CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35919_p7 (11682)

Formula C₁₉H₃₂N

MW 274.47

InChIKey WOBQEMZVRFCMHV-GGERVPMMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 4.7716

PSA 16.61

MR 90.0364

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.94455

PM7_Total_Energy_ev -2946.96605

PM7_Electronic_Energy_ev -27740.89609

PM7_Dipole_Debye 11.29774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.914

PM7_LUMO_Energy_ev -3.222

PM7_COSMO_Area_square_ang 287.32

PM7_COSMO_Volue_cubic_ang 367.05

PM7_Electron_Affinity_ev 3.222

PM7_Ionization_Energy_ev 12.914

PM7_Energy_Gap_ev 9.692

PM7_Global_Hardness_ev 4.846

PM7_Global_Softness_ev 0.20635575732562939

PM7_Chemical_Potential_ev -8.068

PM7_Electronigativity_ev 8.068

PM7_Back_Donation_Energy_ev -1.2115

PM7_Electrophilicity_ev 6.71611886091622

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

SMILES C1CC2C[NH2+]CC3(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)C[NH2+]C3

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/p+1/fC19H32N/h20H/q+1

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/p+1/t13-,14-,15-,16+,17+,18+,19-/m0/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,10,11,16,12,13,14,15,17,18,20/F:m/rA:52cCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:;-.5,-.866,0;1.4645,-7.1583,0;-1.7907,-5.9735,0;-.1218,-3.9204,0;.4797,-7.3319,0;-1.1479,-6.7395,0;1.1637,-5.4525,0;3.1333,-5.1052,0;.1736,-2.7169,0;.5209,-4.6865,0;1.8065,-6.2186,0;0,-1.7321,0;-1.4487,-5.0338,0;.1789,-5.6262,0;2.7913,-6.0449,0;-.1631,-6.5659,0;-.4639,-4.8601,0;4.5147,-6.3488,0;.3473,-3.7017,0;-.4698,.171,0;.0868,.4924,0;-.883,-1.1874,0;-.883,-.5446,0;1.9569,-7.2451,0;1.4645,-7.6583,0;-2.1121,-6.3565,0;-2.2237,-5.7235,0;.1995,-3.5374,0;.3112,-4.1704,0;.6507,-7.8018,0;.0467,-7.5819,0;-.9769,-7.2094,0;-1.5809,-6.9895,0;.9927,-4.9827,0;1.5967,-5.2025,0;3.4547,-4.7222,0;3.5664,-5.3552,0;.6661,-2.63,0;-.3188,-2.8037,0;1.0133,-4.5997,0;.6078,-5.1789,0;1.3141,-6.3054,0;-.4698,-1.9031,0;-1.7701,-4.6507,0;-.3135,-5.713,0;2.7913,-6.5449,0;4.6016,-5.8564,0;4.4279,-6.8412,0;5.0071,-6.4356,0;.8397,-3.6148,0;-.1451,-3.7885,0;

Duplicates ChEBI35919_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35919_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35919_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35919_p7.sdf

Formula	C₁₉H₃₂N
MW	274.47
InChIKey	WOBQEMZVRFCMHV-GGERVPMMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	4.7716
PSA	16.61
MR	90.0364
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.94455
PM7_Total_Energy_ev	-2946.96605
PM7_Electronic_Energy_ev	-27740.89609
PM7_Dipole_Debye	11.29774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.914
PM7_LUMO_Energy_ev	-3.222
PM7_COSMO_Area_square_ang	287.32
PM7_COSMO_Volue_cubic_ang	367.05
PM7_Electron_Affinity_ev	3.222
PM7_Ionization_Energy_ev	12.914
PM7_Energy_Gap_ev	9.692
PM7_Global_Hardness_ev	4.846
PM7_Global_Softness_ev	0.20635575732562939
PM7_Chemical_Potential_ev	-8.068
PM7_Electronigativity_ev	8.068
PM7_Back_Donation_Energy_ev	-1.2115
PM7_Electrophilicity_ev	6.71611886091622
OPENEYE_Name	(1~{S},2~{R},4~{S},5~{S},7~{R},10~{R},11~{R})-5-methyl-13-azoniapentacyclo[9.3.3.2^{4,7}.0^{1,10}.0^{2,7}]nonadecane
SMILES	C1CC2C[NH2+]CC3(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)C[NH2+]C3
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/p+1/fC19H32N/h20H/q+1
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/p+1/t13-,14-,15-,16+,17+,18+,19-/m0/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,10,11,16,12,13,14,15,17,18,20/F:m/rA:52cCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:;-.5,-.866,0;1.4645,-7.1583,0;-1.7907,-5.9735,0;-.1218,-3.9204,0;.4797,-7.3319,0;-1.1479,-6.7395,0;1.1637,-5.4525,0;3.1333,-5.1052,0;.1736,-2.7169,0;.5209,-4.6865,0;1.8065,-6.2186,0;0,-1.7321,0;-1.4487,-5.0338,0;.1789,-5.6262,0;2.7913,-6.0449,0;-.1631,-6.5659,0;-.4639,-4.8601,0;4.5147,-6.3488,0;.3473,-3.7017,0;-.4698,.171,0;.0868,.4924,0;-.883,-1.1874,0;-.883,-.5446,0;1.9569,-7.2451,0;1.4645,-7.6583,0;-2.1121,-6.3565,0;-2.2237,-5.7235,0;.1995,-3.5374,0;.3112,-4.1704,0;.6507,-7.8018,0;.0467,-7.5819,0;-.9769,-7.2094,0;-1.5809,-6.9895,0;.9927,-4.9827,0;1.5967,-5.2025,0;3.4547,-4.7222,0;3.5664,-5.3552,0;.6661,-2.63,0;-.3188,-2.8037,0;1.0133,-4.5997,0;.6078,-5.1789,0;1.3141,-6.3054,0;-.4698,-1.9031,0;-1.7701,-4.6507,0;-.3135,-5.713,0;2.7913,-6.5449,0;4.6016,-5.8564,0;4.4279,-6.8412,0;5.0071,-6.4356,0;.8397,-3.6148,0;-.1451,-3.7885,0;
Duplicates	ChEBI35919_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35919_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35919_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35919_p7.sdf