CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188983_p0_t0 (2531000)

Formula C₃₅H₅₅N₃O

MW 533.84

InChIKey HKGOIYLOINYCRP-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 100

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.71

logP 7.9929

PSA 49.94

MR 162.599

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.20395

PM7_Total_Energy_ev -5895.23472

PM7_Electronic_Energy_ev -72265.56273

PM7_Dipole_Debye 2.17791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev 0.905

PM7_COSMO_Area_square_ang 518.3

PM7_COSMO_Volue_cubic_ang 713.37

PM7_Electron_Affinity_ev -0.905

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 9.719

PM7_Global_Hardness_ev 4.8595

PM7_Global_Softness_ev 0.20578248791027884

PM7_Chemical_Potential_ev -3.9545

PM7_Electronigativity_ev 3.9545

PM7_Back_Donation_Energy_ev -1.214875

PM7_Electrophilicity_ev 1.609020501080358

OPENEYE_Name (1~{R},2~{R},10~{R},13~{R},14~{R},17~{S},20~{R},21~{R},22~{R})-20-isopropenyl-2,9,9,13,14-pentamethyl-~{N}-[[(2~{S})-tetrahydrofuran-2-yl]methyl]-6,7-diazahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-4,7-dien-17-amine

SMILES c1c2c(n[nH]1)C(C3CCC4(C(C3(C2)C)CCC5C4(CCC6(C5C(CC6)C(=C)C)NCC7CCCO7)C)C)(C)C

Canonical_SMILES CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)Cc2c[nH]nc2C1(C)C)NC[C@@H]1CCCO1

InChI 1/C35H55N3O/c1-22(2)25-12-15-35(36-21-24-9-8-18-39-24)17-16-33(6)26(29(25)35)10-11-28-32(5)19-23-20-37-38-30(23)31(3,4)27(32)13-14-34(28,33)7/h20,24-29,36H,1,8-19,21H2,2-7H3,(H,37,38)/f/h37H

InChI_3D 1S/C35H55N3O/c1-22(2)25-12-15-35(36-21-24-9-8-18-39-24)17-16-33(6)26(29(25)35)10-11-28-32(5)19-23-20-37-38-30(23)31(3,4)27(32)13-14-34(28,33)7/h20,24-29,36H,1,8-19,21H2,2-7H3,(H,37,38)/t24-,25-,26+,27-,28+,29+,32-,33+,34+,35-/m0/s1

