7752,0;-1.1668,6.8365,0;2.8292,3.6225,0;3.8292,3.6239,0;.3034,7.4183,0;-.3397,8.1841,0;.4261,8.8272,0;1.1306,8.7658,0;1.0079,7.3569,0;1.7737,8,0;3.7639,2.3738,0;
Duplicates	DB04873_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04873_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04873_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04873_p0.sdf