CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI87_p7 (104)

Formula C₂₂H₂₈N₄

MW 348.49

InChIKey HOYXPMHLHJOGHD-VHAKGUETNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.6168

PSA 32.94

MR 120.883

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 414.25311

PM7_Total_Energy_ev -3808.99304

PM7_Electronic_Energy_ev -37445.61659

PM7_Dipole_Debye 11.36012

PM7_Point_Group C2

PM7_HOMO_Energy_ev -14.424

PM7_LUMO_Energy_ev -5.936

PM7_COSMO_Area_square_ang 330.06

PM7_COSMO_Volue_cubic_ang 437.53

PM7_Electron_Affinity_ev 5.936

PM7_Ionization_Energy_ev 14.424

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -10.18

PM7_Electronigativity_ev 10.18

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 12.20928369462771

OPENEYE_Name (3~{S},3~{a}~{S},8~{b}~{S})-8~{b}-[(3~{S},3~{a}~{S},8~{b}~{S})-3-methyl-2,3,3~{a},4-tetrahydro-1~{H}-pyrrolo[2,3-b]indol-3-ium-8~{b}-yl]-3-methyl-2,3,3~{a},4-tetrahydro-1~{H}-pyrrolo[2,3-b]indol-3-ium

SMILES c1ccc2c(c1)C3(CC[NH+](C3N2)C)C45c6ccccc6NC4[NH+](CC5)C

Canonical_SMILES C[N@H+]1CC[C@@]2([C@H]1Nc1c2cccc1)[C@@]12CC[N@@H+]([C@@H]1Nc1c2cccc1)C

InChI 1/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/p+2/fC22H28N4/h25-26H/q+2

InChI_3D 1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/p+2/t19-,20-,21+,22+/m0/s1

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,13,14,15,16,9,10,11,12,17,18,19,20,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;;s9s13s17;s10s14s18s19;;;s11s17;s12s18;s15s17s21;s16s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;/rC:.0051,1.0055,0;4.3608,3.0208,0;;4.3659,4.0263,0;.8736,1.5067,0;3.4923,2.5196,0;.8635,-.5043,0;3.5024,4.5306,0;1.7426,.9967,0;2.6233,3.0296,0;1.7415,-.0079,0;2.6244,4.0342,0;3.2838,2.1191,0;1.0821,1.9072,0;4.2379,1.8138,0;.128,2.2125,0;3.2908,.4981,0;1.0751,3.5282,0;2.6984,1.3061,0;1.6675,2.7202,0;4.4543,-.1654,0;-.8703,3.1057,0;2.6967,-.3194,0;1.6692,4.3457,0;4.2422,.8118,0;.1237,3.2145,0;-.4273,1.2566,0;4.7932,2.7697,0;-.4343,-.2478,0;4.8002,4.2742,0;.8754,2.0067,0;3.4905,2.0197,0;.86,-1.0043,0;3.5059,5.0306,0;2.8497,2.3672,0;3.4852,2.5768,0;1.5162,1.6591,0;.8808,1.4496,0;4.3397,2.3033,0;4.7354,1.7637,0;.0262,1.723,0;-.3694,2.2626,0;2.7908,.497,0;.7804,3.9321,0;4.943,-.0594,0;4.5604,-.6541,0;3.9657,-.2715,0;-.8159,2.6087,0;-.9247,3.6028,0;-1.3674,3.0513,0;2.8509,-.795,0;1.515,4.8214,0;4.7392,.8662,0;.0177,3.7032,0;

Duplicates ChEBI87_p7;ChEBI38953_p7;ChEBI38955_s0_p7;ChEBI38971_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI87_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI87_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI87_p7.sdf

Formula	C₂₂H₂₈N₄
MW	348.49
InChIKey	HOYXPMHLHJOGHD-VHAKGUETNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.6168
PSA	32.94
MR	120.883
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	414.25311
PM7_Total_Energy_ev	-3808.99304
PM7_Electronic_Energy_ev	-37445.61659
PM7_Dipole_Debye	11.36012
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-14.424
PM7_LUMO_Energy_ev	-5.936
PM7_COSMO_Area_square_ang	330.06
PM7_COSMO_Volue_cubic_ang	437.53
PM7_Electron_Affinity_ev	5.936
PM7_Ionization_Energy_ev	14.424
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-10.18
PM7_Electronigativity_ev	10.18
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	12.20928369462771
OPENEYE_Name	(3~{S},3~{a}~{S},8~{b}~{S})-8~{b}-[(3~{S},3~{a}~{S},8~{b}~{S})-3-methyl-2,3,3~{a},4-tetrahydro-1~{H}-pyrrolo[2,3-b]indol-3-ium-8~{b}-yl]-3-methyl-2,3,3~{a},4-tetrahydro-1~{H}-pyrrolo[2,3-b]indol-3-ium
SMILES	c1ccc2c(c1)C3(CC[NH+](C3N2)C)C45c6ccccc6NC4[NH+](CC5)C
Canonical_SMILES	C[N@H+]1CC[C@@]2([C@H]1Nc1c2cccc1)[C@@]12CC[N@@H+]([C@@H]1Nc1c2cccc1)C
InChI	1/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/p+2/fC22H28N4/h25-26H/q+2
InChI_3D	1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/p+2/t19-,20-,21+,22+/m0/s1
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,13,14,15,16,9,10,11,12,17,18,19,20,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;;s9s13s17;s10s14s18s19;;;s11s17;s12s18;s15s17s21;s16s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;/rC:.0051,1.0055,0;4.3608,3.0208,0;;4.3659,4.0263,0;.8736,1.5067,0;3.4923,2.5196,0;.8635,-.5043,0;3.5024,4.5306,0;1.7426,.9967,0;2.6233,3.0296,0;1.7415,-.0079,0;2.6244,4.0342,0;3.2838,2.1191,0;1.0821,1.9072,0;4.2379,1.8138,0;.128,2.2125,0;3.2908,.4981,0;1.0751,3.5282,0;2.6984,1.3061,0;1.6675,2.7202,0;4.4543,-.1654,0;-.8703,3.1057,0;2.6967,-.3194,0;1.6692,4.3457,0;4.2422,.8118,0;.1237,3.2145,0;-.4273,1.2566,0;4.7932,2.7697,0;-.4343,-.2478,0;4.8002,4.2742,0;.8754,2.0067,0;3.4905,2.0197,0;.86,-1.0043,0;3.5059,5.0306,0;2.8497,2.3672,0;3.4852,2.5768,0;1.5162,1.6591,0;.8808,1.4496,0;4.3397,2.3033,0;4.7354,1.7637,0;.0262,1.723,0;-.3694,2.2626,0;2.7908,.497,0;.7804,3.9321,0;4.943,-.0594,0;4.5604,-.6541,0;3.9657,-.2715,0;-.8159,2.6087,0;-.9247,3.6028,0;-1.3674,3.0513,0;2.8509,-.795,0;1.515,4.8214,0;4.7392,.8662,0;.0177,3.7032,0;
Duplicates	ChEBI87_p7;ChEBI38953_p7;ChEBI38955_s0_p7;ChEBI38971_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI87_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI87_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI87_p7.sdf