CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27965_p7 (7949)

Formula C₂₄H₄₂N₂

MW 358.61

InChIKey GPLGAQQQNWMVMM-RCWFZKSANA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 68

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 3.5446

PSA 8.88

MR 117.845

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 289.95361

PM7_Total_Energy_ev -3874.1499

PM7_Electronic_Energy_ev -39607.29567

PM7_Dipole_Debye 7.69375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.428

PM7_LUMO_Energy_ev -5.405

PM7_COSMO_Area_square_ang 388.04

PM7_COSMO_Volue_cubic_ang 495.47

PM7_Electron_Affinity_ev 5.405

PM7_Ionization_Energy_ev 14.428

PM7_Energy_Gap_ev 9.023

PM7_Global_Hardness_ev 4.5115

PM7_Global_Softness_ev 0.2216557685913776

PM7_Chemical_Potential_ev -9.9165

PM7_Electronigativity_ev 9.9165

PM7_Back_Donation_Energy_ev -1.127875

PM7_Electrophilicity_ev 10.898478582511359

OPENEYE_Name dimethyl-[(1~{R},2~{S},5~{S},6~{S},7~{S},9~{R},12~{S},13~{R},16~{S})-6,7,13-trimethyl-7-azoniapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-18-en-16-yl]ammonium

SMILES C1=C2CC(CCC2(C3CCC45C[NH+](C(C4CCC5C3C1)C)C)C)[NH+](C)C

Canonical_SMILES C[NH+]([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H]([N@H+](C2)C)C)C1)C)C

InChI 1/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/p+2/fC24H42N2/h25-26H/q+2

InChI_3D 1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/p+2/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1

AuxInfo 1/1/N:20,21,23,24,22,1,3,6,5,8,7,9,10,4,11,17,2,16,12,15,13,14,18,19,26,25/E:(3,4)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;s8;s7;;s3;s7s12;s5s12;s6;s4s8;s15;s2s9s13;s10s11s14s15;s17;s18;;;;s11s17s22;s16s23s24;s1;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;s23;s23;s24;s24;s24;s25;s26;/rC:2.6013,-.5162,0;1.7368,-.0103,0;3.4771,-.0204,0;.8635,-.5043,0;5.3118,1.1476,0;5.9178,1.9542,0;2.6207,2.5059,0;.005,1.0056,0;.8737,1.5069,0;3.5049,2.9997,0;3.7959,3.31,0;3.4821,.982,0;2.6131,1.4981,0;4.3575,1.4749,0;5.3382,2.7778,0;;5.3564,3.7861,0;1.7427,.9969,0;4.3738,2.4836,0;7.0932,3.5718,0;.8734,.5025,0;5.1436,5.7006,0;-.6934,-1.876,0;-1.2847,-.5913,0;4.4031,4.115,0;-.3467,-.938,0;2.5977,-1.0162,0;3.97,.0634,0;3.6447,-.4915,0;1.182,-.8897,0;.5397,-.8853,0;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;-.4877,.9204,0;-.1652,1.4758,0;.5533,1.8907,0;1.1969,1.8884,0;3.1888,3.3871,0;3.8312,3.3785,0;3.4184,2.9822,0;3.4304,3.6512,0;3.0469,.7358,0;3.0486,1.7438,0;4.403,.977,0;5.8162,2.9244,0;-.492,.0893,0;5.4692,4.2732,0;7.1545,4.068,0;7.032,3.0755,0;7.5895,3.5106,0;1.1206,.0679,0;.6263,.9372,0;.4388,.2553,0;4.6905,5.9122,0;5.5966,5.4891,0;5.3551,6.1537,0;-.2244,-2.0493,0;-.8667,-2.3449,0;-1.1624,-1.7026,0;-1.458,-1.0603,0;-1.1113,-.1223,0;-1.7537,-.4179,0;3.9746,4.3727,0;.1223,-1.1113,0;

Duplicates ChEBI27965_p7;ChEBI95174_s0_p7;ChEBI192419_m3_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27965_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27965_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27965_p7.sdf

