CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5741_p7 (2468)

Formula C₃₃H₄₁N₆

MW 521.73

InChIKey DPVWJPVYOXKFRQ-QGZPQZOBNA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 80

Number_Heavy_Atoms 39

Number_Rings 9

Number_Bonds 88

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 6

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 4.89

logP 5.2801

PSA 49.41

MR 180.426

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 672.2555

PM7_Total_Energy_ev -5697.66852

PM7_Electronic_Energy_ev -70121.62779

PM7_Dipole_Debye 13.35759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.959

PM7_LUMO_Energy_ev -7.867

PM7_COSMO_Area_square_ang 452.32

PM7_COSMO_Volue_cubic_ang 654.07

PM7_Electron_Affinity_ev 7.867

PM7_Ionization_Energy_ev 15.959

PM7_Energy_Gap_ev 8.092

PM7_Global_Hardness_ev 4.046

PM7_Global_Softness_ev 0.24715768660405338

PM7_Chemical_Potential_ev -11.913

PM7_Electronigativity_ev 11.913

PM7_Back_Donation_Energy_ev -1.0115

PM7_Electrophilicity_ev 17.538256178942166

OPENEYE_Name (3~{R},3~{a}~{R},8~{b}~{R})-5-[(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]-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)c4cccc5c4NC6C5(CC[NH+]6C)C78c9ccccc9NC7[NH+](CC8)C

Canonical_SMILES C[N@@H+]1CC[C@]2([C@@H]1Nc1c2cccc1)c1cccc2c1N[C@H]1[C@@]2(CC[N@H+]1C)[C@@]12CC[N@@H+]([C@@H]1Nc1c2cccc1)C

InChI 1/C33H38N6/c1-37-18-15-31(21-9-4-6-13-25(21)34-28(31)37)23-11-8-12-24-27(23)36-30-33(24,17-20-39(30)3)32-16-19-38(2)29(32)35-26-14-7-5-10-22(26)32/h4-14,28-30,34-36H,15-20H2,1-3H3/p+3/fC33H41N6/h37-39H/q+3

InChI_3D 1S/C33H38N6/c1-37-18-15-31(21-9-4-6-13-25(21)34-28(31)37)23-11-8-12-24-27(23)36-30-33(24,17-20-39(30)3)32-16-19-38(2)29(32)35-26-14-7-5-10-22(26)32/h4-14,28-30,34-36H,15-20H2,1-3H3/p+3/t28-,29+,30-,31-,32-,33+/m1/s1

AuxInfo 1/1/N:31,32,33,1,2,3,4,5,6,7,8,9,10,11,19,20,21,22,23,24,12,14,13,15,16,17,18,25,26,27,28,29,30,34,35,36,37,38,39/F:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s5;s3;s4;d6;s8;d7;d9;d10s12;d11s14;d13s15;;;;s19;s20;s21;;;;s12s13s19s25;s14s20s26;s15s21s27s29;;;;s16s25;s17s26;s18s27;s22s25s31;s23s26s32;s24s27s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s35;s36;s37;s38;s39;/rC:.0051,1.0055,0;2.3827,7.6342,0;;1.7888,8.4456,0;.0795,3.4235,0;.8736,1.5067,0;1.9826,6.7147,0;.6734,2.6121,0;.4797,4.343,0;.8635,-.5043,0;.7947,8.3374,0;1.7426,.9967,0;1.6675,2.7202,0;.9806,6.6079,0;1.4816,4.4498,0;1.7415,-.0079,0;.3841,7.4162,0;2.0782,3.6415,0;3.2838,2.1191,0;.4091,4.789,0;2.0531,6.2687,0;4.2379,1.8138,0;-.5395,4.467,0;3.0017,6.5907,0;3.2908,.4981,0;-.5605,6.088,0;3.0228,4.9697,0;2.6984,1.3061,0;.3962,5.7908,0;2.066,5.2669,0;4.4543,-.1654,0;-2.4544,6.4241,0;4.9166,4.6336,0;2.6967,-.3194,0;-.5691,7.0986,0;3.0314,3.9591,0;4.2422,.8118,0;-1.1388,5.27,0;3.6011,5.7877,0;-.4273,1.2566,0;2.8797,7.6894,0;-.4343,-.2478,0;1.9906,8.903,0;-.4174,3.3683,0;.8754,2.0067,0;2.2785,6.3117,0;.4717,2.1546,0;.1838,4.746,0;.86,-1.0043,0;.5002,8.7415,0;2.8497,2.3672,0;3.4852,2.5768,0;.9057,4.8477,0;.5194,4.3013,0;1.5566,6.21,0;1.9428,6.7564,0;4.3397,2.3033,0;4.7354,1.7637,0;-.3302,4.0129,0;-.9692,4.2115,0;2.7925,7.0447,0;3.4315,6.8462,0;3.4432,.9743,0;-.1592,6.3862,0;2.6214,4.6715,0;4.943,-.0594,0;4.5604,-.6541,0;3.9657,-.2715,0;-2.7841,6.0483,0;-2.1246,6.8,0;-2.8302,6.7539,0;5.2464,5.0094,0;4.5869,4.2577,0;5.2925,4.3038,0;2.8509,-.795,0;-.9759,7.3892,0;3.4382,3.6685,0;4.7392,.8662,0;-1.5061,4.9307,0;3.9683,6.127,0;

Duplicates ChEBI5741_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5741_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5741_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5741_p7.sdf

