CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35919_p0 (11681)

Formula C₁₉H₃₁N

MW 273.46

InChIKey WOBQEMZVRFCMHV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 20

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 4.5574

PSA 12.03

MR 89.0737

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.12429

PM7_Total_Energy_ev -2939.41999

PM7_Electronic_Energy_ev -27324.37472

PM7_Dipole_Debye 1.66411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.4

PM7_LUMO_Energy_ev 3.459

PM7_COSMO_Area_square_ang 286.11

PM7_COSMO_Volue_cubic_ang 364.61

PM7_Electron_Affinity_ev -3.459

PM7_Ionization_Energy_ev 8.4

PM7_Energy_Gap_ev 11.859

PM7_Global_Hardness_ev 5.9295

PM7_Global_Softness_ev 0.16864828400371026

PM7_Chemical_Potential_ev -2.4705

PM7_Electronigativity_ev 2.4705

PM7_Back_Donation_Energy_ev -1.482375

PM7_Electrophilicity_ev 0.514661459650898

OPENEYE_Name (1~{S},2~{R},4~{S},5~{S},7~{R},10~{R},11~{R})-5-methyl-13-azapentacyclo[9.3.3.2^{4,7}.0^{1,10}.0^{2,7}]nonadecane

SMILES C1CC2CNCC3(C1)C2CCC45C3CC(CC4)C(C5)C

Canonical_SMILES C[C@H]1C[C@@]23CC[C@H]1C[C@H]3[C@@]13[C@H](CC2)[C@@H](CCC1)CNC3

InChI 1/C19H31N/c1-13-10-18-7-4-14(13)9-17(18)19-6-2-3-15(11-20-12-19)16(19)5-8-18/h13-17,20H,2-12H2,1H3

InChI_3D 1S/C19H31N/c1-13-10-18-7-4-14(13)9-17(18)19-6-2-3-15(11-20-12-19)16(19)5-8-18/h13-17,20H,2-12H2,1H3/t13-,14-,15-,16+,17+,18+,19-/m0/s1

AuxInfo 1/0/N:19,1,2,3,4,5,6,7,8,9,10,11,16,12,13,14,15,17,18,20/rA:51cCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s3;s4;;;;;s3s8;s2s10;s4s13;s8;s9s12;s6s7s9s15;s5s11s14s15;s16;s10s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;/rC:;-.5,-.866,0;-1.5719,-6.4426,0;-3.7986,-3.7889,0;-1.3268,-2.8454,0;-2.5116,-6.1006,0;-3.625,-4.7738,0;-.9795,-4.815,0;.8999,-5.499,0;.1736,-2.7169,0;-1.1532,-3.8302,0;-.8059,-5.7998,0;0,-1.7321,0;-3.0326,-3.1462,0;-1.9192,-4.473,0;.1338,-6.1418,0;-2.6853,-5.1158,0;-2.0929,-3.4882,0;1.4744,-7.2667,0;-.8112,-2.8905,0;-.4698,.171,0;.0868,.4924,0;-.883,-1.1874,0;-.883,-.5446,0;-1.1889,-6.764,0;-1.8219,-6.8756,0;-4.2685,-3.96,0;-4.0486,-3.3559,0;-.857,-2.6744,0;-1.0768,-3.2784,0;-2.5984,-6.593,0;-3.0116,-6.1006,0;-3.7118,-5.2662,0;-4.125,-4.7738,0;-.8927,-4.3226,0;-.4795,-4.815,0;1.3697,-5.328,0;1.1499,-5.9321,0;.2605,-3.2093,0;.6661,-2.63,0;-1.3242,-4.3,0;-.6833,-4.0012,0;-1.2757,-5.6288,0;-.4698,-1.9031,0;-3.1194,-2.6538,0;-2.3891,-4.302,0;-.1162,-6.5748,0;1.7958,-6.8837,0;1.153,-7.6497,0;1.8574,-7.5881,0;-1.1326,-2.5075,0;

Duplicates ChEBI35919_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35919_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35919_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35919_p0.sdf

