CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5741_p0 (2467)

Formula C₃₃H₃₈N₆

MW 518.7

InChIKey DPVWJPVYOXKFRQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 9

Number_Bonds 85

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.89

logP 4.6375

PSA 45.81

MR 177.538

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.19516

PM7_Total_Energy_ev -5682.12089

PM7_Electronic_Energy_ev -67910.43693

PM7_Dipole_Debye 2.83663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.912

PM7_LUMO_Energy_ev 0.338

PM7_COSMO_Area_square_ang 452.49

PM7_COSMO_Volue_cubic_ang 634.31

PM7_Electron_Affinity_ev -0.338

PM7_Ionization_Energy_ev 7.912

PM7_Energy_Gap_ev 8.25

PM7_Global_Hardness_ev 4.125

PM7_Global_Softness_ev 0.24242424242424243

PM7_Chemical_Potential_ev -3.787

PM7_Electronigativity_ev 3.787

PM7_Back_Donation_Energy_ev -1.03125

PM7_Electrophilicity_ev 1.7383477575757575

OPENEYE_Name (3~{R},3~{a}~{R},8~{b}~{R})-5-[(3~{R},3~{a}~{R},8~{b}~{R})-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indol-8~{b}-yl]-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)c4cccc5c4NC6C5(CCN6C)C78c9ccccc9NC7N(CC8)C

Canonical_SMILES CN1CC[C@]2([C@@H]1Nc1c2cccc1)c1cccc2c1N[C@H]1[C@@]2(CCN1C)[C@@]12CCN([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

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/t28-,29+,30-,31-,32-,33+/m1/s1

AuxInfo 1/0/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/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.0537,.2275,0;-2.1388,5.2571,0;4.601,5.8006,0;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;3.5855,.0942,0;-1.0377,6.2374,0;3.4999,4.8203,0;5.3459,.6333,0;4.7616,-.1783,0;5.4595,-.0646,0;-2.1323,4.7572,0;-2.1452,5.7571,0;-2.6387,5.2507,0;4.6075,5.3006,0;4.5946,6.3005,0;5.101,5.807,0;2.8509,-.795,0;-.9759,7.3892,0;3.4382,3.6685,0;

Duplicates ChEBI5741_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5741_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5741_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5741_p0.sdf

Formula	C₃₃H₃₈N₆
MW	518.7
InChIKey	DPVWJPVYOXKFRQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	9
Number_Bonds	85
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.89
logP	4.6375
PSA	45.81
MR	177.538
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.19516
PM7_Total_Energy_ev	-5682.12089
PM7_Electronic_Energy_ev	-67910.43693
PM7_Dipole_Debye	2.83663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.912
PM7_LUMO_Energy_ev	0.338
PM7_COSMO_Area_square_ang	452.49
PM7_COSMO_Volue_cubic_ang	634.31
PM7_Electron_Affinity_ev	-0.338
PM7_Ionization_Energy_ev	7.912
PM7_Energy_Gap_ev	8.25
PM7_Global_Hardness_ev	4.125
PM7_Global_Softness_ev	0.24242424242424243
PM7_Chemical_Potential_ev	-3.787
PM7_Electronigativity_ev	3.787
PM7_Back_Donation_Energy_ev	-1.03125
PM7_Electrophilicity_ev	1.7383477575757575
OPENEYE_Name	(3~{R},3~{a}~{R},8~{b}~{R})-5-[(3~{R},3~{a}~{R},8~{b}~{R})-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indol-8~{b}-yl]-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)c4cccc5c4NC6C5(CCN6C)C78c9ccccc9NC7N(CC8)C
Canonical_SMILES	CN1CC[C@]2([C@@H]1Nc1c2cccc1)c1cccc2c1N[C@H]1[C@@]2(CCN1C)[C@@]12CCN([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
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/t28-,29+,30-,31-,32-,33+/m1/s1
AuxInfo	1/0/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/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.0537,.2275,0;-2.1388,5.2571,0;4.601,5.8006,0;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;3.5855,.0942,0;-1.0377,6.2374,0;3.4999,4.8203,0;5.3459,.6333,0;4.7616,-.1783,0;5.4595,-.0646,0;-2.1323,4.7572,0;-2.1452,5.7571,0;-2.6387,5.2507,0;4.6075,5.3006,0;4.5946,6.3005,0;5.101,5.807,0;2.8509,-.795,0;-.9759,7.3892,0;3.4382,3.6685,0;
Duplicates	ChEBI5741_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5741_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5741_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5741_p0.sdf