CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193348 (2535834)

Formula C₃₃H₄₄N₄O₂

MW 528.74

InChIKey IKIIWFWMSPYIDX-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.03

logP 7.2032

PSA 87.14

MR 158.722

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.68931

PM7_Total_Energy_ev -5982.41543

PM7_Electronic_Energy_ev -65897.93433

PM7_Dipole_Debye 0.99011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -1.244

PM7_COSMO_Area_square_ang 509.04

PM7_COSMO_Volue_cubic_ang 661.23

PM7_Electron_Affinity_ev 1.244

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 7.637

PM7_Global_Hardness_ev 3.8185

PM7_Global_Softness_ev 0.261882938326568

PM7_Chemical_Potential_ev -5.0625

PM7_Electronigativity_ev 5.0625

PM7_Back_Donation_Energy_ev -0.954625

PM7_Electrophilicity_ev 3.355886637423072

OPENEYE_Name 1-[(14~{S},15~{S},18~{S},21~{R},23~{R},24~{S})-10,14,15,18,21,24-hexamethyl-5,8-diazahexacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]hexacosa-1(26),2,4,6,8,10,12-heptaen-21-yl]-3-(2-hydroxyethyl)urea

SMILES c1c2c(c(c3c1nccn3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)NCCO)C)C)C)C

Canonical_SMILES OCCNC(=O)N[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC=C3[C@@]([C@]1(CC2)C)(C)C=Cc1c3cc2nccnc2c1C)C

InChI 1/C33H44N4O2/c1-21-22-7-9-31(4)24(23(22)19-25-27(21)35-16-15-34-25)8-10-32(5)26-20-30(3,37-28(39)36-17-18-38)13-11-29(26,2)12-14-33(31,32)6/h7-9,15-16,19,26,38H,10-14,17-18,20H2,1-6H3,(H2,36,37,39)/f/h36-37H

InChI_3D 1S/C33H44N4O2/c1-21-22-7-9-31(4)24(23(22)19-25-27(21)35-16-15-34-25)8-10-32(5)26-20-30(3,37-28(39)36-17-18-38)13-11-29(26,2)12-14-33(31,32)6/h7-9,15-16,19,26,38H,10-14,17-18,20H2,1-6H3,(H2,36,37,39)/t26-,29-,30-,31-,32+,33-/m1/s1

AuxInfo 1/1/N:26,29,31,27,28,30,9,11,10,14,17,15,18,16,2,3,32,33,1,19,6,5,4,12,7,20,8,13,23,25,21,22,24,34,35,37,36,39,38/F:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s4;d5;s1;s6s7;s5;d9;;s4d11;;s11;;s15;;s17;;s19;s10s12;s14s20;s15s17s20;s16s21s22;s18s19;s6;s21;s22;s23;s24;s25;;s32;s2d7;s3d8;s13s25;s13s32;d13;s33;s1;s2;s3;s9;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s36;s37;s39;/rC:-6.0915,-2.5619,0;-8.7114,-3.0739,0;-8.7127,-4.088,0;-5.2141,-3.0611,0;-5.2096,-4.0778,0;-6.0846,-4.5866,0;-6.9621,-3.0695,0;-6.9613,-4.0828,0;-4.3283,-4.5801,0;-3.4508,-4.067,0;-4.3523,-1.5417,0;-4.3422,-2.5488,0;-.1218,2.7839,0;-3.4852,-1.0267,0;-.8461,-2.5255,0;-1.7188,-3.0353,0;.0069,-1.0053,0;;-1.7412,-.0155,0;-1.732,-1.0154,0;-3.4618,-3.0489,0;-2.5991,-1.5245,0;-.8582,-1.5131,0;-2.595,-2.5355,0;-.8795,.4952,0;-6.082,-5.5866,0;-4.3233,-3.5566,0;-3.4611,-2.0313,0;-.8647,-.5131,0;-2.5807,-4.2854,0;-2.0193,1.8231,0;.1602,4.4929,0;-.1921,5.4288,0;-7.8389,-2.5681,0;-7.8367,-4.594,0;.2306,1.8481,0;.5126,3.557,0;-1.1084,2.9467,0;-.5444,6.3646,0;-6.0941,-2.0619,0;-9.1445,-2.824,0;-9.1459,-4.3377,0;-4.3255,-5.0801,0;-3.0158,-4.3135,0;-4.7881,-1.2966,0;-3.8112,-.6476,0;-3.1684,-.6399,0;-.3546,-2.4339,0;-.6716,-2.9941,0;-1.3954,-3.4167,0;-2.0382,-3.42,0;.4987,-.915,0;.1812,-1.4739,0;.1665,.4714,0;.4931,-.0828,0;-2.2327,-.1072,0;-1.9172,.4525,0;-1.7287,-1.5154,0;-5.582,-5.5853,0;-6.582,-5.5879,0;-6.0808,-6.0866,0;-4.5772,-3.1258,0;-4.0695,-3.9874,0;-4.7541,-3.8104,0;-3.2077,-2.4624,0;-3.7146,-1.6003,0;-3.8922,-2.2847,0;-1.3647,-.5164,0;-.3647,-.5099,0;-.868,-.0131,0;-3.0807,-4.2895,0;-2.0807,-4.2814,0;-2.5766,-4.7854,0;-2.3987,1.4974,0;-1.6399,2.1488,0;-2.345,2.2025,0;-.3077,4.3167,0;.6282,4.6691,0;.2758,5.6049,0;-.6601,5.2526,0;.7239,1.7667,0;1.0059,3.4756,0;-.2273,6.7512,0;

Duplicates CHEMBL5193348

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193348.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193348.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193348.sdf