Formula	C₃₃H₄₁N₆
MW	521.73
InChIKey	DPVWJPVYOXKFRQ-QGZPQZOBNA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	80
Number_Heavy_Atoms	39
Number_Rings	9
Number_Bonds	88
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	6
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	4.89
logP	5.2801
PSA	49.41
MR	180.426
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	672.2555
PM7_Total_Energy_ev	-5697.66852
PM7_Electronic_Energy_ev	-70121.62779
PM7_Dipole_Debye	13.35759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.959
PM7_LUMO_Energy_ev	-7.867
PM7_COSMO_Area_square_ang	452.32
PM7_COSMO_Volue_cubic_ang	654.07
PM7_Electron_Affinity_ev	7.867
PM7_Ionization_Energy_ev	15.959
PM7_Energy_Gap_ev	8.092
PM7_Global_Hardness_ev	4.046
PM7_Global_Softness_ev	0.24715768660405338
PM7_Chemical_Potential_ev	-11.913
PM7_Electronigativity_ev	11.913
PM7_Back_Donation_Energy_ev	-1.0115
PM7_Electrophilicity_ev	17.538256178942166
OPENEYE_Name	(3~{R},3~{a}~{R},8~{b}~{R})-5-[(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]-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)c4cccc5c4NC6C5(CC[NH+]6C)C78c9ccccc9NC7[NH+](CC8)C
Canonical_SMILES	C[N@@H+]1CC[C@]2([C@@H]1Nc1c2cccc1)c1cccc2c1N[C@H]1[C@@]2(CC[N@H+]1C)[C@@]12CC[N@@H+]([C@@H]1Nc1c2cccc1)C
InChI	1/C33H38N6/c1-37-18-15-31(21-9-4-6-13-25(21)34-28(31)37)23-11-8-12-24-27(23)36-30-33(24,17-20-39(30)3)32-16-19-38(2)29(32)35-26-14-7-5-10-22(26)32/h4-14,28-30,34-36H,15-20H2,1-3H3/p+3/fC33H41N6/h37-39H/q+3
InChI_3D	1S/C33H38N6/c1-37-18-15-31(21-9-4-6-13-25(21)34-28(31)37)23-11-8-12-24-27(23)36-30-33(24,17-20-39(30)3)32-16-19-38(2)29(32)35-26-14-7-5-10-22(26)32/h4-14,28-30,34-36H,15-20H2,1-3H3/p+3/t28-,29+,30-,31-,32-,33+/m1/s1
AuxInfo	1/1/N:31,32,33,1,2,3,4,5,6,7,8,9,10,11,19,20,21,22,23,24,12,14,13,15,16,17,18,25,26,27,28,29,30,34,35,36,37,38,39/F:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s5;s3;s4;d6;s8;d7;d9;d10s12;d11s14;d13s15;;;;s19;s20;s21;;;;s12s13s19s25;s14s20s26;s15s21s27s29;;;;s16s25;s17s26;s18s27;s22s25s31;s23s26s32;s24s27s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s35;s36;s37;s38;s39;/rC:.0051,1.0055,0;2.3827,7.6342,0;;1.7888,8.4456,0;.0795,3.4235,0;.8736,1.5067,0;1.9826,6.7147,0;.6734,2.6121,0;.4797,4.343,0;.8635,-.5043,0;.7947,8.3374,0;1.7426,.9967,0;1.6675,2.7202,0;.9806,6.6079,0;1.4816,4.4498,0;1.7415,-.0079,0;.3841,7.4162,0;2.0782,3.6415,0;3.2838,2.1191,0;.4091,4.789,0;2.0531,6.2687,0;4.2379,1.8138,0;-.5395,4.467,0;3.0017,6.5907,0;3.2908,.4981,0;-.5605,6.088,0;3.0228,4.9697,0;2.6984,1.3061,0;.3962,5.7908,0;2.066,5.2669,0;4.4543,-.1654,0;-2.4544,6.4241,0;4.9166,4.6336,0;2.6967,-.3194,0;-.5691,7.0986,0;3.0314,3.9591,0;4.2422,.8118,0;-1.1388,5.27,0;3.6011,5.7877,0;-.4273,1.2566,0;2.8797,7.6894,0;-.4343,-.2478,0;1.9906,8.903,0;-.4174,3.3683,0;.8754,2.0067,0;2.2785,6.3117,0;.4717,2.1546,0;.1838,4.746,0;.86,-1.0043,0;.5002,8.7415,0;2.8497,2.3672,0;3.4852,2.5768,0;.9057,4.8477,0;.5194,4.3013,0;1.5566,6.21,0;1.9428,6.7564,0;4.3397,2.3033,0;4.7354,1.7637,0;-.3302,4.0129,0;-.9692,4.2115,0;2.7925,7.0447,0;3.4315,6.8462,0;3.4432,.9743,0;-.1592,6.3862,0;2.6214,4.6715,0;4.943,-.0594,0;4.5604,-.6541,0;3.9657,-.2715,0;-2.7841,6.0483,0;-2.1246,6.8,0;-2.8302,6.7539,0;5.2464,5.0094,0;4.5869,4.2577,0;5.2925,4.3038,0;2.8509,-.795,0;-.9759,7.3892,0;3.4382,3.6685,0;4.7392,.8662,0;-1.5061,4.9307,0;3.9683,6.127,0;
Duplicates	ChEBI5741_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5741_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5741_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5741_p7.sdf