CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07061_p0 (6412)

Formula C₂₂H₃₂N₂O

MW 340.51

InChIKey AXYFCRIRLKSCRR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 4.5026

PSA 37.19

MR 105.903

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.18135

PM7_Total_Energy_ev -3802.62037

PM7_Electronic_Energy_ev -33597.54668

PM7_Dipole_Debye 3.17319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.943

PM7_LUMO_Energy_ev 0.154

PM7_COSMO_Area_square_ang 385.36

PM7_COSMO_Volue_cubic_ang 451.66

PM7_Electron_Affinity_ev -0.154

PM7_Ionization_Energy_ev 7.943

PM7_Energy_Gap_ev 8.097

PM7_Global_Hardness_ev 4.0485

PM7_Global_Softness_ev 0.24700506360380386

PM7_Chemical_Potential_ev -3.8945

PM7_Electronigativity_ev 3.8945

PM7_Back_Donation_Energy_ev -1.012125

PM7_Electrophilicity_ev 1.8731789860442138

OPENEYE_Name (2~{S})-1-(cyclohexylamino)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol

SMILES c1cc2c(cc1C)c3c(n2CC(CNC4CCCCC4)O)CCCC3

Canonical_SMILES O[C@H](Cn1c2ccc(cc2c2c1CCCC2)C)CNC1CCCCC1

InChI 1/C22H32N2O/c1-16-11-12-22-20(13-16)19-9-5-6-10-21(19)24(22)15-18(25)14-23-17-7-3-2-4-8-17/h11-13,17-18,23,25H,2-10,14-15H2,1H3

InChI_3D 1S/C22H32N2O/c1-16-11-12-22-20(13-16)19-9-5-6-10-21(19)24(22)15-18(25)14-23-17-7-3-2-4-8-17/h11-13,17-18,23,25H,2-10,14-15H2,1H3/t18-/m0/s1

AuxInfo 1/0/N:19,13,14,15,11,12,16,17,9,10,1,2,3,21,20,6,18,22,5,4,8,7,24,23,25/E:(3,4)(7,8)/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d3;s2d4;d5;s5;s8;s9;s10s11;;s13;s13;s14;s15;s16s17;s6;;;s20s21;s7s8s20;s18s21;s22;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s24;s25;/rC:;.6786,.7423,0;1.2916,-1.175,0;1.9631,-.4291,0;2.9631,-.4326,0;.3065,-.9587,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;4.6567,7.8905,0;3.6719,7.7164,0;5.3043,7.1285,0;3.3313,6.7707,0;4.9636,6.1828,0;3.9754,5.9991,0;-.3669,-1.698,0;2.4652,2.122,0;2.4625,4.122,0;2.4638,3.122,0;2.4666,1.122,0;2.4611,5.122,0;1.4638,3.1206,0;-.4884,.107,0;.527,1.2188,0;1.4445,-1.651,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;5.2548,.3654,0;5.3829,-.2643,0;5.0886,8.1424,0;4.4846,8.36,0;3.6712,8.2164,0;3.1793,7.8021,0;5.7384,6.8804,0;5.6237,7.5132,0;2.8979,7.0201,0;3.0097,6.3879,0;4.9673,5.6828,0;5.4565,6.0986,0;4.1489,5.5302,0;-.7365,-1.3613,0;.0028,-2.0347,0;-.7035,-2.0677,0;2.9652,2.1227,0;1.9652,2.1213,0;1.9625,4.1213,0;2.9625,4.1227,0;2.9638,3.1227,0;2.0277,5.3714,0;1.2144,2.6873,0;

Duplicates DB07061_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07061_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07061_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07061_p0.sdf

Formula	C₂₂H₃₂N₂O
MW	340.51
InChIKey	AXYFCRIRLKSCRR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	4.5026
PSA	37.19
MR	105.903
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.18135
PM7_Total_Energy_ev	-3802.62037
PM7_Electronic_Energy_ev	-33597.54668
PM7_Dipole_Debye	3.17319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.943
PM7_LUMO_Energy_ev	0.154
PM7_COSMO_Area_square_ang	385.36
PM7_COSMO_Volue_cubic_ang	451.66
PM7_Electron_Affinity_ev	-0.154
PM7_Ionization_Energy_ev	7.943
PM7_Energy_Gap_ev	8.097
PM7_Global_Hardness_ev	4.0485
PM7_Global_Softness_ev	0.24700506360380386
PM7_Chemical_Potential_ev	-3.8945
PM7_Electronigativity_ev	3.8945
PM7_Back_Donation_Energy_ev	-1.012125
PM7_Electrophilicity_ev	1.8731789860442138
OPENEYE_Name	(2~{S})-1-(cyclohexylamino)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
SMILES	c1cc2c(cc1C)c3c(n2CC(CNC4CCCCC4)O)CCCC3
Canonical_SMILES	O[C@H](Cn1c2ccc(cc2c2c1CCCC2)C)CNC1CCCCC1
InChI	1/C22H32N2O/c1-16-11-12-22-20(13-16)19-9-5-6-10-21(19)24(22)15-18(25)14-23-17-7-3-2-4-8-17/h11-13,17-18,23,25H,2-10,14-15H2,1H3
InChI_3D	1S/C22H32N2O/c1-16-11-12-22-20(13-16)19-9-5-6-10-21(19)24(22)15-18(25)14-23-17-7-3-2-4-8-17/h11-13,17-18,23,25H,2-10,14-15H2,1H3/t18-/m0/s1
AuxInfo	1/0/N:19,13,14,15,11,12,16,17,9,10,1,2,3,21,20,6,18,22,5,4,8,7,24,23,25/E:(3,4)(7,8)/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d3;s2d4;d5;s5;s8;s9;s10s11;;s13;s13;s14;s15;s16s17;s6;;;s20s21;s7s8s20;s18s21;s22;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s24;s25;/rC:;.6786,.7423,0;1.2916,-1.175,0;1.9631,-.4291,0;2.9631,-.4326,0;.3065,-.9587,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;4.6567,7.8905,0;3.6719,7.7164,0;5.3043,7.1285,0;3.3313,6.7707,0;4.9636,6.1828,0;3.9754,5.9991,0;-.3669,-1.698,0;2.4652,2.122,0;2.4625,4.122,0;2.4638,3.122,0;2.4666,1.122,0;2.4611,5.122,0;1.4638,3.1206,0;-.4884,.107,0;.527,1.2188,0;1.4445,-1.651,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;5.2548,.3654,0;5.3829,-.2643,0;5.0886,8.1424,0;4.4846,8.36,0;3.6712,8.2164,0;3.1793,7.8021,0;5.7384,6.8804,0;5.6237,7.5132,0;2.8979,7.0201,0;3.0097,6.3879,0;4.9673,5.6828,0;5.4565,6.0986,0;4.1489,5.5302,0;-.7365,-1.3613,0;.0028,-2.0347,0;-.7035,-2.0677,0;2.9652,2.1227,0;1.9652,2.1213,0;1.9625,4.1213,0;2.9625,4.1227,0;2.9638,3.1227,0;2.0277,5.3714,0;1.2144,2.6873,0;
Duplicates	DB07061_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07061_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07061_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07061_p0.sdf