CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36372_p7 (11801)

Formula C₂₀H₂₇N₂

MW 295.45

InChIKey IXXKGILOHWFLII-DCAAYZHYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 3

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 3.63

logP 4.3213

PSA 20.23

MR 99.3724

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.55128

PM7_Total_Energy_ev -3186.24809

PM7_Electronic_Energy_ev -28306.682

PM7_Dipole_Debye 6.40196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.192

PM7_LUMO_Energy_ev -3.363

PM7_COSMO_Area_square_ang 318.38

PM7_COSMO_Volue_cubic_ang 391.07

PM7_Electron_Affinity_ev 3.363

PM7_Ionization_Energy_ev 11.192

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -7.2775

PM7_Electronigativity_ev 7.2775

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 6.764849437986972

OPENEYE_Name (1~{R},14~{R},15~{E},17~{R},18~{S})-15-ethylidene-17,18-dimethyl-10-aza-17-azoniatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene

SMILES c1ccc2c(c1)c3c([nH]2)CCC4C(=CC)C[NH+](C(C3)C4C)C

Canonical_SMILES C/C=C1/C[N@@H+](C)[C@H]2[C@H]([C@H]1CCc1c(C2)c2c([nH]1)cccc2)C

InChI 1/C20H26N2/c1-4-14-12-22(3)20-11-17-16-7-5-6-8-18(16)21-19(17)10-9-15(14)13(20)2/h4-8,13,15,20-21H,9-12H2,1-3H3/p+1/fC20H27N2/h22H/q+1

InChI_3D 1S/C20H26N2/c1-4-14-12-22(3)20-11-17-16-7-5-6-8-18(16)21-19(17)10-9-15(14)13(20)2/h4-8,13,15,20-21H,9-12H2,1-3H3/p+1/b14-4-/t13-,15+,20+/m0/s1

AuxInfo 1/1/N:18,19,20,10,1,2,3,4,14,12,11,13,16,9,15,5,6,7,8,17,21,22/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;w9;s6;s8;s9;s12;s9s14;s15;s11s16;s10;s16;;s7s8;s13s17s20;s1;s2;s3;s4;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:-.878,-.5857,0;;-1.8223,-.1159,0;-.0662,1.0555,0;-1.89,.9315,0;-2.7236,1.5856,0;-1.0122,1.5171,0;-2.3561,2.5805,0;-5.7417,3.4726,0;-6.2417,4.3386,0;-3.6998,1.1491,0;-2.7971,3.5487,0;-6.273,2.5565,0;-3.7856,3.9229,0;-4.6794,3.4746,0;-4.159,2.5565,0;-4.6832,1.6457,0;-7.2417,4.3387,0;-3.3941,1.9124,0;-7.3844,1.0427,0;-1.2965,2.5383,0;-5.7417,1.6461,0;-.8464,-1.0847,0;.448,-.2219,0;-2.2386,-.3928,0;.3493,1.3336,0;-5.9917,4.7716,0;-3.398,.7505,0;-4.0201,.7651,0;-2.7478,4.0463,0;-2.3038,3.6305,0;-6.6552,2.2342,0;-6.6561,2.8778,0;-4.1126,4.3011,0;-3.4992,4.3328,0;-4.795,3.961,0;-3.7744,2.876,0;-4.7991,1.1593,0;-7.2417,3.8387,0;-7.2417,4.8387,0;-7.7417,4.3387,0;-3.072,2.2948,0;-3.7161,1.5299,0;-3.0116,1.5903,0;-7.212,.5733,0;-7.5568,1.512,0;-7.8537,.8702,0;-.9862,2.9304,0;-5.6542,1.1538,0;

Duplicates ChEBI36372_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36372_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36372_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36372_p7.sdf

Formula	C₂₀H₂₇N₂
MW	295.45
InChIKey	IXXKGILOHWFLII-DCAAYZHYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	3
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	3.63
logP	4.3213
PSA	20.23
MR	99.3724
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.55128
PM7_Total_Energy_ev	-3186.24809
PM7_Electronic_Energy_ev	-28306.682
PM7_Dipole_Debye	6.40196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.192
PM7_LUMO_Energy_ev	-3.363
PM7_COSMO_Area_square_ang	318.38
PM7_COSMO_Volue_cubic_ang	391.07
PM7_Electron_Affinity_ev	3.363
PM7_Ionization_Energy_ev	11.192
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-7.2775
PM7_Electronigativity_ev	7.2775
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	6.764849437986972
OPENEYE_Name	(1~{R},14~{R},15~{E},17~{R},18~{S})-15-ethylidene-17,18-dimethyl-10-aza-17-azoniatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene
SMILES	c1ccc2c(c1)c3c([nH]2)CCC4C(=CC)C[NH+](C(C3)C4C)C
Canonical_SMILES	C/C=C1/C[N@@H+](C)[C@H]2[C@H]([C@H]1CCc1c(C2)c2c([nH]1)cccc2)C
InChI	1/C20H26N2/c1-4-14-12-22(3)20-11-17-16-7-5-6-8-18(16)21-19(17)10-9-15(14)13(20)2/h4-8,13,15,20-21H,9-12H2,1-3H3/p+1/fC20H27N2/h22H/q+1
InChI_3D	1S/C20H26N2/c1-4-14-12-22(3)20-11-17-16-7-5-6-8-18(16)21-19(17)10-9-15(14)13(20)2/h4-8,13,15,20-21H,9-12H2,1-3H3/p+1/b14-4-/t13-,15+,20+/m0/s1
AuxInfo	1/1/N:18,19,20,10,1,2,3,4,14,12,11,13,16,9,15,5,6,7,8,17,21,22/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;w9;s6;s8;s9;s12;s9s14;s15;s11s16;s10;s16;;s7s8;s13s17s20;s1;s2;s3;s4;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:-.878,-.5857,0;;-1.8223,-.1159,0;-.0662,1.0555,0;-1.89,.9315,0;-2.7236,1.5856,0;-1.0122,1.5171,0;-2.3561,2.5805,0;-5.7417,3.4726,0;-6.2417,4.3386,0;-3.6998,1.1491,0;-2.7971,3.5487,0;-6.273,2.5565,0;-3.7856,3.9229,0;-4.6794,3.4746,0;-4.159,2.5565,0;-4.6832,1.6457,0;-7.2417,4.3387,0;-3.3941,1.9124,0;-7.3844,1.0427,0;-1.2965,2.5383,0;-5.7417,1.6461,0;-.8464,-1.0847,0;.448,-.2219,0;-2.2386,-.3928,0;.3493,1.3336,0;-5.9917,4.7716,0;-3.398,.7505,0;-4.0201,.7651,0;-2.7478,4.0463,0;-2.3038,3.6305,0;-6.6552,2.2342,0;-6.6561,2.8778,0;-4.1126,4.3011,0;-3.4992,4.3328,0;-4.795,3.961,0;-3.7744,2.876,0;-4.7991,1.1593,0;-7.2417,3.8387,0;-7.2417,4.8387,0;-7.7417,4.3387,0;-3.072,2.2948,0;-3.7161,1.5299,0;-3.0116,1.5903,0;-7.212,.5733,0;-7.5568,1.512,0;-7.8537,.8702,0;-.9862,2.9304,0;-5.6542,1.1538,0;
Duplicates	ChEBI36372_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36372_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36372_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36372_p7.sdf