Formula	C₁₉H₃₁N
MW	273.46
InChIKey	WOBQEMZVRFCMHV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	20
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	4.5574
PSA	12.03
MR	89.0737
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.12429
PM7_Total_Energy_ev	-2939.41999
PM7_Electronic_Energy_ev	-27324.37472
PM7_Dipole_Debye	1.66411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.4
PM7_LUMO_Energy_ev	3.459
PM7_COSMO_Area_square_ang	286.11
PM7_COSMO_Volue_cubic_ang	364.61
PM7_Electron_Affinity_ev	-3.459
PM7_Ionization_Energy_ev	8.4
PM7_Energy_Gap_ev	11.859
PM7_Global_Hardness_ev	5.9295
PM7_Global_Softness_ev	0.16864828400371026
PM7_Chemical_Potential_ev	-2.4705
PM7_Electronigativity_ev	2.4705
PM7_Back_Donation_Energy_ev	-1.482375
PM7_Electrophilicity_ev	0.514661459650898
OPENEYE_Name	(1~{S},2~{R},4~{S},5~{S},7~{R},10~{R},11~{R})-5-methyl-13-azapentacyclo[9.3.3.2^{4,7}.0^{1,10}.0^{2,7}]nonadecane
SMILES	C1CC2CNCC3(C1)C2CCC45C3CC(CC4)C(C5)C
Canonical_SMILES	C[C@H]1C[C@@]23CC[C@H]1C[C@H]3[C@@]13[C@H](CC2)[C@@H](CCC1)CNC3
InChI	1/C19H31N/c1-13-10-18-7-4-14(13)9-17(18)19-6-2-3-15(11-20-12-19)16(19)5-8-18/h13-17,20H,2-12H2,1H3
InChI_3D	1S/C19H31N/c1-13-10-18-7-4-14(13)9-17(18)19-6-2-3-15(11-20-12-19)16(19)5-8-18/h13-17,20H,2-12H2,1H3/t13-,14-,15-,16+,17+,18+,19-/m0/s1
AuxInfo	1/0/N:19,1,2,3,4,5,6,7,8,9,10,11,16,12,13,14,15,17,18,20/rA:51cCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s3;s4;;;;;s3s8;s2s10;s4s13;s8;s9s12;s6s7s9s15;s5s11s14s15;s16;s10s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;/rC:;-.5,-.866,0;-1.5719,-6.4426,0;-3.7986,-3.7889,0;-1.3268,-2.8454,0;-2.5116,-6.1006,0;-3.625,-4.7738,0;-.9795,-4.815,0;.8999,-5.499,0;.1736,-2.7169,0;-1.1532,-3.8302,0;-.8059,-5.7998,0;0,-1.7321,0;-3.0326,-3.1462,0;-1.9192,-4.473,0;.1338,-6.1418,0;-2.6853,-5.1158,0;-2.0929,-3.4882,0;1.4744,-7.2667,0;-.8112,-2.8905,0;-.4698,.171,0;.0868,.4924,0;-.883,-1.1874,0;-.883,-.5446,0;-1.1889,-6.764,0;-1.8219,-6.8756,0;-4.2685,-3.96,0;-4.0486,-3.3559,0;-.857,-2.6744,0;-1.0768,-3.2784,0;-2.5984,-6.593,0;-3.0116,-6.1006,0;-3.7118,-5.2662,0;-4.125,-4.7738,0;-.8927,-4.3226,0;-.4795,-4.815,0;1.3697,-5.328,0;1.1499,-5.9321,0;.2605,-3.2093,0;.6661,-2.63,0;-1.3242,-4.3,0;-.6833,-4.0012,0;-1.2757,-5.6288,0;-.4698,-1.9031,0;-3.1194,-2.6538,0;-2.3891,-4.302,0;-.1162,-6.5748,0;1.7958,-6.8837,0;1.153,-7.6497,0;1.8574,-7.5881,0;-1.1326,-2.5075,0;
Duplicates	ChEBI35919_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35919_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35919_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35919_p0.sdf