CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35655_s0_p7 (11622)

Formula C₂₂H₃₈N

MW 316.55

InChIKey ICKQFGPZAUSMPE-NKVIDWHUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.25

logP 5.5015

PSA 4.44

MR 104.552

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.02064

PM7_Total_Energy_ev -3396.66479

PM7_Electronic_Energy_ev -33929.74846

PM7_Dipole_Debye 14.9909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.453

PM7_LUMO_Energy_ev -3.407

PM7_COSMO_Area_square_ang 336.91

PM7_COSMO_Volue_cubic_ang 433.01

PM7_Electron_Affinity_ev 3.407

PM7_Ionization_Energy_ev 12.453

PM7_Energy_Gap_ev 9.046

PM7_Global_Hardness_ev 4.523

PM7_Global_Softness_ev 0.22109219544550077

PM7_Chemical_Potential_ev -7.93

PM7_Electronigativity_ev 7.93

PM7_Back_Donation_Energy_ev -1.13075

PM7_Electrophilicity_ev 6.951680300685386

OPENEYE_Name (1~{R},2~{R},5~{R},6~{S},7~{R},9~{S},12~{R},13~{S},18~{R})-6,7,13-trimethyl-7-azoniapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icosane

SMILES C1CCC2(C(C1)CCC3C2CCC45C3CCC4C([NH+](C5)C)C)C

Canonical_SMILES C[N@@H+]1C[C@@]23[C@H]([C@@H]1C)CC[C@@H]3[C@H]1[C@@H](CC2)[C@@]2(C)CCCC[C@@H]2CC1

InChI 1/C22H37N/c1-15-18-9-10-20-17-8-7-16-6-4-5-12-21(16,2)19(17)11-13-22(18,20)14-23(15)3/h15-20H,4-14H2,1-3H3/p+1/fC22H38N/h23H/q+1

InChI_3D 1S/C22H37N/c1-15-18-9-10-20-17-8-7-16-6-4-5-12-21(16,2)19(17)11-13-22(18,20)14-23(15)3/h15-20H,4-14H2,1-3H3/p+1/t15-,16+,17+,18-,19+,20+,21-,22+/m0/s1

AuxInfo 1/1/N:20,21,22,1,2,3,4,5,7,6,8,10,9,11,17,12,13,16,15,14,19,18,23/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;s6;;s8;s2;;s3s4;s5;s6s13;s8s13;s7;s16;s9s11s14s16;s10s12s15;s17;s19;;s11s17s22;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;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;.005,1.0056,0;.8635,-.5043,0;2.6013,-.5162,0;3.4771,-.0204,0;5.3118,1.1476,0;5.9178,1.9542,0;2.6207,2.5059,0;3.5049,2.9997,0;.8737,1.5069,0;3.7959,3.31,0;1.7368,-.0103,0;3.4821,.982,0;4.3575,1.4749,0;2.6131,1.4981,0;5.3382,2.7778,0;5.3564,3.7861,0;4.3738,2.4836,0;1.7427,.9969,0;5.7511,5.491,0;.8734,.5025,0;2.9035,5.0171,0;4.4031,4.115,0;-.1733,-.469,0;-.492,.0893,0;-.4877,.9204,0;-.1652,1.4758,0;1.182,-.8897,0;.5397,-.8853,0;2.9198,-.9017,0;2.2773,-.8971,0;3.97,.0634,0;3.6447,-.4915,0;5.7407,.8907,0;5.1011,.6942,0;6.2945,2.283,0;6.2841,1.6138,0;2.1275,2.4239,0;2.4554,2.9778,0;3.1888,3.3871,0;3.8313,3.3785,0;.5533,1.8907,0;1.1969,1.8884,0;3.4184,2.9822,0;3.4304,3.6512,0;2.1713,.2372,0;3.0469,.7358,0;4.403,.977,0;3.0486,1.7438,0;5.8162,2.9244,0;5.8526,3.7249,0;5.264,5.6038,0;6.2382,5.3782,0;5.8639,5.9781,0;1.1206,.0679,0;.6263,.9372,0;.4388,.2553,0;2.6458,4.5886,0;3.1613,5.4455,0;2.4751,5.2748,0;4.6147,4.568,0;

Duplicates ChEBI35655_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35655_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35655_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35655_s0_p7.sdf

