CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3332_p7 (1180)

Formula C₂₃H₃₀N₄

MW 362.52

InChIKey GSQUXSFTXJRLQJ-CHBRWYTONA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 3.5681

PSA 24.15

MR 125.784

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 410.31148

PM7_Total_Energy_ev -3958.84917

PM7_Electronic_Energy_ev -40239.20934

PM7_Dipole_Debye 11.54903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.136

PM7_LUMO_Energy_ev -5.858

PM7_COSMO_Area_square_ang 342.91

PM7_COSMO_Volue_cubic_ang 468.01

PM7_Electron_Affinity_ev 5.858

PM7_Ionization_Energy_ev 14.136

PM7_Energy_Gap_ev 8.278

PM7_Global_Hardness_ev 4.139

PM7_Global_Softness_ev 0.24160425223483933

PM7_Chemical_Potential_ev -9.997

PM7_Electronigativity_ev 9.997

PM7_Back_Donation_Energy_ev -1.03475

PM7_Electrophilicity_ev 12.072965571394057

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

SMILES c1ccc2c(c1)C3(CC[NH+](C3N2)C)C45c6ccccc6N(C4[NH+](CC5)C)C

Canonical_SMILES C[N@@H+]1CC[C@]2([C@@H]1Nc1c2cccc1)[C@@]12CC[N@H+]([C@H]2N(c2c1cccc2)C)C

InChI 1/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3/p+2/fC23H30N4/h25-26H/q+2

InChI_3D 1S/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3/p+2/t20-,21+,22+,23+/m1/s1

AuxInfo 1/1/N:22,23,21,1,2,3,4,5,6,7,8,13,14,15,16,9,10,11,12,17,18,19,20,24,26,27,25/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;;s9s13s17;s10s14s18s19;;;;s11s17;s12s18s21;s15s17s22;s16s18s23;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;s23;s23;s24;s26;s27;/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;1.3608,5.297,0;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;.8852,5.1428,0;1.8364,5.4512,0;1.2066,5.7726,0;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;4.7392,.8662,0;.0177,3.7032,0;

Duplicates ChEBI3332_p7;ChEBI38969_p7;ChEBI38970_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3332_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3332_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3332_p7.sdf

Formula	C₂₃H₃₀N₄
MW	362.52
InChIKey	GSQUXSFTXJRLQJ-CHBRWYTONA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	3.5681
PSA	24.15
MR	125.784
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	410.31148
PM7_Total_Energy_ev	-3958.84917
PM7_Electronic_Energy_ev	-40239.20934
PM7_Dipole_Debye	11.54903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.136
PM7_LUMO_Energy_ev	-5.858
PM7_COSMO_Area_square_ang	342.91
PM7_COSMO_Volue_cubic_ang	468.01
PM7_Electron_Affinity_ev	5.858
PM7_Ionization_Energy_ev	14.136
PM7_Energy_Gap_ev	8.278
PM7_Global_Hardness_ev	4.139
PM7_Global_Softness_ev	0.24160425223483933
PM7_Chemical_Potential_ev	-9.997
PM7_Electronigativity_ev	9.997
PM7_Back_Donation_Energy_ev	-1.03475
PM7_Electrophilicity_ev	12.072965571394057
OPENEYE_Name	(3~{R},3~{a}~{R},4~{R},8~{b}~{R})-8~{b}-[(3~{R},3~{a}~{R},8~{b}~{R})-3-methyl-2,3,3~{a},4-tetrahydro-1~{H}-pyrrolo[2,3-b]indol-3-ium-8~{b}-yl]-3,4-dimethyl-1,2,3,3~{a}-tetrahydropyrrolo[2,3-b]indol-3-ium
SMILES	c1ccc2c(c1)C3(CC[NH+](C3N2)C)C45c6ccccc6N(C4[NH+](CC5)C)C
Canonical_SMILES	C[N@@H+]1CC[C@]2([C@@H]1Nc1c2cccc1)[C@@]12CC[N@H+]([C@H]2N(c2c1cccc2)C)C
InChI	1/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3/p+2/fC23H30N4/h25-26H/q+2
InChI_3D	1S/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3/p+2/t20-,21+,22+,23+/m1/s1
AuxInfo	1/1/N:22,23,21,1,2,3,4,5,6,7,8,13,14,15,16,9,10,11,12,17,18,19,20,24,26,27,25/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;;s9s13s17;s10s14s18s19;;;;s11s17;s12s18s21;s15s17s22;s16s18s23;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;s23;s23;s24;s26;s27;/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;1.3608,5.297,0;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;.8852,5.1428,0;1.8364,5.4512,0;1.2066,5.7726,0;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;4.7392,.8662,0;.0177,3.7032,0;
Duplicates	ChEBI3332_p7;ChEBI38969_p7;ChEBI38970_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3332_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3332_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3332_p7.sdf