Formula	C₃₃H₄₄N₄O₂
MW	528.74
InChIKey	IKIIWFWMSPYIDX-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.03
logP	7.2032
PSA	87.14
MR	158.722
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.68931
PM7_Total_Energy_ev	-5982.41543
PM7_Electronic_Energy_ev	-65897.93433
PM7_Dipole_Debye	0.99011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-1.244
PM7_COSMO_Area_square_ang	509.04
PM7_COSMO_Volue_cubic_ang	661.23
PM7_Electron_Affinity_ev	1.244
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	7.637
PM7_Global_Hardness_ev	3.8185
PM7_Global_Softness_ev	0.261882938326568
PM7_Chemical_Potential_ev	-5.0625
PM7_Electronigativity_ev	5.0625
PM7_Back_Donation_Energy_ev	-0.954625
PM7_Electrophilicity_ev	3.355886637423072
OPENEYE_Name	1-[(14~{S},15~{S},18~{S},21~{R},23~{R},24~{S})-10,14,15,18,21,24-hexamethyl-5,8-diazahexacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]hexacosa-1(26),2,4,6,8,10,12-heptaen-21-yl]-3-(2-hydroxyethyl)urea
SMILES	c1c2c(c(c3c1nccn3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)NCCO)C)C)C)C
Canonical_SMILES	OCCNC(=O)N[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC=C3[C@@]([C@]1(CC2)C)(C)C=Cc1c3cc2nccnc2c1C)C
InChI	1/C33H44N4O2/c1-21-22-7-9-31(4)24(23(22)19-25-27(21)35-16-15-34-25)8-10-32(5)26-20-30(3,37-28(39)36-17-18-38)13-11-29(26,2)12-14-33(31,32)6/h7-9,15-16,19,26,38H,10-14,17-18,20H2,1-6H3,(H2,36,37,39)/f/h36-37H
InChI_3D	1S/C33H44N4O2/c1-21-22-7-9-31(4)24(23(22)19-25-27(21)35-16-15-34-25)8-10-32(5)26-20-30(3,37-28(39)36-17-18-38)13-11-29(26,2)12-14-33(31,32)6/h7-9,15-16,19,26,38H,10-14,17-18,20H2,1-6H3,(H2,36,37,39)/t26-,29-,30-,31-,32+,33-/m1/s1
AuxInfo	1/1/N:26,29,31,27,28,30,9,11,10,14,17,15,18,16,2,3,32,33,1,19,6,5,4,12,7,20,8,13,23,25,21,22,24,34,35,37,36,39,38/F:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s4;d5;s1;s6s7;s5;d9;;s4d11;;s11;;s15;;s17;;s19;s10s12;s14s20;s15s17s20;s16s21s22;s18s19;s6;s21;s22;s23;s24;s25;;s32;s2d7;s3d8;s13s25;s13s32;d13;s33;s1;s2;s3;s9;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s36;s37;s39;/rC:-6.0915,-2.5619,0;-8.7114,-3.0739,0;-8.7127,-4.088,0;-5.2141,-3.0611,0;-5.2096,-4.0778,0;-6.0846,-4.5866,0;-6.9621,-3.0695,0;-6.9613,-4.0828,0;-4.3283,-4.5801,0;-3.4508,-4.067,0;-4.3523,-1.5417,0;-4.3422,-2.5488,0;-.1218,2.7839,0;-3.4852,-1.0267,0;-.8461,-2.5255,0;-1.7188,-3.0353,0;.0069,-1.0053,0;;-1.7412,-.0155,0;-1.732,-1.0154,0;-3.4618,-3.0489,0;-2.5991,-1.5245,0;-.8582,-1.5131,0;-2.595,-2.5355,0;-.8795,.4952,0;-6.082,-5.5866,0;-4.3233,-3.5566,0;-3.4611,-2.0313,0;-.8647,-.5131,0;-2.5807,-4.2854,0;-2.0193,1.8231,0;.1602,4.4929,0;-.1921,5.4288,0;-7.8389,-2.5681,0;-7.8367,-4.594,0;.2306,1.8481,0;.5126,3.557,0;-1.1084,2.9467,0;-.5444,6.3646,0;-6.0941,-2.0619,0;-9.1445,-2.824,0;-9.1459,-4.3377,0;-4.3255,-5.0801,0;-3.0158,-4.3135,0;-4.7881,-1.2966,0;-3.8112,-.6476,0;-3.1684,-.6399,0;-.3546,-2.4339,0;-.6716,-2.9941,0;-1.3954,-3.4167,0;-2.0382,-3.42,0;.4987,-.915,0;.1812,-1.4739,0;.1665,.4714,0;.4931,-.0828,0;-2.2327,-.1072,0;-1.9172,.4525,0;-1.7287,-1.5154,0;-5.582,-5.5853,0;-6.582,-5.5879,0;-6.0808,-6.0866,0;-4.5772,-3.1258,0;-4.0695,-3.9874,0;-4.7541,-3.8104,0;-3.2077,-2.4624,0;-3.7146,-1.6003,0;-3.8922,-2.2847,0;-1.3647,-.5164,0;-.3647,-.5099,0;-.868,-.0131,0;-3.0807,-4.2895,0;-2.0807,-4.2814,0;-2.5766,-4.7854,0;-2.3987,1.4974,0;-1.6399,2.1488,0;-2.345,2.2025,0;-.3077,4.3167,0;.6282,4.6691,0;.2758,5.6049,0;-.6601,5.2526,0;.7239,1.7667,0;1.0059,3.4756,0;-.2273,6.7512,0;
Duplicates	CHEMBL5193348
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193348.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193348.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193348.sdf