CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI87_p0 (103)

Formula C₂₂H₂₆N₄

MW 346.47

InChIKey HOYXPMHLHJOGHD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 6

Number_Bonds 57

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.1884

PSA 30.54

MR 118.957

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.30633

PM7_Total_Energy_ev -3796.99804

PM7_Electronic_Energy_ev -36339.93705

PM7_Dipole_Debye 1.04522

PM7_Point_Group C2

PM7_HOMO_Energy_ev -7.994

PM7_LUMO_Energy_ev 0.544

PM7_COSMO_Area_square_ang 331.13

PM7_COSMO_Volue_cubic_ang 423.73

PM7_Electron_Affinity_ev -0.544

PM7_Ionization_Energy_ev 7.994

PM7_Energy_Gap_ev 8.538

PM7_Global_Hardness_ev 4.269

PM7_Global_Softness_ev 0.23424689622862496

PM7_Chemical_Potential_ev -3.725

PM7_Electronigativity_ev 3.725

PM7_Back_Donation_Energy_ev -1.06725

PM7_Electrophilicity_ev 1.625161044741157

OPENEYE_Name (3~{S},3~{a}~{S},8~{b}~{S})-8~{b}-[(3~{S},3~{a}~{S},8~{b}~{S})-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indol-8~{b}-yl]-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indole

SMILES c1ccc2c(c1)C3(CCN(C3N2)C)C45c6ccccc6NC4N(CC5)C

Canonical_SMILES CN1CC[C@@]2([C@H]1Nc1c2cccc1)[C@@]12CCN([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

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/t19-,20-,21+,22+/m0/s1

AuxInfo 1/0/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)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.0537,.2275,0;-.6878,3.7988,0;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;3.5855,.0942,0;.7804,3.9321,0;5.3459,.6333,0;4.7616,-.1783,0;5.4595,-.0646,0;-.98,3.3931,0;-.3957,4.2046,0;-1.0936,4.091,0;2.8509,-.795,0;1.515,4.8214,0;

Duplicates ChEBI87_p0;ChEBI38953_p0;ChEBI38955_s0_p0;ChEBI38971_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI87_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI87_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI87_p0.sdf

Formula	C₂₂H₂₆N₄
MW	346.47
InChIKey	HOYXPMHLHJOGHD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	6
Number_Bonds	57
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.1884
PSA	30.54
MR	118.957
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.30633
PM7_Total_Energy_ev	-3796.99804
PM7_Electronic_Energy_ev	-36339.93705
PM7_Dipole_Debye	1.04522
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-7.994
PM7_LUMO_Energy_ev	0.544
PM7_COSMO_Area_square_ang	331.13
PM7_COSMO_Volue_cubic_ang	423.73
PM7_Electron_Affinity_ev	-0.544
PM7_Ionization_Energy_ev	7.994
PM7_Energy_Gap_ev	8.538
PM7_Global_Hardness_ev	4.269
PM7_Global_Softness_ev	0.23424689622862496
PM7_Chemical_Potential_ev	-3.725
PM7_Electronigativity_ev	3.725
PM7_Back_Donation_Energy_ev	-1.06725
PM7_Electrophilicity_ev	1.625161044741157
OPENEYE_Name	(3~{S},3~{a}~{S},8~{b}~{S})-8~{b}-[(3~{S},3~{a}~{S},8~{b}~{S})-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indol-8~{b}-yl]-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indole
SMILES	c1ccc2c(c1)C3(CCN(C3N2)C)C45c6ccccc6NC4N(CC5)C
Canonical_SMILES	CN1CC[C@@]2([C@H]1Nc1c2cccc1)[C@@]12CCN([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
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/t19-,20-,21+,22+/m0/s1
AuxInfo	1/0/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)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.0537,.2275,0;-.6878,3.7988,0;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;3.5855,.0942,0;.7804,3.9321,0;5.3459,.6333,0;4.7616,-.1783,0;5.4595,-.0646,0;-.98,3.3931,0;-.3957,4.2046,0;-1.0936,4.091,0;2.8509,-.795,0;1.515,4.8214,0;
Duplicates	ChEBI87_p0;ChEBI38953_p0;ChEBI38955_s0_p0;ChEBI38971_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI87_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI87_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI87_p0.sdf