Formula	C₂₂H₃₈N
MW	316.55
InChIKey	ICKQFGPZAUSMPE-NKVIDWHUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.25
logP	5.5015
PSA	4.44
MR	104.552
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.02064
PM7_Total_Energy_ev	-3396.66479
PM7_Electronic_Energy_ev	-33929.74846
PM7_Dipole_Debye	14.9909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.453
PM7_LUMO_Energy_ev	-3.407
PM7_COSMO_Area_square_ang	336.91
PM7_COSMO_Volue_cubic_ang	433.01
PM7_Electron_Affinity_ev	3.407
PM7_Ionization_Energy_ev	12.453
PM7_Energy_Gap_ev	9.046
PM7_Global_Hardness_ev	4.523
PM7_Global_Softness_ev	0.22109219544550077
PM7_Chemical_Potential_ev	-7.93
PM7_Electronigativity_ev	7.93
PM7_Back_Donation_Energy_ev	-1.13075
PM7_Electrophilicity_ev	6.951680300685386
OPENEYE_Name	(1~{R},2~{R},5~{R},6~{S},7~{R},9~{S},12~{R},13~{S},18~{R})-6,7,13-trimethyl-7-azoniapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icosane
SMILES	C1CCC2(C(C1)CCC3C2CCC45C3CCC4C([NH+](C5)C)C)C
Canonical_SMILES	C[N@@H+]1C[C@@]23[C@H]([C@@H]1C)CC[C@@H]3[C@H]1[C@@H](CC2)[C@@]2(C)CCCC[C@@H]2CC1
InChI	1/C22H37N/c1-15-18-9-10-20-17-8-7-16-6-4-5-12-21(16,2)19(17)11-13-22(18,20)14-23(15)3/h15-20H,4-14H2,1-3H3/p+1/fC22H38N/h23H/q+1
InChI_3D	1S/C22H37N/c1-15-18-9-10-20-17-8-7-16-6-4-5-12-21(16,2)19(17)11-13-22(18,20)14-23(15)3/h15-20H,4-14H2,1-3H3/p+1/t15-,16+,17+,18-,19+,20+,21-,22+/m0/s1
AuxInfo	1/1/N:20,21,22,1,2,3,4,5,7,6,8,10,9,11,17,12,13,16,15,14,19,18,23/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;s6;;s8;s2;;s3s4;s5;s6s13;s8s13;s7;s16;s9s11s14s16;s10s12s15;s17;s19;;s11s17s22;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;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;.005,1.0056,0;.8635,-.5043,0;2.6013,-.5162,0;3.4771,-.0204,0;5.3118,1.1476,0;5.9178,1.9542,0;2.6207,2.5059,0;3.5049,2.9997,0;.8737,1.5069,0;3.7959,3.31,0;1.7368,-.0103,0;3.4821,.982,0;4.3575,1.4749,0;2.6131,1.4981,0;5.3382,2.7778,0;5.3564,3.7861,0;4.3738,2.4836,0;1.7427,.9969,0;5.7511,5.491,0;.8734,.5025,0;2.9035,5.0171,0;4.4031,4.115,0;-.1733,-.469,0;-.492,.0893,0;-.4877,.9204,0;-.1652,1.4758,0;1.182,-.8897,0;.5397,-.8853,0;2.9198,-.9017,0;2.2773,-.8971,0;3.97,.0634,0;3.6447,-.4915,0;5.7407,.8907,0;5.1011,.6942,0;6.2945,2.283,0;6.2841,1.6138,0;2.1275,2.4239,0;2.4554,2.9778,0;3.1888,3.3871,0;3.8313,3.3785,0;.5533,1.8907,0;1.1969,1.8884,0;3.4184,2.9822,0;3.4304,3.6512,0;2.1713,.2372,0;3.0469,.7358,0;4.403,.977,0;3.0486,1.7438,0;5.8162,2.9244,0;5.8526,3.7249,0;5.264,5.6038,0;6.2382,5.3782,0;5.8639,5.9781,0;1.1206,.0679,0;.6263,.9372,0;.4388,.2553,0;2.6458,4.5886,0;3.1613,5.4455,0;2.4751,5.2748,0;4.6147,4.568,0;
Duplicates	ChEBI35655_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35655_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35655_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35655_s0_p7.sdf