CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38972_p0 (12577)

Formula C₂₄H₃₀N₄

MW 374.53

InChIKey UEOHDZULNTUKEK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 3.091

PSA 12.96

MR 128.76

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.79096

PM7_Total_Energy_ev -4096.35016

PM7_Electronic_Energy_ev -41843.80692

PM7_Dipole_Debye 0.04516

PM7_Point_Group C2

PM7_HOMO_Energy_ev -7.776

PM7_LUMO_Energy_ev 0.593

PM7_COSMO_Area_square_ang 352.58

PM7_COSMO_Volue_cubic_ang 466.21

PM7_Electron_Affinity_ev -0.593

PM7_Ionization_Energy_ev 7.776

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -3.5915

PM7_Electronigativity_ev 3.5915

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 1.5412680427769148

OPENEYE_Name (3~{S},3~{a}~{R},4~{S},8~{b}~{S})-8~{b}-[(3~{S},3~{a}~{R},4~{S},8~{b}~{S})-3,4-dimethyl-2,3~{a}-dihydro-1~{H}-pyrrolo[2,3-b]indol-8~{b}-yl]-3,4-dimethyl-2,3~{a}-dihydro-1~{H}-pyrrolo[2,3-b]indole

SMILES c1ccc2c(c1)C3(CCN(C3N2C)C)C45c6ccccc6N(C4N(CC5)C)C

Canonical_SMILES CN1CC[C@@]2([C@H]1N(C)c1c2cccc1)[C@@]12CCN([C@@H]1N(c1c2cccc1)C)C

InChI 1/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3

InChI_3D 1S/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3/t21-,22-,23-,24-/m1/s1

AuxInfo 1/0/N:23,24,21,22,1,2,3,4,5,6,7,8,13,14,15,16,9,10,11,12,17,18,19,20,27,28,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;;s9s13s17;s10s14s18s19;;;;;s11s17s21;s12s18s22;s15s17s23;s16s18s24;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;s24;s24;/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;3.0051,-1.2706,0;1.3608,5.297,0;5.0537,.2275,0;-.6878,3.7988,0;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;3.5855,.0942,0;.7804,3.9321,0;3.4808,-1.1164,0;2.5295,-1.4249,0;3.1594,-1.7463,0;.8852,5.1428,0;1.8364,5.4512,0;1.2066,5.7726,0;5.3459,.6333,0;4.7616,-.1783,0;5.4595,-.0646,0;-.98,3.3931,0;-.3957,4.2046,0;-1.0936,4.091,0;

Duplicates ChEBI38972_p0;ChEBI38973_p0;ChEBI38974_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38972_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38972_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38972_p0.sdf

Formula	C₂₄H₃₀N₄
MW	374.53
InChIKey	UEOHDZULNTUKEK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	3.091
PSA	12.96
MR	128.76
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.79096
PM7_Total_Energy_ev	-4096.35016
PM7_Electronic_Energy_ev	-41843.80692
PM7_Dipole_Debye	0.04516
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-7.776
PM7_LUMO_Energy_ev	0.593
PM7_COSMO_Area_square_ang	352.58
PM7_COSMO_Volue_cubic_ang	466.21
PM7_Electron_Affinity_ev	-0.593
PM7_Ionization_Energy_ev	7.776
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-3.5915
PM7_Electronigativity_ev	3.5915
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	1.5412680427769148
OPENEYE_Name	(3~{S},3~{a}~{R},4~{S},8~{b}~{S})-8~{b}-[(3~{S},3~{a}~{R},4~{S},8~{b}~{S})-3,4-dimethyl-2,3~{a}-dihydro-1~{H}-pyrrolo[2,3-b]indol-8~{b}-yl]-3,4-dimethyl-2,3~{a}-dihydro-1~{H}-pyrrolo[2,3-b]indole
SMILES	c1ccc2c(c1)C3(CCN(C3N2C)C)C45c6ccccc6N(C4N(CC5)C)C
Canonical_SMILES	CN1CC[C@@]2([C@H]1N(C)c1c2cccc1)[C@@]12CCN([C@@H]1N(c1c2cccc1)C)C
InChI	1/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3
InChI_3D	1S/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3/t21-,22-,23-,24-/m1/s1
AuxInfo	1/0/N:23,24,21,22,1,2,3,4,5,6,7,8,13,14,15,16,9,10,11,12,17,18,19,20,27,28,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;;s9s13s17;s10s14s18s19;;;;;s11s17s21;s12s18s22;s15s17s23;s16s18s24;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;s24;s24;/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;3.0051,-1.2706,0;1.3608,5.297,0;5.0537,.2275,0;-.6878,3.7988,0;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;3.5855,.0942,0;.7804,3.9321,0;3.4808,-1.1164,0;2.5295,-1.4249,0;3.1594,-1.7463,0;.8852,5.1428,0;1.8364,5.4512,0;1.2066,5.7726,0;5.3459,.6333,0;4.7616,-.1783,0;5.4595,-.0646,0;-.98,3.3931,0;-.3957,4.2046,0;-1.0936,4.091,0;
Duplicates	ChEBI38972_p0;ChEBI38973_p0;ChEBI38974_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38972_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38972_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38972_p0.sdf