CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189307_s0 (103554)

Formula C₂₀H₃₇NO

MW 307.52

InChIKey PUEQFPLJFOECCD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.96

logP 5.3713

PSA 21.59

MR 102.16

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.23855

PM7_Total_Energy_ev -3438.89302

PM7_Electronic_Energy_ev -31099.1417

PM7_Dipole_Debye 2.37624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.322

PM7_LUMO_Energy_ev 1.255

PM7_COSMO_Area_square_ang 368.95

PM7_COSMO_Volue_cubic_ang 446.15

PM7_Electron_Affinity_ev -1.255

PM7_Ionization_Energy_ev 9.322

PM7_Energy_Gap_ev 10.577

PM7_Global_Hardness_ev 5.2885

PM7_Global_Softness_ev 0.18908953389429894

PM7_Chemical_Potential_ev -4.0335

PM7_Electronigativity_ev 4.0335

PM7_Back_Donation_Energy_ev -1.322125

PM7_Electrophilicity_ev 1.538160371560934

OPENEYE_Name (6~{R},10~{R},11~{R})-11-butyl-10-methoxy-2-pentyl-1-azaspiro[5.5]undec-1-ene

SMILES C1(=NC2(CCC1)CCCC(C2CCCC)OC)CCCCC

Canonical_SMILES CCCCCC1=N[C@]2(CCC1)CCC[C@H]([C@@H]2CCCC)OC

InChI 1/C20H37NO/c1-4-6-8-11-17-12-9-15-20(21-17)16-10-14-19(22-3)18(20)13-7-5-2/h18-19H,4-16H2,1-3H3

InChI_3D 1S/C20H37NO/c1-4-6-8-11-17-12-9-15-20(21-17)16-10-14-19(22-3)18(20)13-7-5-2/h18-19H,4-16H2,1-3H3/t18-,19+,20+/m0/s1

AuxInfo 1/0/N:12,11,13,17,16,20,19,18,3,4,14,2,15,5,6,7,1,8,9,10,21,22/rA:59cCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s4;;s5s8;s6s7s8;;;;s1;s8;s11;s12;s14;s15s16;s17s18;d1s10;s9s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-.5075,-.8672,0;;-.4999,.8724,0;-3.5227,-.864,0;-4.0306,.006,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-3.5227,.8816,0;-2.0075,.0084,0;-3.3385,5.5592,0;-3.4846,-3.7197,0;-6.1056,1.8256,0;-.0114,-1.7355,0;-2.8168,2.6049,0;-3.1646,4.5745,0;-2.6163,-3.2237,0;-.8797,-2.2315,0;-2.9907,3.5897,0;-1.748,-2.7276,0;-1.5075,-.864,0;-5.1664,1.4823,0;.3843,.3198,0;.3814,-.3233,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-4.4128,-.3164,0;-4.4137,.3273,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.0427,1.0528,0;-3.4356,1.3739,0;-3.8309,5.4723,0;-2.8462,5.6462,0;-3.4255,6.0516,0;-3.7326,-3.2856,0;-3.2366,-4.1539,0;-3.9187,-3.9678,0;-5.934,2.2952,0;-6.2772,1.356,0;-6.5752,1.9972,0;.2366,-2.1696,0;.4227,-1.4875,0;-3.3092,2.518,0;-2.3245,2.6919,0;-3.657,4.4875,0;-2.6723,4.6614,0;-2.3683,-3.6578,0;-2.8643,-2.7895,0;-1.1278,-1.7974,0;-.6317,-2.6657,0;-3.4831,3.5027,0;-2.4984,3.6766,0;-1.5,-3.1618,0;-1.996,-2.2935,0;

Duplicates ChEBI189307_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189307_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189307_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189307_s0.sdf

Formula	C₂₀H₃₇NO
MW	307.52
InChIKey	PUEQFPLJFOECCD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.96
logP	5.3713
PSA	21.59
MR	102.16
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.23855
PM7_Total_Energy_ev	-3438.89302
PM7_Electronic_Energy_ev	-31099.1417
PM7_Dipole_Debye	2.37624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.322
PM7_LUMO_Energy_ev	1.255
PM7_COSMO_Area_square_ang	368.95
PM7_COSMO_Volue_cubic_ang	446.15
PM7_Electron_Affinity_ev	-1.255
PM7_Ionization_Energy_ev	9.322
PM7_Energy_Gap_ev	10.577
PM7_Global_Hardness_ev	5.2885
PM7_Global_Softness_ev	0.18908953389429894
PM7_Chemical_Potential_ev	-4.0335
PM7_Electronigativity_ev	4.0335
PM7_Back_Donation_Energy_ev	-1.322125
PM7_Electrophilicity_ev	1.538160371560934
OPENEYE_Name	(6~{R},10~{R},11~{R})-11-butyl-10-methoxy-2-pentyl-1-azaspiro[5.5]undec-1-ene
SMILES	C1(=NC2(CCC1)CCCC(C2CCCC)OC)CCCCC
Canonical_SMILES	CCCCCC1=N[C@]2(CCC1)CCC[C@H]([C@@H]2CCCC)OC
InChI	1/C20H37NO/c1-4-6-8-11-17-12-9-15-20(21-17)16-10-14-19(22-3)18(20)13-7-5-2/h18-19H,4-16H2,1-3H3
InChI_3D	1S/C20H37NO/c1-4-6-8-11-17-12-9-15-20(21-17)16-10-14-19(22-3)18(20)13-7-5-2/h18-19H,4-16H2,1-3H3/t18-,19+,20+/m0/s1
AuxInfo	1/0/N:12,11,13,17,16,20,19,18,3,4,14,2,15,5,6,7,1,8,9,10,21,22/rA:59cCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s4;;s5s8;s6s7s8;;;;s1;s8;s11;s12;s14;s15s16;s17s18;d1s10;s9s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-.5075,-.8672,0;;-.4999,.8724,0;-3.5227,-.864,0;-4.0306,.006,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-3.5227,.8816,0;-2.0075,.0084,0;-3.3385,5.5592,0;-3.4846,-3.7197,0;-6.1056,1.8256,0;-.0114,-1.7355,0;-2.8168,2.6049,0;-3.1646,4.5745,0;-2.6163,-3.2237,0;-.8797,-2.2315,0;-2.9907,3.5897,0;-1.748,-2.7276,0;-1.5075,-.864,0;-5.1664,1.4823,0;.3843,.3198,0;.3814,-.3233,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-4.4128,-.3164,0;-4.4137,.3273,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.0427,1.0528,0;-3.4356,1.3739,0;-3.8309,5.4723,0;-2.8462,5.6462,0;-3.4255,6.0516,0;-3.7326,-3.2856,0;-3.2366,-4.1539,0;-3.9187,-3.9678,0;-5.934,2.2952,0;-6.2772,1.356,0;-6.5752,1.9972,0;.2366,-2.1696,0;.4227,-1.4875,0;-3.3092,2.518,0;-2.3245,2.6919,0;-3.657,4.4875,0;-2.6723,4.6614,0;-2.3683,-3.6578,0;-2.8643,-2.7895,0;-1.1278,-1.7974,0;-.6317,-2.6657,0;-3.4831,3.5027,0;-2.4984,3.6766,0;-1.5,-3.1618,0;-1.996,-2.2935,0;
Duplicates	ChEBI189307_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189307_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189307_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189307_s0.sdf