AuxInfo 1/1/N:4,29,30,31,32,33,34,7,12,9,10,8,11,13,15,14,16,17,6,1,35,5,2,23,18,19,20,21,22,3,24,25,26,27,28,38,37,36,39/E:(3,4)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;s2;;;;s9;;s7;s11;;s8;s14;s7;s5s8;s9;s11;s10;s18s19;s12;s3s20;s6s20s21;s14s19;s13s21s26;s15s16s22;s5;s24;s24;s25;s26;s27;s23;d3;s1s36;s28s35;s17s23;s1;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s37;s38;/rC:-4.5531,8.0139,0;-3.9661,7.2043,0;-4.5548,6.3959,0;4.1801,7.7398,0;3.1857,7.8454,0;-2.9717,7.0987,0;;3.021,5.9298,0;.0115,6.7819,0;-.9829,6.8875,0;-2.7488,4.4623,0;1.0015,0,0;-1.7544,4.3568,0;.2344,4.1456,0;2.8121,4.9518,0;1.2288,4.04,0;-.3065,.9518,0;2.1555,6.4307,0;.4173,5.8679,0;-3.1546,5.3763,0;-1.5715,6.0791,0;1.4117,5.7624,0;1.3133,.9518,0;-4.149,5.4819,0;-2.566,6.1847,0;-.1714,5.0596,0;-1.1658,5.1651,0;1.8174,4.8484,0;2.7799,8.7594,0;-5.8475,5.0603,0;-4.0288,3.736,0;-3.5604,6.2903,0;.823,4.954,0;-.4557,3.5657,0;2.1899,2.4664,0;-5.5055,6.7059,0;-5.5044,7.7059,0;2.6908,3.3319,0;.5008,1.5426,0;-4.398,8.4893,0;4.4744,8.144,0;4.383,7.2828,0;-2.4864,7.2191,0;-3.0061,7.5975,0;.0518,-.4973,0;-.4893,-.1031,0;3.4964,5.7748,0;3.2249,6.3863,0;.4968,6.9024,0;-.0228,7.2807,0;-.8446,7.368,0;-1.4321,7.1072,0;-3.2341,4.3419,0;-2.7145,3.9635,0;1.4904,-.1047,0;.9488,-.4972,0;-1.8928,3.8763,0;-1.3053,4.1371,0;-.2509,4.0251,0;.2687,3.6468,0;2.8115,4.4519,0;3.3093,4.8991,0;1.0905,3.5595,0;1.678,3.8203,0;-.7634,.7487,0;-.5571,1.3845,0;1.7843,6.7657,0;-.0799,5.9207,0;-2.6574,5.3235,0;-1.0743,6.0263,0;1.2577,6.238,0;1.7697,.7476,0;2.3229,8.5565,0;3.2369,8.9622,0;2.577,9.2163,0;-5.9679,5.5456,0;-5.727,4.5751,0;-6.3328,4.9399,0;-4.5276,3.7017,0;-3.53,3.7704,0;-3.9944,3.2372,0;-3.5076,6.7875,0;-3.6132,5.7931,0;-4.0576,6.3431,0;.7702,4.4568,0;.8758,5.4512,0;1.3202,4.9012,0;-.9127,3.3628,0;.0013,3.7686,0;-.2528,3.1087,0;2.6227,2.216,0;1.7572,2.7169,0;-5.9086,8.0002,0;3.1908,3.3314,0;

Duplicates CHEMBL5188983_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188983_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188983_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188983_p0_t0.sdf