Formula	C₂₄H₄₂N₂
MW	358.61
InChIKey	GPLGAQQQNWMVMM-RCWFZKSANA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	68
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	3.5446
PSA	8.88
MR	117.845
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	289.95361
PM7_Total_Energy_ev	-3874.1499
PM7_Electronic_Energy_ev	-39607.29567
PM7_Dipole_Debye	7.69375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.428
PM7_LUMO_Energy_ev	-5.405
PM7_COSMO_Area_square_ang	388.04
PM7_COSMO_Volue_cubic_ang	495.47
PM7_Electron_Affinity_ev	5.405
PM7_Ionization_Energy_ev	14.428
PM7_Energy_Gap_ev	9.023
PM7_Global_Hardness_ev	4.5115
PM7_Global_Softness_ev	0.2216557685913776
PM7_Chemical_Potential_ev	-9.9165
PM7_Electronigativity_ev	9.9165
PM7_Back_Donation_Energy_ev	-1.127875
PM7_Electrophilicity_ev	10.898478582511359
OPENEYE_Name	dimethyl-[(1~{R},2~{S},5~{S},6~{S},7~{S},9~{R},12~{S},13~{R},16~{S})-6,7,13-trimethyl-7-azoniapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-18-en-16-yl]ammonium
SMILES	C1=C2CC(CCC2(C3CCC45C[NH+](C(C4CCC5C3C1)C)C)C)[NH+](C)C
Canonical_SMILES	C[NH+]([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H]([N@H+](C2)C)C)C1)C)C
InChI	1/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/p+2/fC24H42N2/h25-26H/q+2
InChI_3D	1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/p+2/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1
AuxInfo	1/1/N:20,21,23,24,22,1,3,6,5,8,7,9,10,4,11,17,2,16,12,15,13,14,18,19,26,25/E:(3,4)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;s8;s7;;s3;s7s12;s5s12;s6;s4s8;s15;s2s9s13;s10s11s14s15;s17;s18;;;;s11s17s22;s16s23s24;s1;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;s23;s23;s24;s24;s24;s25;s26;/rC:2.6013,-.5162,0;1.7368,-.0103,0;3.4771,-.0204,0;.8635,-.5043,0;5.3118,1.1476,0;5.9178,1.9542,0;2.6207,2.5059,0;.005,1.0056,0;.8737,1.5069,0;3.5049,2.9997,0;3.7959,3.31,0;3.4821,.982,0;2.6131,1.4981,0;4.3575,1.4749,0;5.3382,2.7778,0;;5.3564,3.7861,0;1.7427,.9969,0;4.3738,2.4836,0;7.0932,3.5718,0;.8734,.5025,0;5.1436,5.7006,0;-.6934,-1.876,0;-1.2847,-.5913,0;4.4031,4.115,0;-.3467,-.938,0;2.5977,-1.0162,0;3.97,.0634,0;3.6447,-.4915,0;1.182,-.8897,0;.5397,-.8853,0;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;-.4877,.9204,0;-.1652,1.4758,0;.5533,1.8907,0;1.1969,1.8884,0;3.1888,3.3871,0;3.8312,3.3785,0;3.4184,2.9822,0;3.4304,3.6512,0;3.0469,.7358,0;3.0486,1.7438,0;4.403,.977,0;5.8162,2.9244,0;-.492,.0893,0;5.4692,4.2732,0;7.1545,4.068,0;7.032,3.0755,0;7.5895,3.5106,0;1.1206,.0679,0;.6263,.9372,0;.4388,.2553,0;4.6905,5.9122,0;5.5966,5.4891,0;5.3551,6.1537,0;-.2244,-2.0493,0;-.8667,-2.3449,0;-1.1624,-1.7026,0;-1.458,-1.0603,0;-1.1113,-.1223,0;-1.7537,-.4179,0;3.9746,4.3727,0;.1223,-1.1113,0;
Duplicates	ChEBI27965_p7;ChEBI95174_s0_p7;ChEBI192419_m3_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27965_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27965_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27965_p7.sdf