Formula	C₃₅H₅₅N₃O
MW	533.84
InChIKey	HKGOIYLOINYCRP-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	100
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.71
logP	7.9929
PSA	49.94
MR	162.599
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.20395
PM7_Total_Energy_ev	-5895.23472
PM7_Electronic_Energy_ev	-72265.56273
PM7_Dipole_Debye	2.17791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	0.905
PM7_COSMO_Area_square_ang	518.3
PM7_COSMO_Volue_cubic_ang	713.37
PM7_Electron_Affinity_ev	-0.905
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	9.719
PM7_Global_Hardness_ev	4.8595
PM7_Global_Softness_ev	0.20578248791027884
PM7_Chemical_Potential_ev	-3.9545
PM7_Electronigativity_ev	3.9545
PM7_Back_Donation_Energy_ev	-1.214875
PM7_Electrophilicity_ev	1.609020501080358
OPENEYE_Name	(1~{R},2~{R},10~{R},13~{R},14~{R},17~{S},20~{R},21~{R},22~{R})-20-isopropenyl-2,9,9,13,14-pentamethyl-~{N}-[[(2~{S})-tetrahydrofuran-2-yl]methyl]-6,7-diazahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-4,7-dien-17-amine
SMILES	c1c2c(n[nH]1)C(C3CCC4(C(C3(C2)C)CCC5C4(CCC6(C5C(CC6)C(=C)C)NCC7CCCO7)C)C)(C)C
Canonical_SMILES	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)Cc2c[nH]nc2C1(C)C)NC[C@@H]1CCCO1
InChI	1/C35H55N3O/c1-22(2)25-12-15-35(36-21-24-9-8-18-39-24)17-16-33(6)26(29(25)35)10-11-28-32(5)19-23-20-37-38-30(23)31(3,4)27(32)13-14-34(28,33)7/h20,24-29,36H,1,8-19,21H2,2-7H3,(H,37,38)/f/h37H
InChI_3D	1S/C35H55N3O/c1-22(2)25-12-15-35(36-21-24-9-8-18-39-24)17-16-33(6)26(29(25)35)10-11-28-32(5)19-23-20-37-38-30(23)31(3,4)27(32)13-14-34(28,33)7/h20,24-29,36H,1,8-19,21H2,2-7H3,(H,37,38)/t24-,25-,26+,27-,28+,29+,32-,33+,34+,35-/m0/s1
AuxInfo	1/1/N:4,29,30,31,32,33,34,7,12,9,10,8,11,13,15,14,16,17,6,1,35,5,2,23,18,19,20,21,22,3,24,25,26,27,28,38,37,36,39/E:(3,4)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;s2;;;;s9;;s7;s11;;s8;s14;s7;s5s8;s9;s11;s10;s18s19;s12;s3s20;s6s20s21;s14s19;s13s21s26;s15s16s22;s5;s24;s24;s25;s26;s27;s23;d3;s1s36;s28s35;s17s23;s1;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s37;s38;/rC:-4.5531,8.0139,0;-3.9661,7.2043,0;-4.5548,6.3959,0;4.1801,7.7398,0;3.1857,7.8454,0;-2.9717,7.0987,0;;3.021,5.9298,0;.0115,6.7819,0;-.9829,6.8875,0;-2.7488,4.4623,0;1.0015,0,0;-1.7544,4.3568,0;.2344,4.1456,0;2.8121,4.9518,0;1.2288,4.04,0;-.3065,.9518,0;2.1555,6.4307,0;.4173,5.8679,0;-3.1546,5.3763,0;-1.5715,6.0791,0;1.4117,5.7624,0;1.3133,.9518,0;-4.149,5.4819,0;-2.566,6.1847,0;-.1714,5.0596,0;-1.1658,5.1651,0;1.8174,4.8484,0;2.7799,8.7594,0;-5.8475,5.0603,0;-4.0288,3.736,0;-3.5604,6.2903,0;.823,4.954,0;-.4557,3.5657,0;2.1899,2.4664,0;-5.5055,6.7059,0;-5.5044,7.7059,0;2.6908,3.3319,0;.5008,1.5426,0;-4.398,8.4893,0;4.4744,8.144,0;4.383,7.2828,0;-2.4864,7.2191,0;-3.0061,7.5975,0;.0518,-.4973,0;-.4893,-.1031,0;3.4964,5.7748,0;3.2249,6.3863,0;.4968,6.9024,0;-.0228,7.2807,0;-.8446,7.368,0;-1.4321,7.1072,0;-3.2341,4.3419,0;-2.7145,3.9635,0;1.4904,-.1047,0;.9488,-.4972,0;-1.8928,3.8763,0;-1.3053,4.1371,0;-.2509,4.0251,0;.2687,3.6468,0;2.8115,4.4519,0;3.3093,4.8991,0;1.0905,3.5595,0;1.678,3.8203,0;-.7634,.7487,0;-.5571,1.3845,0;1.7843,6.7657,0;-.0799,5.9207,0;-2.6574,5.3235,0;-1.0743,6.0263,0;1.2577,6.238,0;1.7697,.7476,0;2.3229,8.5565,0;3.2369,8.9622,0;2.577,9.2163,0;-5.9679,5.5456,0;-5.727,4.5751,0;-6.3328,4.9399,0;-4.5276,3.7017,0;-3.53,3.7704,0;-3.9944,3.2372,0;-3.5076,6.7875,0;-3.6132,5.7931,0;-4.0576,6.3431,0;.7702,4.4568,0;.8758,5.4512,0;1.3202,4.9012,0;-.9127,3.3628,0;.0013,3.7686,0;-.2528,3.1087,0;2.6227,2.216,0;1.7572,2.7169,0;-5.9086,8.0002,0;3.1908,3.3314,0;
Duplicates	CHEMBL5188983_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188983_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188983_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188983_p0_t0.sdf